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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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/Becn1-380333fa/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Becn1-380333fa/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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1659.073907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.687757 (E_RNA) where: Base-Base interactions energy: -1122.469 where: short stacking energy: -457.396 Base-Backbone interact. energy: -2.573 local terms energy: -556.646243 where: bonds (distance) C4'-P energy: -114.721 bonds (distance) P-C4' energy: -123.558 flat angles C4'-P-C4' energy: -123.489 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -125.134 Dist. restrs. and SS energy: 22.614 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1449.125832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.125832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.538186 (E_RNA) where: Base-Base interactions energy: -958.886 where: short stacking energy: -389.830 Base-Backbone interact. energy: 0.760 local terms energy: -510.412602 where: bonds (distance) C4'-P energy: -111.308 bonds (distance) P-C4' energy: -123.889 flat angles C4'-P-C4' energy: -99.773 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -108.166 Dist. restrs. and SS energy: 19.412 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1354.512013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.512013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.129316 (E_RNA) where: Base-Base interactions energy: -905.589 where: short stacking energy: -360.996 Base-Backbone interact. energy: 1.181 local terms energy: -474.721028 where: bonds (distance) C4'-P energy: -106.167 bonds (distance) P-C4' energy: -115.739 flat angles C4'-P-C4' energy: -100.735 flat angles P-C4'-P energy: -62.737 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: 24.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1269.996197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.996197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.121929 (E_RNA) where: Base-Base interactions energy: -842.316 where: short stacking energy: -335.904 Base-Backbone interact. energy: -2.616 local terms energy: -446.189690 where: bonds (distance) C4'-P energy: -94.925 bonds (distance) P-C4' energy: -104.239 flat angles C4'-P-C4' energy: -105.990 flat angles P-C4'-P energy: -54.607 tors. eta vs tors. theta energy: -86.429 Dist. restrs. and SS energy: 21.126 (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: 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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1673.422747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.422747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.518912 (E_RNA) where: Base-Base interactions energy: -1113.839 where: short stacking energy: -478.846 Base-Backbone interact. energy: -2.093 local terms energy: -572.586825 where: bonds (distance) C4'-P energy: -111.096 bonds (distance) P-C4' energy: -128.095 flat angles C4'-P-C4' energy: -118.964 flat angles P-C4'-P energy: -74.572 tors. eta vs tors. theta energy: -139.860 Dist. restrs. and SS energy: 15.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1541.749923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.749923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.711563 (E_RNA) where: Base-Base interactions energy: -1031.449 where: short stacking energy: -439.785 Base-Backbone interact. energy: 1.050 local terms energy: -527.312332 where: bonds (distance) C4'-P energy: -98.739 bonds (distance) P-C4' energy: -104.109 flat angles C4'-P-C4' energy: -113.055 flat angles P-C4'-P energy: -79.944 tors. eta vs tors. theta energy: -131.466 Dist. restrs. and SS energy: 15.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1341.058396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.058396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.658520 (E_RNA) where: Base-Base interactions energy: -883.564 where: short stacking energy: -352.840 Base-Backbone interact. energy: -2.681 local terms energy: -483.413584 where: bonds (distance) C4'-P energy: -122.438 bonds (distance) P-C4' energy: -113.580 flat angles C4'-P-C4' energy: -97.626 flat angles P-C4'-P energy: -78.303 tors. eta vs tors. theta energy: -71.467 Dist. restrs. and SS energy: 28.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 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: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1311.601630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.601630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.304204 (E_RNA) where: Base-Base interactions energy: -864.230 where: short stacking energy: -375.107 Base-Backbone interact. energy: 4.702 local terms energy: -477.775562 where: bonds (distance) C4'-P energy: -104.144 bonds (distance) P-C4' energy: -111.312 flat angles C4'-P-C4' energy: -114.872 flat angles P-C4'-P energy: -63.773 tors. eta vs tors. theta energy: -83.675 Dist. restrs. and SS energy: 25.703 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1256.121393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.121393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.943365 (E_RNA) where: Base-Base interactions energy: -861.100 where: short stacking energy: -343.704 Base-Backbone interact. energy: -0.243 local terms energy: -406.600573 where: bonds (distance) C4'-P energy: -81.594 bonds (distance) P-C4' energy: -80.466 flat angles C4'-P-C4' energy: -105.121 flat angles P-C4'-P energy: -49.855 tors. eta vs tors. theta energy: -89.564 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: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1091.976497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.976497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.794688 (E_RNA) where: Base-Base interactions energy: -719.440 where: short stacking energy: -292.869 Base-Backbone interact. energy: -1.486 local terms energy: -415.868977 where: bonds (distance) C4'-P energy: -93.084 bonds (distance) P-C4' energy: -112.043 flat angles C4'-P-C4' energy: -102.333 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 44.818 (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: 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1699.848549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.848549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.652505 (E_RNA) where: Base-Base interactions energy: -1145.430 where: short stacking energy: -500.359 Base-Backbone interact. energy: -2.203 local terms energy: -565.018863 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -111.710 flat angles C4'-P-C4' energy: -118.363 flat angles P-C4'-P energy: -80.093 tors. eta vs tors. theta energy: -140.802 Dist. restrs. and SS energy: 12.804 (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: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1566.851431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.851431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.317658 (E_RNA) where: Base-Base interactions energy: -1023.435 where: short stacking energy: -426.686 Base-Backbone interact. energy: -0.308 local terms energy: -558.574989 where: bonds (distance) C4'-P energy: -117.274 bonds (distance) P-C4' energy: -120.620 flat angles C4'-P-C4' energy: -135.605 flat angles P-C4'-P energy: -63.474 tors. eta vs tors. theta energy: -121.603 Dist. restrs. and SS energy: 15.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1327.443146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.443146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.836217 (E_RNA) where: Base-Base interactions energy: -853.294 where: short stacking energy: -351.635 Base-Backbone interact. energy: -2.434 local terms energy: -491.107736 where: bonds (distance) C4'-P energy: -107.923 bonds (distance) P-C4' energy: -97.564 flat angles C4'-P-C4' energy: -120.060 flat angles P-C4'-P energy: -80.094 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 19.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1399.146901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.146901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.996057 (E_RNA) where: Base-Base interactions energy: -916.012 where: short stacking energy: -376.108 Base-Backbone interact. energy: 2.660 local terms energy: -499.643894 where: bonds (distance) C4'-P energy: -103.430 bonds (distance) P-C4' energy: -113.919 flat angles C4'-P-C4' energy: -108.595 flat angles P-C4'-P energy: -68.426 tors. eta vs tors. theta energy: -105.274 Dist. restrs. and SS energy: 13.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1281.455991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.455991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.207663 (E_RNA) where: Base-Base interactions energy: -889.203 where: short stacking energy: -360.036 Base-Backbone interact. energy: -1.545 local terms energy: -408.458994 where: bonds (distance) C4'-P energy: -104.645 bonds (distance) P-C4' energy: -96.115 flat angles C4'-P-C4' energy: -68.289 flat angles P-C4'-P energy: -59.716 tors. eta vs tors. theta energy: -79.695 Dist. restrs. and SS energy: 17.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1128.722574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.722574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.141759 (E_RNA) where: Base-Base interactions energy: -803.750 where: short stacking energy: -304.939 Base-Backbone interact. energy: -2.206 local terms energy: -362.186082 where: bonds (distance) C4'-P energy: -84.418 bonds (distance) P-C4' energy: -87.389 flat angles C4'-P-C4' energy: -78.383 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 39.419 (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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1889.945005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.945005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.609463 (E_RNA) where: Base-Base interactions energy: -1301.722 where: short stacking energy: -526.432 Base-Backbone interact. energy: -3.683 local terms energy: -610.204765 where: bonds (distance) C4'-P energy: -116.155 bonds (distance) P-C4' energy: -134.585 flat angles C4'-P-C4' energy: -139.353 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -142.369 Dist. restrs. and SS energy: 25.664 (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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1843.567747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.567747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.930030 (E_RNA) where: Base-Base interactions energy: -1233.873 where: short stacking energy: -505.548 Base-Backbone interact. energy: -3.158 local terms energy: -615.898755 where: bonds (distance) C4'-P energy: -124.543 bonds (distance) P-C4' energy: -130.774 flat angles C4'-P-C4' energy: -136.264 flat angles P-C4'-P energy: -91.776 tors. eta vs tors. theta energy: -132.540 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1777.094106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.094106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.412523 (E_RNA) where: Base-Base interactions energy: -1199.017 where: short stacking energy: -491.033 Base-Backbone interact. energy: -1.976 local terms energy: -586.420445 where: bonds (distance) C4'-P energy: -123.039 bonds (distance) P-C4' energy: -120.676 flat angles C4'-P-C4' energy: -115.785 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -142.612 Dist. restrs. and SS energy: 10.318 (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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1687.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.437527 (E_RNA) where: Base-Base interactions energy: -1150.698 where: short stacking energy: -461.372 Base-Backbone interact. energy: -1.677 local terms energy: -551.062668 where: bonds (distance) C4'-P energy: -101.713 bonds (distance) P-C4' energy: -113.468 flat angles C4'-P-C4' energy: -130.203 flat angles P-C4'-P energy: -79.059 tors. eta vs tors. theta energy: -126.620 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -1590.460966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.460966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.117866 (E_RNA) where: Base-Base interactions energy: -1067.357 where: short stacking energy: -435.189 Base-Backbone interact. energy: 3.673 local terms energy: -540.433690 where: bonds (distance) C4'-P energy: -100.812 bonds (distance) P-C4' energy: -117.696 flat angles C4'-P-C4' energy: -108.363 flat angles P-C4'-P energy: -79.300 tors. eta vs tors. theta energy: -134.262 Dist. restrs. and SS energy: 13.657 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1469.651471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.651471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.979140 (E_RNA) where: Base-Base interactions energy: -973.936 where: short stacking energy: -404.282 Base-Backbone interact. energy: -1.639 local terms energy: -517.403773 where: bonds (distance) C4'-P energy: -110.015 bonds (distance) P-C4' energy: -94.977 flat angles C4'-P-C4' energy: -115.918 flat angles P-C4'-P energy: -75.790 tors. eta vs tors. theta energy: -120.704 Dist. restrs. and SS energy: 23.328 (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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1332.715988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.794898 (E_RNA) where: Base-Base interactions energy: -909.511 where: short stacking energy: -390.085 Base-Backbone interact. energy: -2.308 local terms energy: -443.975935 where: bonds (distance) C4'-P energy: -95.974 bonds (distance) P-C4' energy: -98.662 flat angles C4'-P-C4' energy: -96.872 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -94.626 Dist. restrs. and SS energy: 23.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1344.225147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.225147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.748550 (E_RNA) where: Base-Base interactions energy: -908.849 where: short stacking energy: -342.658 Base-Backbone interact. energy: -0.271 local terms energy: -444.628351 where: bonds (distance) C4'-P energy: -102.514 bonds (distance) P-C4' energy: -96.339 flat angles C4'-P-C4' energy: -102.061 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1195.175075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.175075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.496937 (E_RNA) where: Base-Base interactions energy: -783.615 where: short stacking energy: -346.866 Base-Backbone interact. energy: -0.890 local terms energy: -453.991561 where: bonds (distance) C4'-P energy: -119.877 bonds (distance) P-C4' energy: -94.747 flat angles C4'-P-C4' energy: -109.179 flat angles P-C4'-P energy: -57.972 tors. eta vs tors. theta energy: -72.216 Dist. restrs. and SS energy: 43.322 (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: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1918.765333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.765333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.022932 (E_RNA) where: Base-Base interactions energy: -1340.143 where: short stacking energy: -533.509 Base-Backbone interact. energy: 0.275 local terms energy: -605.154788 where: bonds (distance) C4'-P energy: -134.542 bonds (distance) P-C4' energy: -119.356 flat angles C4'-P-C4' energy: -119.460 flat angles P-C4'-P energy: -75.276 tors. eta vs tors. theta energy: -156.521 Dist. restrs. and SS energy: 26.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1878.310983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.310983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.059757 (E_RNA) where: Base-Base interactions energy: -1286.668 where: short stacking energy: -512.571 Base-Backbone interact. energy: -0.544 local terms energy: -598.847044 where: bonds (distance) C4'-P energy: -114.575 bonds (distance) P-C4' energy: -111.413 flat angles C4'-P-C4' energy: -136.065 flat angles P-C4'-P energy: -85.557 tors. eta vs tors. theta energy: -151.237 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1802.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.842756 (E_RNA) where: Base-Base interactions energy: -1222.217 where: short stacking energy: -509.256 Base-Backbone interact. energy: -1.395 local terms energy: -590.231628 where: bonds (distance) C4'-P energy: -103.536 bonds (distance) P-C4' energy: -124.740 flat angles C4'-P-C4' energy: -107.102 flat angles P-C4'-P energy: -100.165 tors. eta vs tors. theta energy: -154.688 Dist. restrs. and SS energy: 11.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1757.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.138258 (E_RNA) where: Base-Base interactions energy: -1229.695 where: short stacking energy: -521.239 Base-Backbone interact. energy: -1.548 local terms energy: -547.895622 where: bonds (distance) C4'-P energy: -105.719 bonds (distance) P-C4' energy: -124.509 flat angles C4'-P-C4' energy: -110.830 flat angles P-C4'-P energy: -64.280 tors. eta vs tors. theta energy: -142.558 Dist. restrs. and SS energy: 21.156 (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: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1701.022148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.022148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.550112 (E_RNA) where: Base-Base interactions energy: -1160.810 where: short stacking energy: -506.748 Base-Backbone interact. energy: -0.244 local terms energy: -551.496195 where: bonds (distance) C4'-P energy: -104.291 bonds (distance) P-C4' energy: -118.271 flat angles C4'-P-C4' energy: -118.025 flat angles P-C4'-P energy: -82.139 tors. eta vs tors. theta energy: -128.770 Dist. restrs. and SS energy: 11.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1602.886907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.886907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.140987 (E_RNA) where: Base-Base interactions energy: -1086.862 where: short stacking energy: -437.597 Base-Backbone interact. energy: 2.627 local terms energy: -527.906456 where: bonds (distance) C4'-P energy: -104.302 bonds (distance) P-C4' energy: -114.898 flat angles C4'-P-C4' energy: -106.287 flat angles P-C4'-P energy: -71.337 tors. eta vs tors. theta energy: -131.082 Dist. restrs. and SS energy: 9.254 (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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1527.684041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.684041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.521077 (E_RNA) where: Base-Base interactions energy: -1016.813 where: short stacking energy: -421.103 Base-Backbone interact. energy: -2.473 local terms energy: -524.235194 where: bonds (distance) C4'-P energy: -105.026 bonds (distance) P-C4' energy: -107.883 flat angles C4'-P-C4' energy: -114.113 flat angles P-C4'-P energy: -66.432 tors. eta vs tors. theta energy: -130.782 Dist. restrs. and SS energy: 15.837 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1456.013040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.127845 (E_RNA) where: Base-Base interactions energy: -977.792 where: short stacking energy: -390.639 Base-Backbone interact. energy: -1.831 local terms energy: -482.504918 where: bonds (distance) C4'-P energy: -97.305 bonds (distance) P-C4' energy: -113.752 flat angles C4'-P-C4' energy: -115.306 flat angles P-C4'-P energy: -62.449 tors. eta vs tors. theta energy: -93.694 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1327.507100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.507100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.779445 (E_RNA) where: Base-Base interactions energy: -907.295 where: short stacking energy: -359.511 Base-Backbone interact. energy: 5.780 local terms energy: -441.264993 where: bonds (distance) C4'-P energy: -119.235 bonds (distance) P-C4' energy: -107.878 flat angles C4'-P-C4' energy: -78.427 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -85.093 Dist. restrs. and SS energy: 15.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1182.219483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.219483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.692452 (E_RNA) where: Base-Base interactions energy: -776.725 where: short stacking energy: -309.717 Base-Backbone interact. energy: 2.245 local terms energy: -441.212615 where: bonds (distance) C4'-P energy: -87.271 bonds (distance) P-C4' energy: -110.219 flat angles C4'-P-C4' energy: -96.885 flat angles P-C4'-P energy: -66.200 tors. eta vs tors. theta energy: -80.639 Dist. restrs. and SS energy: 33.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1956.019804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.019804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.425704 (E_RNA) where: Base-Base interactions energy: -1373.178 where: short stacking energy: -561.167 Base-Backbone interact. energy: -4.959 local terms energy: -592.288585 where: bonds (distance) C4'-P energy: -103.020 bonds (distance) P-C4' energy: -117.999 flat angles C4'-P-C4' energy: -135.140 flat angles P-C4'-P energy: -79.882 tors. eta vs tors. theta energy: -156.248 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1884.684397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.997699 (E_RNA) where: Base-Base interactions energy: -1282.658 where: short stacking energy: -521.638 Base-Backbone interact. energy: -1.558 local terms energy: -612.781626 where: bonds (distance) C4'-P energy: -115.828 bonds (distance) P-C4' energy: -117.909 flat angles C4'-P-C4' energy: -137.974 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -144.116 Dist. restrs. and SS energy: 12.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1776.520879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.520879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.334298 (E_RNA) where: Base-Base interactions energy: -1195.740 where: short stacking energy: -484.850 Base-Backbone interact. energy: -1.221 local terms energy: -590.372634 where: bonds (distance) C4'-P energy: -124.468 bonds (distance) P-C4' energy: -122.365 flat angles C4'-P-C4' energy: -117.646 flat angles P-C4'-P energy: -87.272 tors. eta vs tors. theta energy: -138.622 Dist. restrs. and SS energy: 10.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1810.090101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.090101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.722433 (E_RNA) where: Base-Base interactions energy: -1192.324 where: short stacking energy: -504.306 Base-Backbone interact. energy: 2.266 local terms energy: -631.665116 where: bonds (distance) C4'-P energy: -127.999 bonds (distance) P-C4' energy: -120.814 flat angles C4'-P-C4' energy: -130.737 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -163.904 Dist. restrs. and SS energy: 11.632 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1707.670967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.670967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.907279 (E_RNA) where: Base-Base interactions energy: -1161.133 where: short stacking energy: -456.701 Base-Backbone interact. energy: -1.741 local terms energy: -549.033435 where: bonds (distance) C4'-P energy: -105.906 bonds (distance) P-C4' energy: -117.573 flat angles C4'-P-C4' energy: -99.785 flat angles P-C4'-P energy: -94.921 tors. eta vs tors. theta energy: -130.848 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1657.397371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.397371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.368333 (E_RNA) where: Base-Base interactions energy: -1147.195 where: short stacking energy: -451.646 Base-Backbone interact. energy: -3.510 local terms energy: -517.663271 where: bonds (distance) C4'-P energy: -94.324 bonds (distance) P-C4' energy: -117.457 flat angles C4'-P-C4' energy: -110.355 flat angles P-C4'-P energy: -61.468 tors. eta vs tors. theta energy: -134.060 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1479.096992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.096992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.600187 (E_RNA) where: Base-Base interactions energy: -998.897 where: short stacking energy: -393.482 Base-Backbone interact. energy: -2.643 local terms energy: -489.060163 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -111.453 flat angles C4'-P-C4' energy: -107.053 flat angles P-C4'-P energy: -74.293 tors. eta vs tors. theta energy: -98.518 Dist. restrs. and SS energy: 11.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1476.748617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.748617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.430347 (E_RNA) where: Base-Base interactions energy: -1000.343 where: short stacking energy: -417.924 Base-Backbone interact. energy: -4.183 local terms energy: -483.904823 where: bonds (distance) C4'-P energy: -80.482 bonds (distance) P-C4' energy: -106.634 flat angles C4'-P-C4' energy: -104.728 flat angles P-C4'-P energy: -75.112 tors. eta vs tors. theta energy: -116.950 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1303.113234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.113234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.011298 (E_RNA) where: Base-Base interactions energy: -886.514 where: short stacking energy: -353.606 Base-Backbone interact. energy: -0.969 local terms energy: -426.528297 where: bonds (distance) C4'-P energy: -99.325 bonds (distance) P-C4' energy: -95.963 flat angles C4'-P-C4' energy: -102.915 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -79.346 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1175.100965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.100965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.614207 (E_RNA) where: Base-Base interactions energy: -787.325 where: short stacking energy: -333.377 Base-Backbone interact. energy: 4.762 local terms energy: -439.051727 where: bonds (distance) C4'-P energy: -83.473 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -109.621 flat angles P-C4'-P energy: -66.741 tors. eta vs tors. theta energy: -83.185 Dist. restrs. and SS energy: 46.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1948.819633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.819633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.279746 (E_RNA) where: Base-Base interactions energy: -1334.599 where: short stacking energy: -555.130 Base-Backbone interact. energy: -1.107 local terms energy: -626.573752 where: bonds (distance) C4'-P energy: -119.849 bonds (distance) P-C4' energy: -135.918 flat angles C4'-P-C4' energy: -140.219 flat angles P-C4'-P energy: -74.738 tors. eta vs tors. theta energy: -155.851 Dist. restrs. and SS energy: 13.460 (S_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: -1881.939731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.939731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.020269 (E_RNA) where: Base-Base interactions energy: -1290.424 where: short stacking energy: -518.915 Base-Backbone interact. energy: 2.527 local terms energy: -601.124128 where: bonds (distance) C4'-P energy: -103.365 bonds (distance) P-C4' energy: -120.923 flat angles C4'-P-C4' energy: -135.401 flat angles P-C4'-P energy: -84.266 tors. eta vs tors. theta energy: -157.169 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1776.108470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.108470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.855672 (E_RNA) where: Base-Base interactions energy: -1219.735 where: short stacking energy: -496.304 Base-Backbone interact. energy: 0.413 local terms energy: -572.533908 where: bonds (distance) C4'-P energy: -111.051 bonds (distance) P-C4' energy: -124.327 flat angles C4'-P-C4' energy: -120.413 flat angles P-C4'-P energy: -80.542 tors. eta vs tors. theta energy: -136.201 Dist. restrs. and SS energy: 15.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1798.402957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.402957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.609611 (E_RNA) where: Base-Base interactions energy: -1224.716 where: short stacking energy: -508.401 Base-Backbone interact. energy: -0.376 local terms energy: -582.517471 where: bonds (distance) C4'-P energy: -109.958 bonds (distance) P-C4' energy: -109.481 flat angles C4'-P-C4' energy: -119.107 flat angles P-C4'-P energy: -87.691 tors. eta vs tors. theta energy: -156.280 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1704.247869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.247869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.398846 (E_RNA) where: Base-Base interactions energy: -1160.897 where: short stacking energy: -487.352 Base-Backbone interact. energy: 0.227 local terms energy: -549.728689 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -112.955 flat angles C4'-P-C4' energy: -128.558 flat angles P-C4'-P energy: -68.534 tors. eta vs tors. theta energy: -122.910 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1651.440662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.440662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.910109 (E_RNA) where: Base-Base interactions energy: -1130.775 where: short stacking energy: -449.014 Base-Backbone interact. energy: 0.075 local terms energy: -532.210538 where: bonds (distance) C4'-P energy: -109.087 bonds (distance) P-C4' energy: -101.084 flat angles C4'-P-C4' energy: -106.281 flat angles P-C4'-P energy: -75.516 tors. eta vs tors. theta energy: -140.243 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1492.249135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.249135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.827190 (E_RNA) where: Base-Base interactions energy: -991.888 where: short stacking energy: -410.905 Base-Backbone interact. energy: 0.545 local terms energy: -506.485137 where: bonds (distance) C4'-P energy: -89.267 bonds (distance) P-C4' energy: -112.113 flat angles C4'-P-C4' energy: -117.595 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -121.383 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1551.054639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.054639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.963819 (E_RNA) where: Base-Base interactions energy: -1040.922 where: short stacking energy: -423.090 Base-Backbone interact. energy: -4.185 local terms energy: -513.857302 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -98.122 flat angles C4'-P-C4' energy: -105.130 flat angles P-C4'-P energy: -80.754 tors. eta vs tors. theta energy: -126.529 Dist. restrs. and SS energy: 7.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1398.922936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.922936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.817277 (E_RNA) where: Base-Base interactions energy: -930.870 where: short stacking energy: -401.397 Base-Backbone interact. energy: -0.140 local terms energy: -488.807263 where: bonds (distance) C4'-P energy: -90.971 bonds (distance) P-C4' energy: -107.922 flat angles C4'-P-C4' energy: -102.575 flat angles P-C4'-P energy: -83.766 tors. eta vs tors. theta energy: -103.573 Dist. restrs. and SS energy: 20.894 (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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1231.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.909996 (E_RNA) where: Base-Base interactions energy: -823.235 where: short stacking energy: -367.805 Base-Backbone interact. energy: 2.439 local terms energy: -443.114083 where: bonds (distance) C4'-P energy: -100.858 bonds (distance) P-C4' energy: -97.933 flat angles C4'-P-C4' energy: -98.848 flat angles P-C4'-P energy: -44.439 tors. eta vs tors. theta energy: -101.036 Dist. restrs. and SS energy: 32.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1991.139416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.139416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.002351 (E_RNA) where: Base-Base interactions energy: -1399.546 where: short stacking energy: -568.040 Base-Backbone interact. energy: -3.112 local terms energy: -604.344284 where: bonds (distance) C4'-P energy: -117.402 bonds (distance) P-C4' energy: -109.777 flat angles C4'-P-C4' energy: -127.199 flat angles P-C4'-P energy: -80.058 tors. eta vs tors. theta energy: -169.908 Dist. restrs. and SS energy: 15.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1955.443118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.443118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.199010 (E_RNA) where: Base-Base interactions energy: -1342.443 where: short stacking energy: -529.472 Base-Backbone interact. energy: -2.445 local terms energy: -620.311759 where: bonds (distance) C4'-P energy: -128.778 bonds (distance) P-C4' energy: -123.065 flat angles C4'-P-C4' energy: -131.173 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -158.852 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1807.736062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.736062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.133057 (E_RNA) where: Base-Base interactions energy: -1242.625 where: short stacking energy: -500.645 Base-Backbone interact. energy: -3.237 local terms energy: -577.271184 where: bonds (distance) C4'-P energy: -105.175 bonds (distance) P-C4' energy: -123.801 flat angles C4'-P-C4' energy: -124.376 flat angles P-C4'-P energy: -84.613 tors. eta vs tors. theta energy: -139.306 Dist. restrs. and SS energy: 15.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1832.198789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.198789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.866385 (E_RNA) where: Base-Base interactions energy: -1259.557 where: short stacking energy: -519.280 Base-Backbone interact. energy: -0.483 local terms energy: -584.826198 where: bonds (distance) C4'-P energy: -113.771 bonds (distance) P-C4' energy: -113.868 flat angles C4'-P-C4' energy: -124.619 flat angles P-C4'-P energy: -80.719 tors. eta vs tors. theta energy: -151.849 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1735.497304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.497304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.659421 (E_RNA) where: Base-Base interactions energy: -1161.398 where: short stacking energy: -498.128 Base-Backbone interact. energy: -0.047 local terms energy: -585.213657 where: bonds (distance) C4'-P energy: -126.586 bonds (distance) P-C4' energy: -118.578 flat angles C4'-P-C4' energy: -107.394 flat angles P-C4'-P energy: -73.626 tors. eta vs tors. theta energy: -159.030 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1665.076222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.076222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.618877 (E_RNA) where: Base-Base interactions energy: -1131.615 where: short stacking energy: -473.298 Base-Backbone interact. energy: -0.474 local terms energy: -538.530563 where: bonds (distance) C4'-P energy: -97.957 bonds (distance) P-C4' energy: -107.580 flat angles C4'-P-C4' energy: -116.380 flat angles P-C4'-P energy: -74.503 tors. eta vs tors. theta energy: -142.111 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: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1593.173130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.173130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.842317 (E_RNA) where: Base-Base interactions energy: -1055.745 where: short stacking energy: -427.211 Base-Backbone interact. energy: -1.196 local terms energy: -544.901295 where: bonds (distance) C4'-P energy: -99.410 bonds (distance) P-C4' energy: -127.813 flat angles C4'-P-C4' energy: -111.447 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -125.556 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1443.897000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.897000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.536737 (E_RNA) where: Base-Base interactions energy: -966.028 where: short stacking energy: -389.280 Base-Backbone interact. energy: -2.450 local terms energy: -487.058451 where: bonds (distance) C4'-P energy: -88.882 bonds (distance) P-C4' energy: -98.410 flat angles C4'-P-C4' energy: -117.477 flat angles P-C4'-P energy: -72.162 tors. eta vs tors. theta energy: -110.128 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1416.388748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.388748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.673883 (E_RNA) where: Base-Base interactions energy: -1004.692 where: short stacking energy: -401.626 Base-Backbone interact. energy: -1.044 local terms energy: -416.937845 where: bonds (distance) C4'-P energy: -85.115 bonds (distance) P-C4' energy: -93.539 flat angles C4'-P-C4' energy: -90.594 flat angles P-C4'-P energy: -44.931 tors. eta vs tors. theta energy: -102.758 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: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1295.650114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.650114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.290913 (E_RNA) where: Base-Base interactions energy: -861.278 where: short stacking energy: -347.490 Base-Backbone interact. energy: -1.843 local terms energy: -457.170495 where: bonds (distance) C4'-P energy: -112.966 bonds (distance) P-C4' energy: -78.082 flat angles C4'-P-C4' energy: -115.077 flat angles P-C4'-P energy: -65.850 tors. eta vs tors. theta energy: -85.195 Dist. restrs. and SS energy: 24.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1997.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.427289 (E_RNA) where: Base-Base interactions energy: -1355.075 where: short stacking energy: -539.086 Base-Backbone interact. energy: -1.736 local terms energy: -653.615741 where: bonds (distance) C4'-P energy: -116.355 bonds (distance) P-C4' energy: -133.733 flat angles C4'-P-C4' energy: -131.765 flat angles P-C4'-P energy: -94.439 tors. eta vs tors. theta energy: -177.324 Dist. restrs. and SS energy: 12.778 (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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1945.200981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.200981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.380984 (E_RNA) where: Base-Base interactions energy: -1314.990 where: short stacking energy: -537.016 Base-Backbone interact. energy: -2.644 local terms energy: -636.747525 where: bonds (distance) C4'-P energy: -125.839 bonds (distance) P-C4' energy: -118.061 flat angles C4'-P-C4' energy: -136.905 flat angles P-C4'-P energy: -96.869 tors. eta vs tors. theta energy: -159.074 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1834.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.791253 (E_RNA) where: Base-Base interactions energy: -1259.612 where: short stacking energy: -520.025 Base-Backbone interact. energy: -1.706 local terms energy: -590.472851 where: bonds (distance) C4'-P energy: -108.375 bonds (distance) P-C4' energy: -123.670 flat angles C4'-P-C4' energy: -125.180 flat angles P-C4'-P energy: -79.324 tors. eta vs tors. theta energy: -153.923 Dist. restrs. and SS energy: 17.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1865.431003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.431003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.382698 (E_RNA) where: Base-Base interactions energy: -1253.822 where: short stacking energy: -536.918 Base-Backbone interact. energy: 1.604 local terms energy: -623.164432 where: bonds (distance) C4'-P energy: -133.039 bonds (distance) P-C4' energy: -119.315 flat angles C4'-P-C4' energy: -122.339 flat angles P-C4'-P energy: -86.880 tors. eta vs tors. theta energy: -161.592 Dist. restrs. and SS energy: 9.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1719.663462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.663462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.232630 (E_RNA) where: Base-Base interactions energy: -1169.308 where: short stacking energy: -485.035 Base-Backbone interact. energy: 1.926 local terms energy: -559.850351 where: bonds (distance) C4'-P energy: -104.310 bonds (distance) P-C4' energy: -115.663 flat angles C4'-P-C4' energy: -121.411 flat angles P-C4'-P energy: -69.195 tors. eta vs tors. theta energy: -149.271 Dist. restrs. and SS energy: 7.569 (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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1672.220482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.220482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.233362 (E_RNA) where: Base-Base interactions energy: -1128.358 where: short stacking energy: -456.976 Base-Backbone interact. energy: -1.113 local terms energy: -544.762410 where: bonds (distance) C4'-P energy: -111.264 bonds (distance) P-C4' energy: -115.402 flat angles C4'-P-C4' energy: -111.490 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -138.239 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1583.962988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.962988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.073703 (E_RNA) where: Base-Base interactions energy: -1044.979 where: short stacking energy: -432.261 Base-Backbone interact. energy: 0.926 local terms energy: -548.020694 where: bonds (distance) C4'-P energy: -114.491 bonds (distance) P-C4' energy: -117.941 flat angles C4'-P-C4' energy: -110.673 flat angles P-C4'-P energy: -84.078 tors. eta vs tors. theta energy: -120.837 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: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1476.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.248032 (E_RNA) where: Base-Base interactions energy: -999.645 where: short stacking energy: -376.642 Base-Backbone interact. energy: -3.856 local terms energy: -484.747514 where: bonds (distance) C4'-P energy: -106.200 bonds (distance) P-C4' energy: -101.017 flat angles C4'-P-C4' energy: -101.076 flat angles P-C4'-P energy: -66.464 tors. eta vs tors. theta energy: -109.991 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1469.031692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.031692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.523764 (E_RNA) where: Base-Base interactions energy: -985.908 where: short stacking energy: -395.173 Base-Backbone interact. energy: -1.567 local terms energy: -488.049468 where: bonds (distance) C4'-P energy: -109.638 bonds (distance) P-C4' energy: -103.986 flat angles C4'-P-C4' energy: -109.507 flat angles P-C4'-P energy: -60.152 tors. eta vs tors. theta energy: -104.767 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1276.143715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.143715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.964992 (E_RNA) where: Base-Base interactions energy: -868.234 where: short stacking energy: -365.178 Base-Backbone interact. energy: 1.281 local terms energy: -427.011920 where: bonds (distance) C4'-P energy: -88.508 bonds (distance) P-C4' energy: -91.609 flat angles C4'-P-C4' energy: -88.963 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -88.531 Dist. restrs. and SS energy: 17.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2040.309634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.309634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.205739 (E_RNA) where: Base-Base interactions energy: -1378.422 where: short stacking energy: -557.311 Base-Backbone interact. energy: -1.675 local terms energy: -668.109009 where: bonds (distance) C4'-P energy: -116.800 bonds (distance) P-C4' energy: -143.739 flat angles C4'-P-C4' energy: -138.867 flat angles P-C4'-P energy: -96.178 tors. eta vs tors. theta energy: -172.526 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1932.188127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.188127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.235144 (E_RNA) where: Base-Base interactions energy: -1323.787 where: short stacking energy: -563.744 Base-Backbone interact. energy: 1.423 local terms energy: -620.870928 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -103.615 flat angles C4'-P-C4' energy: -142.633 flat angles P-C4'-P energy: -89.296 tors. eta vs tors. theta energy: -166.745 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1902.175082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.175082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.913543 (E_RNA) where: Base-Base interactions energy: -1292.855 where: short stacking energy: -548.828 Base-Backbone interact. energy: 1.859 local terms energy: -618.917417 where: bonds (distance) C4'-P energy: -112.227 bonds (distance) P-C4' energy: -112.039 flat angles C4'-P-C4' energy: -126.093 flat angles P-C4'-P energy: -92.976 tors. eta vs tors. theta energy: -175.583 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1789.584645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.664915 (E_RNA) where: Base-Base interactions energy: -1218.214 where: short stacking energy: -485.341 Base-Backbone interact. energy: -0.296 local terms energy: -586.155371 where: bonds (distance) C4'-P energy: -119.384 bonds (distance) P-C4' energy: -117.347 flat angles C4'-P-C4' energy: -113.245 flat angles P-C4'-P energy: -87.245 tors. eta vs tors. theta energy: -148.933 Dist. restrs. and SS energy: 15.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1774.000142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.000142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.289164 (E_RNA) where: Base-Base interactions energy: -1199.402 where: short stacking energy: -495.949 Base-Backbone interact. energy: 0.888 local terms energy: -576.774859 where: bonds (distance) C4'-P energy: -111.886 bonds (distance) P-C4' energy: -112.430 flat angles C4'-P-C4' energy: -130.796 flat angles P-C4'-P energy: -80.116 tors. eta vs tors. theta energy: -141.547 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1711.214932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.214932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.715671 (E_RNA) where: Base-Base interactions energy: -1146.023 where: short stacking energy: -474.205 Base-Backbone interact. energy: -2.063 local terms energy: -576.629705 where: bonds (distance) C4'-P energy: -105.994 bonds (distance) P-C4' energy: -116.230 flat angles C4'-P-C4' energy: -119.345 flat angles P-C4'-P energy: -82.837 tors. eta vs tors. theta energy: -152.224 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1612.428102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.428102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.133684 (E_RNA) where: Base-Base interactions energy: -1099.854 where: short stacking energy: -457.904 Base-Backbone interact. energy: -2.686 local terms energy: -514.593181 where: bonds (distance) C4'-P energy: -112.809 bonds (distance) P-C4' energy: -100.958 flat angles C4'-P-C4' energy: -112.587 flat angles P-C4'-P energy: -70.690 tors. eta vs tors. theta energy: -117.548 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1461.681083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.681083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.576628 (E_RNA) where: Base-Base interactions energy: -982.474 where: short stacking energy: -385.655 Base-Backbone interact. energy: 3.222 local terms energy: -494.324847 where: bonds (distance) C4'-P energy: -116.279 bonds (distance) P-C4' energy: -85.871 flat angles C4'-P-C4' energy: -108.980 flat angles P-C4'-P energy: -75.479 tors. eta vs tors. theta energy: -107.716 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1488.111928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.111928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.493451 (E_RNA) where: Base-Base interactions energy: -1032.742 where: short stacking energy: -420.558 Base-Backbone interact. energy: 3.055 local terms energy: -465.806119 where: bonds (distance) C4'-P energy: -82.618 bonds (distance) P-C4' energy: -91.161 flat angles C4'-P-C4' energy: -112.223 flat angles P-C4'-P energy: -65.864 tors. eta vs tors. theta energy: -113.940 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1305.816898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.816898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.965903 (E_RNA) where: Base-Base interactions energy: -908.124 where: short stacking energy: -384.408 Base-Backbone interact. energy: -2.206 local terms energy: -421.635983 where: bonds (distance) C4'-P energy: -68.878 bonds (distance) P-C4' energy: -103.102 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -111.287 Dist. restrs. and SS energy: 26.149 (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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2032.334594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.334594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.040793 (E_RNA) where: Base-Base interactions energy: -1390.110 where: short stacking energy: -552.692 Base-Backbone interact. energy: -3.422 local terms energy: -650.508536 where: bonds (distance) C4'-P energy: -119.088 bonds (distance) P-C4' energy: -127.021 flat angles C4'-P-C4' energy: -131.659 flat angles P-C4'-P energy: -99.514 tors. eta vs tors. theta energy: -173.227 Dist. restrs. and SS energy: 11.706 (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: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1998.418963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.418963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.846404 (E_RNA) where: Base-Base interactions energy: -1376.993 where: short stacking energy: -552.530 Base-Backbone interact. energy: -1.805 local terms energy: -635.048836 where: bonds (distance) C4'-P energy: -122.684 bonds (distance) P-C4' energy: -127.553 flat angles C4'-P-C4' energy: -131.844 flat angles P-C4'-P energy: -92.603 tors. eta vs tors. theta energy: -160.366 Dist. restrs. and SS energy: 15.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1933.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.900565 (E_RNA) where: Base-Base interactions energy: -1325.234 where: short stacking energy: -555.432 Base-Backbone interact. energy: -4.126 local terms energy: -613.541458 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -111.354 flat angles C4'-P-C4' energy: -128.515 flat angles P-C4'-P energy: -80.695 tors. eta vs tors. theta energy: -174.437 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1786.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.430220 (E_RNA) where: Base-Base interactions energy: -1225.583 where: short stacking energy: -491.786 Base-Backbone interact. energy: 0.747 local terms energy: -572.594058 where: bonds (distance) C4'-P energy: -104.874 bonds (distance) P-C4' energy: -120.120 flat angles C4'-P-C4' energy: -120.103 flat angles P-C4'-P energy: -75.553 tors. eta vs tors. theta energy: -151.944 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1759.877224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.222456 (E_RNA) where: Base-Base interactions energy: -1204.713 where: short stacking energy: -492.635 Base-Backbone interact. energy: -1.712 local terms energy: -554.796914 where: bonds (distance) C4'-P energy: -117.810 bonds (distance) P-C4' energy: -105.246 flat angles C4'-P-C4' energy: -129.996 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -132.528 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1752.600511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.600511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.636455 (E_RNA) where: Base-Base interactions energy: -1198.759 where: short stacking energy: -506.163 Base-Backbone interact. energy: -2.234 local terms energy: -560.643430 where: bonds (distance) C4'-P energy: -123.622 bonds (distance) P-C4' energy: -97.762 flat angles C4'-P-C4' energy: -106.263 flat angles P-C4'-P energy: -85.763 tors. eta vs tors. theta energy: -147.233 Dist. restrs. and SS energy: 9.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1590.724044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.724044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.811685 (E_RNA) where: Base-Base interactions energy: -1110.963 where: short stacking energy: -479.526 Base-Backbone interact. energy: -0.809 local terms energy: -488.039424 where: bonds (distance) C4'-P energy: -84.069 bonds (distance) P-C4' energy: -90.170 flat angles C4'-P-C4' energy: -107.188 flat angles P-C4'-P energy: -76.518 tors. eta vs tors. theta energy: -130.095 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1484.910038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.910038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.205657 (E_RNA) where: Base-Base interactions energy: -1016.162 where: short stacking energy: -410.653 Base-Backbone interact. energy: -2.454 local terms energy: -487.589662 where: bonds (distance) C4'-P energy: -90.373 bonds (distance) P-C4' energy: -102.885 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -66.848 tors. eta vs tors. theta energy: -121.206 Dist. restrs. and SS energy: 21.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1506.161439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.161439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.984551 (E_RNA) where: Base-Base interactions energy: -1039.534 where: short stacking energy: -427.700 Base-Backbone interact. energy: -4.190 local terms energy: -476.261288 where: bonds (distance) C4'-P energy: -77.364 bonds (distance) P-C4' energy: -96.727 flat angles C4'-P-C4' energy: -115.735 flat angles P-C4'-P energy: -56.029 tors. eta vs tors. theta energy: -130.406 Dist. restrs. and SS energy: 13.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1295.558089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.558089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.860336 (E_RNA) where: Base-Base interactions energy: -861.629 where: short stacking energy: -365.658 Base-Backbone interact. energy: 4.206 local terms energy: -456.437197 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -105.994 flat angles C4'-P-C4' energy: -97.372 flat angles P-C4'-P energy: -58.049 tors. eta vs tors. theta energy: -91.911 Dist. restrs. and SS energy: 18.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2046.950974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.950974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.983926 (E_RNA) where: Base-Base interactions energy: -1403.752 where: short stacking energy: -552.514 Base-Backbone interact. energy: -2.712 local terms energy: -645.519474 where: bonds (distance) C4'-P energy: -125.754 bonds (distance) P-C4' energy: -131.259 flat angles C4'-P-C4' energy: -135.604 flat angles P-C4'-P energy: -88.192 tors. eta vs tors. theta energy: -164.710 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1957.865521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.865521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.420173 (E_RNA) where: Base-Base interactions energy: -1341.552 where: short stacking energy: -555.582 Base-Backbone interact. energy: -2.303 local terms energy: -624.565162 where: bonds (distance) C4'-P energy: -120.976 bonds (distance) P-C4' energy: -119.100 flat angles C4'-P-C4' energy: -124.238 flat angles P-C4'-P energy: -83.581 tors. eta vs tors. theta energy: -176.671 Dist. restrs. and SS energy: 10.555 (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: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1951.411383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.411383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.971395 (E_RNA) where: Base-Base interactions energy: -1352.290 where: short stacking energy: -569.589 Base-Backbone interact. energy: -1.428 local terms energy: -610.253472 where: bonds (distance) C4'-P energy: -96.489 bonds (distance) P-C4' energy: -111.779 flat angles C4'-P-C4' energy: -133.384 flat angles P-C4'-P energy: -85.826 tors. eta vs tors. theta energy: -182.775 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1800.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.724243 (E_RNA) where: Base-Base interactions energy: -1208.974 where: short stacking energy: -496.080 Base-Backbone interact. energy: -1.399 local terms energy: -601.351275 where: bonds (distance) C4'-P energy: -122.920 bonds (distance) P-C4' energy: -122.072 flat angles C4'-P-C4' energy: -131.970 flat angles P-C4'-P energy: -78.107 tors. eta vs tors. theta energy: -146.283 Dist. restrs. and SS energy: 10.854 (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: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1814.194011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.194011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.862660 (E_RNA) where: Base-Base interactions energy: -1236.646 where: short stacking energy: -520.218 Base-Backbone interact. energy: -1.083 local terms energy: -588.133398 where: bonds (distance) C4'-P energy: -123.849 bonds (distance) P-C4' energy: -111.773 flat angles C4'-P-C4' energy: -119.628 flat angles P-C4'-P energy: -72.168 tors. eta vs tors. theta energy: -160.715 Dist. restrs. and SS energy: 11.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1763.466250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.466250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.423367 (E_RNA) where: Base-Base interactions energy: -1207.621 where: short stacking energy: -488.329 Base-Backbone interact. energy: -0.584 local terms energy: -559.218139 where: bonds (distance) C4'-P energy: -108.621 bonds (distance) P-C4' energy: -114.368 flat angles C4'-P-C4' energy: -106.214 flat angles P-C4'-P energy: -75.037 tors. eta vs tors. theta energy: -154.978 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1597.122982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.122982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.514254 (E_RNA) where: Base-Base interactions energy: -1078.947 where: short stacking energy: -448.119 Base-Backbone interact. energy: -1.916 local terms energy: -528.651236 where: bonds (distance) C4'-P energy: -95.336 bonds (distance) P-C4' energy: -108.500 flat angles C4'-P-C4' energy: -120.039 flat angles P-C4'-P energy: -74.149 tors. eta vs tors. theta energy: -130.628 Dist. restrs. and SS energy: 12.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1511.077724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.077724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.005826 (E_RNA) where: Base-Base interactions energy: -1014.696 where: short stacking energy: -422.158 Base-Backbone interact. energy: -3.249 local terms energy: -511.061142 where: bonds (distance) C4'-P energy: -87.946 bonds (distance) P-C4' energy: -108.480 flat angles C4'-P-C4' energy: -112.183 flat angles P-C4'-P energy: -73.846 tors. eta vs tors. theta energy: -128.606 Dist. restrs. and SS energy: 17.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1485.377211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.377211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.553684 (E_RNA) where: Base-Base interactions energy: -1000.200 where: short stacking energy: -414.192 Base-Backbone interact. energy: 0.141 local terms energy: -495.495315 where: bonds (distance) C4'-P energy: -105.327 bonds (distance) P-C4' energy: -111.080 flat angles C4'-P-C4' energy: -122.905 flat angles P-C4'-P energy: -52.569 tors. eta vs tors. theta energy: -103.615 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1323.375042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.375042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.915732 (E_RNA) where: Base-Base interactions energy: -927.740 where: short stacking energy: -375.406 Base-Backbone interact. energy: 1.500 local terms energy: -426.675680 where: bonds (distance) C4'-P energy: -93.835 bonds (distance) P-C4' energy: -88.490 flat angles C4'-P-C4' energy: -86.991 flat angles P-C4'-P energy: -67.527 tors. eta vs tors. theta energy: -89.833 Dist. restrs. and SS energy: 29.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2055.556521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.556521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.245346 (E_RNA) where: Base-Base interactions energy: -1413.069 where: short stacking energy: -558.078 Base-Backbone interact. energy: -3.622 local terms energy: -647.554816 where: bonds (distance) C4'-P energy: -118.184 bonds (distance) P-C4' energy: -131.548 flat angles C4'-P-C4' energy: -138.548 flat angles P-C4'-P energy: -93.685 tors. eta vs tors. theta energy: -165.589 Dist. restrs. and SS energy: 8.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1980.372969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.372969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.064879 (E_RNA) where: Base-Base interactions energy: -1356.093 where: short stacking energy: -556.701 Base-Backbone interact. energy: 3.282 local terms energy: -634.253724 where: bonds (distance) C4'-P energy: -118.982 bonds (distance) P-C4' energy: -134.263 flat angles C4'-P-C4' energy: -126.492 flat angles P-C4'-P energy: -89.236 tors. eta vs tors. theta energy: -165.282 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1965.679649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.679649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.383618 (E_RNA) where: Base-Base interactions energy: -1363.346 where: short stacking energy: -580.786 Base-Backbone interact. energy: -0.588 local terms energy: -615.450174 where: bonds (distance) C4'-P energy: -119.156 bonds (distance) P-C4' energy: -115.279 flat angles C4'-P-C4' energy: -132.414 flat angles P-C4'-P energy: -73.079 tors. eta vs tors. theta energy: -175.521 Dist. restrs. and SS energy: 13.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1799.541898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.541898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.507363 (E_RNA) where: Base-Base interactions energy: -1204.934 where: short stacking energy: -483.998 Base-Backbone interact. energy: -0.909 local terms energy: -608.664051 where: bonds (distance) C4'-P energy: -122.183 bonds (distance) P-C4' energy: -124.826 flat angles C4'-P-C4' energy: -128.475 flat angles P-C4'-P energy: -84.830 tors. eta vs tors. theta energy: -148.350 Dist. restrs. and SS energy: 14.965 (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: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1798.260884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.260884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.358908 (E_RNA) where: Base-Base interactions energy: -1234.547 where: short stacking energy: -520.764 Base-Backbone interact. energy: -1.227 local terms energy: -566.584496 where: bonds (distance) C4'-P energy: -103.623 bonds (distance) P-C4' energy: -94.305 flat angles C4'-P-C4' energy: -125.929 flat angles P-C4'-P energy: -84.205 tors. eta vs tors. theta energy: -158.523 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1755.392733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.392733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.518697 (E_RNA) where: Base-Base interactions energy: -1213.140 where: short stacking energy: -504.703 Base-Backbone interact. energy: 0.869 local terms energy: -546.248020 where: bonds (distance) C4'-P energy: -106.565 bonds (distance) P-C4' energy: -120.785 flat angles C4'-P-C4' energy: -107.774 flat angles P-C4'-P energy: -66.123 tors. eta vs tors. theta energy: -145.001 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1618.117744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.117744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.366107 (E_RNA) where: Base-Base interactions energy: -1103.051 where: short stacking energy: -468.188 Base-Backbone interact. energy: -1.380 local terms energy: -527.935201 where: bonds (distance) C4'-P energy: -101.709 bonds (distance) P-C4' energy: -86.906 flat angles C4'-P-C4' energy: -109.323 flat angles P-C4'-P energy: -76.253 tors. eta vs tors. theta energy: -153.745 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1576.844462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.844462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.033474 (E_RNA) where: Base-Base interactions energy: -1069.980 where: short stacking energy: -444.640 Base-Backbone interact. energy: -1.304 local terms energy: -512.749439 where: bonds (distance) C4'-P energy: -81.716 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -124.220 flat angles P-C4'-P energy: -71.687 tors. eta vs tors. theta energy: -143.505 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: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1450.908389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.908389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.932094 (E_RNA) where: Base-Base interactions energy: -958.859 where: short stacking energy: -437.546 Base-Backbone interact. energy: -1.693 local terms energy: -509.380044 where: bonds (distance) C4'-P energy: -95.142 bonds (distance) P-C4' energy: -100.449 flat angles C4'-P-C4' energy: -116.357 flat angles P-C4'-P energy: -70.694 tors. eta vs tors. theta energy: -126.738 Dist. restrs. and SS energy: 19.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1333.868985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.868985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.148620 (E_RNA) where: Base-Base interactions energy: -911.737 where: short stacking energy: -381.606 Base-Backbone interact. energy: 0.736 local terms energy: -438.147463 where: bonds (distance) C4'-P energy: -99.117 bonds (distance) P-C4' energy: -92.374 flat angles C4'-P-C4' energy: -81.901 flat angles P-C4'-P energy: -56.583 tors. eta vs tors. theta energy: -108.173 Dist. restrs. and SS energy: 15.280 (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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2054.279829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.279829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.603705 (E_RNA) where: Base-Base interactions energy: -1423.392 where: short stacking energy: -580.288 Base-Backbone interact. energy: -2.208 local terms energy: -638.004191 where: bonds (distance) C4'-P energy: -113.598 bonds (distance) P-C4' energy: -121.816 flat angles C4'-P-C4' energy: -143.562 flat angles P-C4'-P energy: -83.716 tors. eta vs tors. theta energy: -175.311 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1972.698531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.698531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.488344 (E_RNA) where: Base-Base interactions energy: -1343.480 where: short stacking energy: -569.568 Base-Backbone interact. energy: -0.632 local terms energy: -636.375822 where: bonds (distance) C4'-P energy: -120.977 bonds (distance) P-C4' energy: -127.610 flat angles C4'-P-C4' energy: -138.004 flat angles P-C4'-P energy: -81.786 tors. eta vs tors. theta energy: -167.999 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1999.834029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.834029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.293804 (E_RNA) where: Base-Base interactions energy: -1365.870 where: short stacking energy: -582.110 Base-Backbone interact. energy: -1.294 local terms energy: -642.129153 where: bonds (distance) C4'-P energy: -117.584 bonds (distance) P-C4' energy: -115.101 flat angles C4'-P-C4' energy: -130.892 flat angles P-C4'-P energy: -93.210 tors. eta vs tors. theta energy: -185.342 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1807.573989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.573989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.385943 (E_RNA) where: Base-Base interactions energy: -1248.991 where: short stacking energy: -519.997 Base-Backbone interact. energy: -1.110 local terms energy: -570.285168 where: bonds (distance) C4'-P energy: -97.185 bonds (distance) P-C4' energy: -110.123 flat angles C4'-P-C4' energy: -125.924 flat angles P-C4'-P energy: -80.451 tors. eta vs tors. theta energy: -156.602 Dist. restrs. and SS energy: 12.812 (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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1844.972698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.972698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.648214 (E_RNA) where: Base-Base interactions energy: -1263.366 where: short stacking energy: -520.686 Base-Backbone interact. energy: -1.592 local terms energy: -582.690706 where: bonds (distance) C4'-P energy: -104.011 bonds (distance) P-C4' energy: -104.707 flat angles C4'-P-C4' energy: -126.922 flat angles P-C4'-P energy: -82.440 tors. eta vs tors. theta energy: -164.611 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: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1809.297242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.297242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.501214 (E_RNA) where: Base-Base interactions energy: -1214.537 where: short stacking energy: -528.423 Base-Backbone interact. energy: 1.812 local terms energy: -605.776145 where: bonds (distance) C4'-P energy: -107.832 bonds (distance) P-C4' energy: -119.624 flat angles C4'-P-C4' energy: -138.390 flat angles P-C4'-P energy: -78.109 tors. eta vs tors. theta energy: -161.821 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1631.231034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.231034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.220876 (E_RNA) where: Base-Base interactions energy: -1114.782 where: short stacking energy: -445.448 Base-Backbone interact. energy: -0.511 local terms energy: -525.927671 where: bonds (distance) C4'-P energy: -90.299 bonds (distance) P-C4' energy: -110.382 flat angles C4'-P-C4' energy: -102.498 flat angles P-C4'-P energy: -80.207 tors. eta vs tors. theta energy: -142.542 Dist. restrs. and SS energy: 9.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1607.540360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.540360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.039807 (E_RNA) where: Base-Base interactions energy: -1084.057 where: short stacking energy: -437.276 Base-Backbone interact. energy: -0.158 local terms energy: -533.824460 where: bonds (distance) C4'-P energy: -105.172 bonds (distance) P-C4' energy: -100.973 flat angles C4'-P-C4' energy: -126.088 flat angles P-C4'-P energy: -70.482 tors. eta vs tors. theta energy: -131.109 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1399.594131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.594131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.053146 (E_RNA) where: Base-Base interactions energy: -945.527 where: short stacking energy: -380.962 Base-Backbone interact. energy: -0.870 local terms energy: -469.656310 where: bonds (distance) C4'-P energy: -103.889 bonds (distance) P-C4' energy: -88.009 flat angles C4'-P-C4' energy: -110.447 flat angles P-C4'-P energy: -60.722 tors. eta vs tors. theta energy: -106.590 Dist. restrs. and SS energy: 16.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1289.444066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.444066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.615832 (E_RNA) where: Base-Base interactions energy: -862.492 where: short stacking energy: -356.723 Base-Backbone interact. energy: -3.106 local terms energy: -458.017641 where: bonds (distance) C4'-P energy: -91.952 bonds (distance) P-C4' energy: -93.246 flat angles C4'-P-C4' energy: -112.038 flat angles P-C4'-P energy: -76.561 tors. eta vs tors. theta energy: -84.221 Dist. restrs. and SS energy: 34.172 (S_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: 19 Temperature: 0.900000 Total energy: -2039.007672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.007672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.801716 (E_RNA) where: Base-Base interactions energy: -1388.288 where: short stacking energy: -565.509 Base-Backbone interact. energy: -2.517 local terms energy: -656.996698 where: bonds (distance) C4'-P energy: -125.301 bonds (distance) P-C4' energy: -126.896 flat angles C4'-P-C4' energy: -137.962 flat angles P-C4'-P energy: -91.810 tors. eta vs tors. theta energy: -175.029 Dist. restrs. and SS energy: 8.794 (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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1973.859320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.859320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.488091 (E_RNA) where: Base-Base interactions energy: -1377.854 where: short stacking energy: -547.746 Base-Backbone interact. energy: -1.549 local terms energy: -606.084328 where: bonds (distance) C4'-P energy: -112.204 bonds (distance) P-C4' energy: -113.948 flat angles C4'-P-C4' energy: -132.263 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -175.886 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1945.960114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.960114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.246542 (E_RNA) where: Base-Base interactions energy: -1314.191 where: short stacking energy: -583.510 Base-Backbone interact. energy: -2.403 local terms energy: -635.652270 where: bonds (distance) C4'-P energy: -111.028 bonds (distance) P-C4' energy: -121.576 flat angles C4'-P-C4' energy: -139.882 flat angles P-C4'-P energy: -89.307 tors. eta vs tors. theta energy: -173.859 Dist. restrs. and SS energy: 6.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1877.069087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.792072 (E_RNA) where: Base-Base interactions energy: -1279.909 where: short stacking energy: -546.990 Base-Backbone interact. energy: -0.688 local terms energy: -600.194987 where: bonds (distance) C4'-P energy: -111.333 bonds (distance) P-C4' energy: -111.444 flat angles C4'-P-C4' energy: -131.002 flat angles P-C4'-P energy: -87.901 tors. eta vs tors. theta energy: -158.516 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1783.580218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.580218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.355974 (E_RNA) where: Base-Base interactions energy: -1202.409 where: short stacking energy: -492.014 Base-Backbone interact. energy: -0.043 local terms energy: -591.904305 where: bonds (distance) C4'-P energy: -121.157 bonds (distance) P-C4' energy: -105.950 flat angles C4'-P-C4' energy: -106.196 flat angles P-C4'-P energy: -90.879 tors. eta vs tors. theta energy: -167.723 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1774.045427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.045427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.939469 (E_RNA) where: Base-Base interactions energy: -1206.878 where: short stacking energy: -499.854 Base-Backbone interact. energy: -1.111 local terms energy: -570.950315 where: bonds (distance) C4'-P energy: -98.298 bonds (distance) P-C4' energy: -106.566 flat angles C4'-P-C4' energy: -123.403 flat angles P-C4'-P energy: -79.196 tors. eta vs tors. theta energy: -163.487 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1651.942577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.942577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.521222 (E_RNA) where: Base-Base interactions energy: -1102.200 where: short stacking energy: -468.957 Base-Backbone interact. energy: -0.794 local terms energy: -554.527527 where: bonds (distance) C4'-P energy: -104.221 bonds (distance) P-C4' energy: -117.941 flat angles C4'-P-C4' energy: -114.072 flat angles P-C4'-P energy: -72.768 tors. eta vs tors. theta energy: -145.526 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1611.442110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.442110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.164839 (E_RNA) where: Base-Base interactions energy: -1090.326 where: short stacking energy: -452.513 Base-Backbone interact. energy: 0.206 local terms energy: -528.045342 where: bonds (distance) C4'-P energy: -100.218 bonds (distance) P-C4' energy: -120.404 flat angles C4'-P-C4' energy: -115.161 flat angles P-C4'-P energy: -56.560 tors. eta vs tors. theta energy: -135.702 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1433.505930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.505930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.856829 (E_RNA) where: Base-Base interactions energy: -992.613 where: short stacking energy: -404.632 Base-Backbone interact. energy: 2.819 local terms energy: -455.063230 where: bonds (distance) C4'-P energy: -80.833 bonds (distance) P-C4' energy: -103.789 flat angles C4'-P-C4' energy: -91.125 flat angles P-C4'-P energy: -70.530 tors. eta vs tors. theta energy: -108.787 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1260.328001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.328001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.147781 (E_RNA) where: Base-Base interactions energy: -817.079 where: short stacking energy: -344.578 Base-Backbone interact. energy: -0.318 local terms energy: -466.751181 where: bonds (distance) C4'-P energy: -105.837 bonds (distance) P-C4' energy: -90.741 flat angles C4'-P-C4' energy: -110.153 flat angles P-C4'-P energy: -72.442 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: 23.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2022.180430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.180430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.226870 (E_RNA) where: Base-Base interactions energy: -1397.660 where: short stacking energy: -574.576 Base-Backbone interact. energy: -1.636 local terms energy: -631.931309 where: bonds (distance) C4'-P energy: -116.253 bonds (distance) P-C4' energy: -121.592 flat angles C4'-P-C4' energy: -132.926 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -164.654 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2013.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.999495 (E_RNA) where: Base-Base interactions energy: -1386.772 where: short stacking energy: -566.388 Base-Backbone interact. energy: -2.251 local terms energy: -629.975647 where: bonds (distance) C4'-P energy: -107.720 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -134.683 flat angles P-C4'-P energy: -94.093 tors. eta vs tors. theta energy: -173.813 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1943.454744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.454744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.530770 (E_RNA) where: Base-Base interactions energy: -1348.447 where: short stacking energy: -561.599 Base-Backbone interact. energy: -1.309 local terms energy: -598.774658 where: bonds (distance) C4'-P energy: -109.197 bonds (distance) P-C4' energy: -121.841 flat angles C4'-P-C4' energy: -112.908 flat angles P-C4'-P energy: -83.155 tors. eta vs tors. theta energy: -171.673 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: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1925.233945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.233945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.071290 (E_RNA) where: Base-Base interactions energy: -1330.707 where: short stacking energy: -532.283 Base-Backbone interact. energy: -1.677 local terms energy: -595.686635 where: bonds (distance) C4'-P energy: -106.830 bonds (distance) P-C4' energy: -124.454 flat angles C4'-P-C4' energy: -122.521 flat angles P-C4'-P energy: -80.509 tors. eta vs tors. theta energy: -161.372 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1766.713623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.713623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.915328 (E_RNA) where: Base-Base interactions energy: -1205.535 where: short stacking energy: -507.359 Base-Backbone interact. energy: -1.967 local terms energy: -573.413087 where: bonds (distance) C4'-P energy: -120.676 bonds (distance) P-C4' energy: -88.764 flat angles C4'-P-C4' energy: -119.749 flat angles P-C4'-P energy: -85.548 tors. eta vs tors. theta energy: -158.677 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1807.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.232994 (E_RNA) where: Base-Base interactions energy: -1232.338 where: short stacking energy: -534.575 Base-Backbone interact. energy: -4.276 local terms energy: -583.618841 where: bonds (distance) C4'-P energy: -105.273 bonds (distance) P-C4' energy: -104.650 flat angles C4'-P-C4' energy: -124.046 flat angles P-C4'-P energy: -86.085 tors. eta vs tors. theta energy: -163.565 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1704.581824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.581824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.351208 (E_RNA) where: Base-Base interactions energy: -1173.805 where: short stacking energy: -493.947 Base-Backbone interact. energy: -3.993 local terms energy: -530.553319 where: bonds (distance) C4'-P energy: -95.599 bonds (distance) P-C4' energy: -108.011 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -73.429 tors. eta vs tors. theta energy: -151.630 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: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1584.653706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.653706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.754210 (E_RNA) where: Base-Base interactions energy: -1082.608 where: short stacking energy: -458.045 Base-Backbone interact. energy: -2.056 local terms energy: -508.090221 where: bonds (distance) C4'-P energy: -99.666 bonds (distance) P-C4' energy: -99.314 flat angles C4'-P-C4' energy: -108.854 flat angles P-C4'-P energy: -66.178 tors. eta vs tors. theta energy: -134.077 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1394.754539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.754539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.908807 (E_RNA) where: Base-Base interactions energy: -939.986 where: short stacking energy: -396.640 Base-Backbone interact. energy: -0.588 local terms energy: -467.334871 where: bonds (distance) C4'-P energy: -98.340 bonds (distance) P-C4' energy: -97.649 flat angles C4'-P-C4' energy: -112.804 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -108.130 Dist. restrs. and SS energy: 13.154 (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: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1308.294330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.294330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.223467 (E_RNA) where: Base-Base interactions energy: -903.070 where: short stacking energy: -369.722 Base-Backbone interact. energy: -1.354 local terms energy: -428.799465 where: bonds (distance) C4'-P energy: -97.844 bonds (distance) P-C4' energy: -86.218 flat angles C4'-P-C4' energy: -108.761 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -79.348 Dist. restrs. and SS energy: 24.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2043.472542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.472542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.615858 (E_RNA) where: Base-Base interactions energy: -1404.244 where: short stacking energy: -581.657 Base-Backbone interact. energy: -2.926 local terms energy: -645.445173 where: bonds (distance) C4'-P energy: -109.797 bonds (distance) P-C4' energy: -122.855 flat angles C4'-P-C4' energy: -145.106 flat angles P-C4'-P energy: -97.744 tors. eta vs tors. theta energy: -169.942 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1982.860199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.860199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.187056 (E_RNA) where: Base-Base interactions energy: -1367.234 where: short stacking energy: -559.433 Base-Backbone interact. energy: -3.579 local terms energy: -616.374723 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -118.925 flat angles C4'-P-C4' energy: -137.694 flat angles P-C4'-P energy: -89.064 tors. eta vs tors. theta energy: -166.198 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1923.862857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.862857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.278147 (E_RNA) where: Base-Base interactions energy: -1295.509 where: short stacking energy: -514.502 Base-Backbone interact. energy: -2.604 local terms energy: -634.165195 where: bonds (distance) C4'-P energy: -119.304 bonds (distance) P-C4' energy: -116.420 flat angles C4'-P-C4' energy: -132.577 flat angles P-C4'-P energy: -97.271 tors. eta vs tors. theta energy: -168.593 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1921.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.385230 (E_RNA) where: Base-Base interactions energy: -1318.438 where: short stacking energy: -560.481 Base-Backbone interact. energy: -1.664 local terms energy: -604.283418 where: bonds (distance) C4'-P energy: -117.062 bonds (distance) P-C4' energy: -119.653 flat angles C4'-P-C4' energy: -126.126 flat angles P-C4'-P energy: -76.177 tors. eta vs tors. theta energy: -165.266 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: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1743.343413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.343413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.650763 (E_RNA) where: Base-Base interactions energy: -1187.100 where: short stacking energy: -492.152 Base-Backbone interact. energy: 0.673 local terms energy: -570.223889 where: bonds (distance) C4'-P energy: -98.211 bonds (distance) P-C4' energy: -116.616 flat angles C4'-P-C4' energy: -132.393 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -151.850 Dist. restrs. and SS energy: 13.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1791.084382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.084382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.184829 (E_RNA) where: Base-Base interactions energy: -1237.397 where: short stacking energy: -506.960 Base-Backbone interact. energy: 5.822 local terms energy: -566.610120 where: bonds (distance) C4'-P energy: -97.030 bonds (distance) P-C4' energy: -121.237 flat angles C4'-P-C4' energy: -124.753 flat angles P-C4'-P energy: -67.683 tors. eta vs tors. theta energy: -155.907 Dist. restrs. and SS energy: 7.100 (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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1678.903127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.903127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.092573 (E_RNA) where: Base-Base interactions energy: -1141.421 where: short stacking energy: -479.745 Base-Backbone interact. energy: -1.892 local terms energy: -541.779351 where: bonds (distance) C4'-P energy: -106.947 bonds (distance) P-C4' energy: -83.132 flat angles C4'-P-C4' energy: -124.918 flat angles P-C4'-P energy: -76.573 tors. eta vs tors. theta energy: -150.210 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1615.741997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.741997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.161136 (E_RNA) where: Base-Base interactions energy: -1100.612 where: short stacking energy: -469.758 Base-Backbone interact. energy: 1.014 local terms energy: -526.562658 where: bonds (distance) C4'-P energy: -108.840 bonds (distance) P-C4' energy: -97.017 flat angles C4'-P-C4' energy: -106.923 flat angles P-C4'-P energy: -78.368 tors. eta vs tors. theta energy: -135.415 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1453.273944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.273944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.156118 (E_RNA) where: Base-Base interactions energy: -963.516 where: short stacking energy: -408.131 Base-Backbone interact. energy: 1.362 local terms energy: -507.002416 where: bonds (distance) C4'-P energy: -111.709 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -102.123 flat angles P-C4'-P energy: -51.765 tors. eta vs tors. theta energy: -127.641 Dist. restrs. and SS energy: 15.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1296.182437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.182437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.831860 (E_RNA) where: Base-Base interactions energy: -882.747 where: short stacking energy: -356.055 Base-Backbone interact. energy: -0.888 local terms energy: -433.196751 where: bonds (distance) C4'-P energy: -95.143 bonds (distance) P-C4' energy: -83.239 flat angles C4'-P-C4' energy: -86.671 flat angles P-C4'-P energy: -58.967 tors. eta vs tors. theta energy: -109.177 Dist. restrs. and SS energy: 20.649 (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: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2079.306172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.306172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.446673 (E_RNA) where: Base-Base interactions energy: -1433.938 where: short stacking energy: -585.653 Base-Backbone interact. energy: -2.327 local terms energy: -648.181861 where: bonds (distance) C4'-P energy: -116.555 bonds (distance) P-C4' energy: -125.823 flat angles C4'-P-C4' energy: -133.227 flat angles P-C4'-P energy: -91.639 tors. eta vs tors. theta energy: -180.938 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2013.158324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.158324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.584812 (E_RNA) where: Base-Base interactions energy: -1371.296 where: short stacking energy: -591.770 Base-Backbone interact. energy: -2.419 local terms energy: -643.870288 where: bonds (distance) C4'-P energy: -121.127 bonds (distance) P-C4' energy: -127.356 flat angles C4'-P-C4' energy: -131.244 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -177.049 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1903.087592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.087592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.224560 (E_RNA) where: Base-Base interactions energy: -1316.149 where: short stacking energy: -536.055 Base-Backbone interact. energy: -0.750 local terms energy: -596.325457 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -112.698 flat angles C4'-P-C4' energy: -121.877 flat angles P-C4'-P energy: -82.994 tors. eta vs tors. theta energy: -161.779 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1890.235621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.103230 (E_RNA) where: Base-Base interactions energy: -1305.819 where: short stacking energy: -540.337 Base-Backbone interact. energy: -0.281 local terms energy: -589.003345 where: bonds (distance) C4'-P energy: -99.986 bonds (distance) P-C4' energy: -120.627 flat angles C4'-P-C4' energy: -129.968 flat angles P-C4'-P energy: -80.018 tors. eta vs tors. theta energy: -158.404 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1813.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.570809 (E_RNA) where: Base-Base interactions energy: -1252.822 where: short stacking energy: -518.325 Base-Backbone interact. energy: -0.876 local terms energy: -564.872696 where: bonds (distance) C4'-P energy: -93.523 bonds (distance) P-C4' energy: -118.051 flat angles C4'-P-C4' energy: -119.229 flat angles P-C4'-P energy: -75.760 tors. eta vs tors. theta energy: -158.309 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1681.136392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.136392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.238133 (E_RNA) where: Base-Base interactions energy: -1145.568 where: short stacking energy: -476.664 Base-Backbone interact. energy: -0.030 local terms energy: -549.639551 where: bonds (distance) C4'-P energy: -97.282 bonds (distance) P-C4' energy: -102.797 flat angles C4'-P-C4' energy: -121.133 flat angles P-C4'-P energy: -84.771 tors. eta vs tors. theta energy: -143.658 Dist. restrs. and SS energy: 14.102 (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: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1703.961271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.961271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.652111 (E_RNA) where: Base-Base interactions energy: -1151.939 where: short stacking energy: -474.103 Base-Backbone interact. energy: -0.741 local terms energy: -553.972060 where: bonds (distance) C4'-P energy: -109.791 bonds (distance) P-C4' energy: -96.820 flat angles C4'-P-C4' energy: -125.392 flat angles P-C4'-P energy: -74.695 tors. eta vs tors. theta energy: -147.274 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: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1581.666143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.666143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.003767 (E_RNA) where: Base-Base interactions energy: -1084.152 where: short stacking energy: -425.187 Base-Backbone interact. energy: -1.466 local terms energy: -505.385438 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -98.980 flat angles C4'-P-C4' energy: -117.296 flat angles P-C4'-P energy: -58.761 tors. eta vs tors. theta energy: -131.758 Dist. restrs. and SS energy: 9.338 (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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1495.578518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.578518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.247999 (E_RNA) where: Base-Base interactions energy: -1024.532 where: short stacking energy: -437.354 Base-Backbone interact. energy: -0.946 local terms energy: -491.769234 where: bonds (distance) C4'-P energy: -100.284 bonds (distance) P-C4' energy: -103.999 flat angles C4'-P-C4' energy: -91.026 flat angles P-C4'-P energy: -71.909 tors. eta vs tors. theta energy: -124.551 Dist. restrs. and SS energy: 21.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1318.233533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.233533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.416111 (E_RNA) where: Base-Base interactions energy: -868.281 where: short stacking energy: -356.823 Base-Backbone interact. energy: 1.091 local terms energy: -478.226121 where: bonds (distance) C4'-P energy: -101.679 bonds (distance) P-C4' energy: -101.765 flat angles C4'-P-C4' energy: -103.563 flat angles P-C4'-P energy: -79.468 tors. eta vs tors. theta energy: -91.751 Dist. restrs. and SS energy: 27.183 (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: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2041.108548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.108548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.945107 (E_RNA) where: Base-Base interactions energy: -1397.186 where: short stacking energy: -557.132 Base-Backbone interact. energy: -2.050 local terms energy: -646.709184 where: bonds (distance) C4'-P energy: -126.020 bonds (distance) P-C4' energy: -117.188 flat angles C4'-P-C4' energy: -142.445 flat angles P-C4'-P energy: -86.902 tors. eta vs tors. theta energy: -174.153 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2040.419486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.419486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.719815 (E_RNA) where: Base-Base interactions energy: -1374.544 where: short stacking energy: -567.912 Base-Backbone interact. energy: -2.268 local terms energy: -667.908659 where: bonds (distance) C4'-P energy: -129.647 bonds (distance) P-C4' energy: -129.987 flat angles C4'-P-C4' energy: -142.797 flat angles P-C4'-P energy: -93.975 tors. eta vs tors. theta energy: -171.502 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1956.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.996188 (E_RNA) where: Base-Base interactions energy: -1351.888 where: short stacking energy: -571.866 Base-Backbone interact. energy: -0.886 local terms energy: -614.222086 where: bonds (distance) C4'-P energy: -111.942 bonds (distance) P-C4' energy: -100.254 flat angles C4'-P-C4' energy: -133.227 flat angles P-C4'-P energy: -84.761 tors. eta vs tors. theta energy: -184.038 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1896.112512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.112512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.955398 (E_RNA) where: Base-Base interactions energy: -1295.821 where: short stacking energy: -523.133 Base-Backbone interact. energy: -3.011 local terms energy: -600.123242 where: bonds (distance) C4'-P energy: -117.400 bonds (distance) P-C4' energy: -109.544 flat angles C4'-P-C4' energy: -125.426 flat angles P-C4'-P energy: -75.119 tors. eta vs tors. theta energy: -172.635 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1898.322941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.709970 (E_RNA) where: Base-Base interactions energy: -1308.098 where: short stacking energy: -565.360 Base-Backbone interact. energy: -0.988 local terms energy: -595.623812 where: bonds (distance) C4'-P energy: -117.657 bonds (distance) P-C4' energy: -114.334 flat angles C4'-P-C4' energy: -128.512 flat angles P-C4'-P energy: -72.193 tors. eta vs tors. theta energy: -162.928 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1765.482833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.482833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.846233 (E_RNA) where: Base-Base interactions energy: -1219.385 where: short stacking energy: -472.140 Base-Backbone interact. energy: -1.296 local terms energy: -549.164765 where: bonds (distance) C4'-P energy: -102.727 bonds (distance) P-C4' energy: -107.336 flat angles C4'-P-C4' energy: -112.810 flat angles P-C4'-P energy: -68.584 tors. eta vs tors. theta energy: -157.708 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1621.284158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.284158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.252571 (E_RNA) where: Base-Base interactions energy: -1110.411 where: short stacking energy: -487.320 Base-Backbone interact. energy: -3.341 local terms energy: -522.499818 where: bonds (distance) C4'-P energy: -97.602 bonds (distance) P-C4' energy: -107.598 flat angles C4'-P-C4' energy: -111.322 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -141.502 Dist. restrs. and SS energy: 14.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1641.048306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.048306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.771870 (E_RNA) where: Base-Base interactions energy: -1120.059 where: short stacking energy: -476.781 Base-Backbone interact. energy: -3.165 local terms energy: -524.547342 where: bonds (distance) C4'-P energy: -102.484 bonds (distance) P-C4' energy: -88.856 flat angles C4'-P-C4' energy: -115.935 flat angles P-C4'-P energy: -70.188 tors. eta vs tors. theta energy: -147.085 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1452.500059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.500059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.693662 (E_RNA) where: Base-Base interactions energy: -982.656 where: short stacking energy: -436.008 Base-Backbone interact. energy: -0.846 local terms energy: -485.190928 where: bonds (distance) C4'-P energy: -73.379 bonds (distance) P-C4' energy: -102.499 flat angles C4'-P-C4' energy: -105.078 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -133.790 Dist. restrs. and SS energy: 16.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1299.818564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.818564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.822470 (E_RNA) where: Base-Base interactions energy: -856.185 where: short stacking energy: -342.008 Base-Backbone interact. energy: -1.489 local terms energy: -459.148239 where: bonds (distance) C4'-P energy: -105.559 bonds (distance) P-C4' energy: -95.794 flat angles C4'-P-C4' energy: -99.547 flat angles P-C4'-P energy: -66.731 tors. eta vs tors. theta energy: -91.517 Dist. restrs. and SS energy: 17.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2087.581682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.731649 (E_RNA) where: Base-Base interactions energy: -1450.039 where: short stacking energy: -603.444 Base-Backbone interact. energy: -2.385 local terms energy: -640.307844 where: bonds (distance) C4'-P energy: -123.570 bonds (distance) P-C4' energy: -114.584 flat angles C4'-P-C4' energy: -136.703 flat angles P-C4'-P energy: -92.395 tors. eta vs tors. theta energy: -173.057 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1989.869119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.869119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.854889 (E_RNA) where: Base-Base interactions energy: -1366.506 where: short stacking energy: -537.078 Base-Backbone interact. energy: -2.085 local terms energy: -628.263824 where: bonds (distance) C4'-P energy: -115.253 bonds (distance) P-C4' energy: -132.163 flat angles C4'-P-C4' energy: -128.625 flat angles P-C4'-P energy: -87.444 tors. eta vs tors. theta energy: -164.779 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: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1951.247401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.247401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.058520 (E_RNA) where: Base-Base interactions energy: -1344.348 where: short stacking energy: -536.669 Base-Backbone interact. energy: -1.978 local terms energy: -614.732789 where: bonds (distance) C4'-P energy: -107.076 bonds (distance) P-C4' energy: -112.467 flat angles C4'-P-C4' energy: -122.769 flat angles P-C4'-P energy: -90.683 tors. eta vs tors. theta energy: -181.738 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1953.928868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.928868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.932304 (E_RNA) where: Base-Base interactions energy: -1367.768 where: short stacking energy: -556.257 Base-Backbone interact. energy: -1.355 local terms energy: -585.808696 where: bonds (distance) C4'-P energy: -111.568 bonds (distance) P-C4' energy: -105.603 flat angles C4'-P-C4' energy: -132.674 flat angles P-C4'-P energy: -71.580 tors. eta vs tors. theta energy: -164.384 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1887.357164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.161992 (E_RNA) where: Base-Base interactions energy: -1289.457 where: short stacking energy: -549.884 Base-Backbone interact. energy: 1.337 local terms energy: -605.041329 where: bonds (distance) C4'-P energy: -106.647 bonds (distance) P-C4' energy: -120.054 flat angles C4'-P-C4' energy: -122.474 flat angles P-C4'-P energy: -83.082 tors. eta vs tors. theta energy: -172.785 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: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1763.560035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.560035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.224458 (E_RNA) where: Base-Base interactions energy: -1203.878 where: short stacking energy: -505.637 Base-Backbone interact. energy: 2.013 local terms energy: -567.358757 where: bonds (distance) C4'-P energy: -103.553 bonds (distance) P-C4' energy: -108.014 flat angles C4'-P-C4' energy: -119.909 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -157.693 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: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1646.823021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.823021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.953518 (E_RNA) where: Base-Base interactions energy: -1124.423 where: short stacking energy: -455.503 Base-Backbone interact. energy: 3.224 local terms energy: -532.754883 where: bonds (distance) C4'-P energy: -99.364 bonds (distance) P-C4' energy: -111.314 flat angles C4'-P-C4' energy: -105.938 flat angles P-C4'-P energy: -83.032 tors. eta vs tors. theta energy: -133.105 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1562.633126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.633126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.191644 (E_RNA) where: Base-Base interactions energy: -1076.225 where: short stacking energy: -456.766 Base-Backbone interact. energy: -1.943 local terms energy: -502.023260 where: bonds (distance) C4'-P energy: -93.072 bonds (distance) P-C4' energy: -105.000 flat angles C4'-P-C4' energy: -102.585 flat angles P-C4'-P energy: -66.045 tors. eta vs tors. theta energy: -135.321 Dist. restrs. and SS energy: 17.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1446.114990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.114990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.002697 (E_RNA) where: Base-Base interactions energy: -978.636 where: short stacking energy: -416.244 Base-Backbone interact. energy: -1.377 local terms energy: -493.989869 where: bonds (distance) C4'-P energy: -111.894 bonds (distance) P-C4' energy: -104.721 flat angles C4'-P-C4' energy: -104.879 flat angles P-C4'-P energy: -67.505 tors. eta vs tors. theta energy: -104.991 Dist. restrs. and SS energy: 27.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1379.452392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.452392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.246067 (E_RNA) where: Base-Base interactions energy: -927.838 where: short stacking energy: -400.624 Base-Backbone interact. energy: -2.840 local terms energy: -465.568134 where: bonds (distance) C4'-P energy: -96.883 bonds (distance) P-C4' energy: -102.500 flat angles C4'-P-C4' energy: -95.518 flat angles P-C4'-P energy: -54.552 tors. eta vs tors. theta energy: -116.115 Dist. restrs. and SS energy: 16.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2083.924659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.924659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.504134 (E_RNA) where: Base-Base interactions energy: -1430.179 where: short stacking energy: -594.582 Base-Backbone interact. energy: 0.093 local terms energy: -659.417864 where: bonds (distance) C4'-P energy: -121.645 bonds (distance) P-C4' energy: -133.921 flat angles C4'-P-C4' energy: -135.536 flat angles P-C4'-P energy: -83.555 tors. eta vs tors. theta energy: -184.761 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1985.750785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.750785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.503815 (E_RNA) where: Base-Base interactions energy: -1378.424 where: short stacking energy: -563.700 Base-Backbone interact. energy: -3.073 local terms energy: -615.007604 where: bonds (distance) C4'-P energy: -118.917 bonds (distance) P-C4' energy: -106.933 flat angles C4'-P-C4' energy: -126.389 flat angles P-C4'-P energy: -87.461 tors. eta vs tors. theta energy: -175.308 Dist. restrs. and SS energy: 10.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1960.039684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.039684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.330618 (E_RNA) where: Base-Base interactions energy: -1374.584 where: short stacking energy: -563.459 Base-Backbone interact. energy: -1.504 local terms energy: -592.242744 where: bonds (distance) C4'-P energy: -105.901 bonds (distance) P-C4' energy: -113.354 flat angles C4'-P-C4' energy: -123.564 flat angles P-C4'-P energy: -80.306 tors. eta vs tors. theta energy: -169.117 Dist. restrs. and SS energy: 8.291 (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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1901.296866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.296866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.537150 (E_RNA) where: Base-Base interactions energy: -1279.945 where: short stacking energy: -541.672 Base-Backbone interact. energy: 0.912 local terms energy: -624.504235 where: bonds (distance) C4'-P energy: -105.642 bonds (distance) P-C4' energy: -125.707 flat angles C4'-P-C4' energy: -136.048 flat angles P-C4'-P energy: -81.833 tors. eta vs tors. theta energy: -175.275 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1820.263399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.263399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.077163 (E_RNA) where: Base-Base interactions energy: -1252.920 where: short stacking energy: -513.092 Base-Backbone interact. energy: -2.544 local terms energy: -570.613458 where: bonds (distance) C4'-P energy: -99.118 bonds (distance) P-C4' energy: -111.734 flat angles C4'-P-C4' energy: -122.716 flat angles P-C4'-P energy: -76.683 tors. eta vs tors. theta energy: -160.362 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: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1768.113527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.113527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.850101 (E_RNA) where: Base-Base interactions energy: -1201.173 where: short stacking energy: -507.255 Base-Backbone interact. energy: -0.772 local terms energy: -571.905509 where: bonds (distance) C4'-P energy: -99.554 bonds (distance) P-C4' energy: -104.085 flat angles C4'-P-C4' energy: -138.504 flat angles P-C4'-P energy: -66.852 tors. eta vs tors. theta energy: -162.911 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1666.119863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.119863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.428445 (E_RNA) where: Base-Base interactions energy: -1127.718 where: short stacking energy: -467.024 Base-Backbone interact. energy: 0.429 local terms energy: -544.139196 where: bonds (distance) C4'-P energy: -114.565 bonds (distance) P-C4' energy: -101.772 flat angles C4'-P-C4' energy: -120.596 flat angles P-C4'-P energy: -74.861 tors. eta vs tors. theta energy: -132.345 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1531.419457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.283491 (E_RNA) where: Base-Base interactions energy: -1043.800 where: short stacking energy: -439.979 Base-Backbone interact. energy: -0.346 local terms energy: -501.137130 where: bonds (distance) C4'-P energy: -95.351 bonds (distance) P-C4' energy: -105.721 flat angles C4'-P-C4' energy: -102.089 flat angles P-C4'-P energy: -68.852 tors. eta vs tors. theta energy: -129.126 Dist. restrs. and SS energy: 13.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1451.568981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.568981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.129412 (E_RNA) where: Base-Base interactions energy: -992.553 where: short stacking energy: -427.649 Base-Backbone interact. energy: 1.711 local terms energy: -480.287664 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -74.439 flat angles C4'-P-C4' energy: -115.787 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -117.879 Dist. restrs. and SS energy: 19.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1366.798978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.798978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.544644 (E_RNA) where: Base-Base interactions energy: -919.168 where: short stacking energy: -378.712 Base-Backbone interact. energy: -1.001 local terms energy: -469.375602 where: bonds (distance) C4'-P energy: -90.845 bonds (distance) P-C4' energy: -91.259 flat angles C4'-P-C4' energy: -114.129 flat angles P-C4'-P energy: -71.842 tors. eta vs tors. theta energy: -101.301 Dist. restrs. and SS energy: 22.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2092.712825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.712825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.922561 (E_RNA) where: Base-Base interactions energy: -1424.060 where: short stacking energy: -608.265 Base-Backbone interact. energy: -0.878 local terms energy: -673.984020 where: bonds (distance) C4'-P energy: -128.737 bonds (distance) P-C4' energy: -132.870 flat angles C4'-P-C4' energy: -133.670 flat angles P-C4'-P energy: -86.294 tors. eta vs tors. theta energy: -192.413 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1996.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.222255 (E_RNA) where: Base-Base interactions energy: -1366.969 where: short stacking energy: -552.580 Base-Backbone interact. energy: -3.626 local terms energy: -633.627214 where: bonds (distance) C4'-P energy: -124.176 bonds (distance) P-C4' energy: -121.450 flat angles C4'-P-C4' energy: -140.210 flat angles P-C4'-P energy: -86.314 tors. eta vs tors. theta energy: -161.477 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1975.692283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.692283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.835651 (E_RNA) where: Base-Base interactions energy: -1363.845 where: short stacking energy: -570.705 Base-Backbone interact. energy: -1.078 local terms energy: -617.912363 where: bonds (distance) C4'-P energy: -119.244 bonds (distance) P-C4' energy: -115.406 flat angles C4'-P-C4' energy: -124.393 flat angles P-C4'-P energy: -76.035 tors. eta vs tors. theta energy: -182.835 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1930.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.223861 (E_RNA) where: Base-Base interactions energy: -1316.840 where: short stacking energy: -545.295 Base-Backbone interact. energy: 0.120 local terms energy: -616.503926 where: bonds (distance) C4'-P energy: -104.813 bonds (distance) P-C4' energy: -125.596 flat angles C4'-P-C4' energy: -130.780 flat angles P-C4'-P energy: -87.714 tors. eta vs tors. theta energy: -167.600 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1878.500788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.500788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.690984 (E_RNA) where: Base-Base interactions energy: -1296.657 where: short stacking energy: -541.689 Base-Backbone interact. energy: -1.847 local terms energy: -586.186590 where: bonds (distance) C4'-P energy: -111.437 bonds (distance) P-C4' energy: -107.010 flat angles C4'-P-C4' energy: -128.649 flat angles P-C4'-P energy: -76.396 tors. eta vs tors. theta energy: -162.694 Dist. restrs. and SS energy: 6.190 (S_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: 26 Temperature: 1.150000 Total energy: -1794.584966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.584966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.434998 (E_RNA) where: Base-Base interactions energy: -1246.854 where: short stacking energy: -539.789 Base-Backbone interact. energy: 0.249 local terms energy: -552.829953 where: bonds (distance) C4'-P energy: -102.914 bonds (distance) P-C4' energy: -94.614 flat angles C4'-P-C4' energy: -117.925 flat angles P-C4'-P energy: -78.430 tors. eta vs tors. theta energy: -158.948 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1701.112409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.112409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.714709 (E_RNA) where: Base-Base interactions energy: -1163.387 where: short stacking energy: -486.419 Base-Backbone interact. energy: 0.022 local terms energy: -543.349296 where: bonds (distance) C4'-P energy: -112.934 bonds (distance) P-C4' energy: -92.886 flat angles C4'-P-C4' energy: -128.731 flat angles P-C4'-P energy: -70.224 tors. eta vs tors. theta energy: -138.574 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1559.158168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.158168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.850644 (E_RNA) where: Base-Base interactions energy: -1061.829 where: short stacking energy: -441.713 Base-Backbone interact. energy: -0.352 local terms energy: -510.669891 where: bonds (distance) C4'-P energy: -91.998 bonds (distance) P-C4' energy: -107.671 flat angles C4'-P-C4' energy: -107.365 flat angles P-C4'-P energy: -74.073 tors. eta vs tors. theta energy: -129.562 Dist. restrs. and SS energy: 13.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1455.869201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.869201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.303196 (E_RNA) where: Base-Base interactions energy: -974.240 where: short stacking energy: -394.302 Base-Backbone interact. energy: -2.762 local terms energy: -493.300930 where: bonds (distance) C4'-P energy: -105.840 bonds (distance) P-C4' energy: -101.811 flat angles C4'-P-C4' energy: -118.347 flat angles P-C4'-P energy: -53.173 tors. eta vs tors. theta energy: -114.131 Dist. restrs. and SS energy: 14.434 (S_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: -1374.169691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.169691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.605982 (E_RNA) where: Base-Base interactions energy: -937.684 where: short stacking energy: -391.997 Base-Backbone interact. energy: 5.188 local terms energy: -459.110424 where: bonds (distance) C4'-P energy: -102.058 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -98.412 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -112.396 Dist. restrs. and SS energy: 17.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2080.745152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.745152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.263119 (E_RNA) where: Base-Base interactions energy: -1406.124 where: short stacking energy: -600.146 Base-Backbone interact. energy: -0.054 local terms energy: -679.085016 where: bonds (distance) C4'-P energy: -129.693 bonds (distance) P-C4' energy: -125.285 flat angles C4'-P-C4' energy: -150.543 flat angles P-C4'-P energy: -82.253 tors. eta vs tors. theta energy: -191.312 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2034.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.752971 (E_RNA) where: Base-Base interactions energy: -1406.600 where: short stacking energy: -576.067 Base-Backbone interact. energy: -3.039 local terms energy: -629.113480 where: bonds (distance) C4'-P energy: -118.767 bonds (distance) P-C4' energy: -114.017 flat angles C4'-P-C4' energy: -140.364 flat angles P-C4'-P energy: -82.599 tors. eta vs tors. theta energy: -173.367 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: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1965.379252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.379252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.069326 (E_RNA) where: Base-Base interactions energy: -1344.618 where: short stacking energy: -546.188 Base-Backbone interact. energy: 1.040 local terms energy: -630.490863 where: bonds (distance) C4'-P energy: -120.543 bonds (distance) P-C4' energy: -127.267 flat angles C4'-P-C4' energy: -126.263 flat angles P-C4'-P energy: -84.768 tors. eta vs tors. theta energy: -171.650 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1937.572559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.572559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.094468 (E_RNA) where: Base-Base interactions energy: -1342.182 where: short stacking energy: -546.163 Base-Backbone interact. energy: -1.686 local terms energy: -598.226302 where: bonds (distance) C4'-P energy: -115.976 bonds (distance) P-C4' energy: -118.422 flat angles C4'-P-C4' energy: -112.938 flat angles P-C4'-P energy: -80.264 tors. eta vs tors. theta energy: -170.626 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: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1880.332936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.332936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.284112 (E_RNA) where: Base-Base interactions energy: -1253.228 where: short stacking energy: -539.380 Base-Backbone interact. energy: -1.200 local terms energy: -627.856183 where: bonds (distance) C4'-P energy: -112.313 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -133.547 flat angles P-C4'-P energy: -84.259 tors. eta vs tors. theta energy: -172.134 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1733.529082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.529082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.708604 (E_RNA) where: Base-Base interactions energy: -1157.408 where: short stacking energy: -482.414 Base-Backbone interact. energy: 0.291 local terms energy: -585.591444 where: bonds (distance) C4'-P energy: -105.440 bonds (distance) P-C4' energy: -116.947 flat angles C4'-P-C4' energy: -121.525 flat angles P-C4'-P energy: -88.521 tors. eta vs tors. theta energy: -153.158 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1672.782872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.782872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.122186 (E_RNA) where: Base-Base interactions energy: -1138.175 where: short stacking energy: -469.288 Base-Backbone interact. energy: -4.317 local terms energy: -536.630179 where: bonds (distance) C4'-P energy: -90.753 bonds (distance) P-C4' energy: -113.147 flat angles C4'-P-C4' energy: -118.225 flat angles P-C4'-P energy: -65.833 tors. eta vs tors. theta energy: -148.672 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1510.173982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.173982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.192003 (E_RNA) where: Base-Base interactions energy: -1032.213 where: short stacking energy: -460.630 Base-Backbone interact. energy: -3.182 local terms energy: -486.797337 where: bonds (distance) C4'-P energy: -98.233 bonds (distance) P-C4' energy: -94.150 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -61.296 tors. eta vs tors. theta energy: -128.392 Dist. restrs. and SS energy: 12.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1423.584151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.584151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.321254 (E_RNA) where: Base-Base interactions energy: -954.173 where: short stacking energy: -389.233 Base-Backbone interact. energy: 0.842 local terms energy: -491.990445 where: bonds (distance) C4'-P energy: -106.947 bonds (distance) P-C4' energy: -100.492 flat angles C4'-P-C4' energy: -88.895 flat angles P-C4'-P energy: -78.399 tors. eta vs tors. theta energy: -117.257 Dist. restrs. and SS energy: 21.737 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1364.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.424630 (E_RNA) where: Base-Base interactions energy: -902.408 where: short stacking energy: -386.569 Base-Backbone interact. energy: -1.530 local terms energy: -484.486971 where: bonds (distance) C4'-P energy: -105.304 bonds (distance) P-C4' energy: -98.092 flat angles C4'-P-C4' energy: -102.852 flat angles P-C4'-P energy: -66.770 tors. eta vs tors. theta energy: -111.470 Dist. restrs. and SS energy: 23.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2070.099068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.099068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.849051 (E_RNA) where: Base-Base interactions energy: -1418.894 where: short stacking energy: -594.237 Base-Backbone interact. energy: 1.151 local terms energy: -658.106603 where: bonds (distance) C4'-P energy: -123.334 bonds (distance) P-C4' energy: -123.020 flat angles C4'-P-C4' energy: -138.907 flat angles P-C4'-P energy: -85.748 tors. eta vs tors. theta energy: -187.098 Dist. restrs. and SS energy: 5.750 (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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2000.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.739811 (E_RNA) where: Base-Base interactions energy: -1385.883 where: short stacking energy: -551.717 Base-Backbone interact. energy: -5.030 local terms energy: -616.827205 where: bonds (distance) C4'-P energy: -112.145 bonds (distance) P-C4' energy: -126.801 flat angles C4'-P-C4' energy: -130.642 flat angles P-C4'-P energy: -81.430 tors. eta vs tors. theta energy: -165.810 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1943.985883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.985883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.612310 (E_RNA) where: Base-Base interactions energy: -1333.106 where: short stacking energy: -564.042 Base-Backbone interact. energy: -0.819 local terms energy: -616.687865 where: bonds (distance) C4'-P energy: -117.838 bonds (distance) P-C4' energy: -109.693 flat angles C4'-P-C4' energy: -123.032 flat angles P-C4'-P energy: -92.638 tors. eta vs tors. theta energy: -173.487 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1893.044549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.044549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.275678 (E_RNA) where: Base-Base interactions energy: -1318.536 where: short stacking energy: -569.260 Base-Backbone interact. energy: -1.857 local terms energy: -579.882313 where: bonds (distance) C4'-P energy: -105.200 bonds (distance) P-C4' energy: -106.024 flat angles C4'-P-C4' energy: -123.447 flat angles P-C4'-P energy: -75.418 tors. eta vs tors. theta energy: -169.794 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1876.927453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.927453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.907574 (E_RNA) where: Base-Base interactions energy: -1285.598 where: short stacking energy: -545.638 Base-Backbone interact. energy: 5.323 local terms energy: -601.633061 where: bonds (distance) C4'-P energy: -95.390 bonds (distance) P-C4' energy: -120.239 flat angles C4'-P-C4' energy: -135.317 flat angles P-C4'-P energy: -80.643 tors. eta vs tors. theta energy: -170.045 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1763.723130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.723130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.378690 (E_RNA) where: Base-Base interactions energy: -1198.292 where: short stacking energy: -491.521 Base-Backbone interact. energy: 3.018 local terms energy: -575.104621 where: bonds (distance) C4'-P energy: -99.978 bonds (distance) P-C4' energy: -110.191 flat angles C4'-P-C4' energy: -134.921 flat angles P-C4'-P energy: -79.321 tors. eta vs tors. theta energy: -150.693 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1704.806605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.806605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.480425 (E_RNA) where: Base-Base interactions energy: -1180.475 where: short stacking energy: -513.618 Base-Backbone interact. energy: -1.695 local terms energy: -527.310403 where: bonds (distance) C4'-P energy: -110.925 bonds (distance) P-C4' energy: -92.153 flat angles C4'-P-C4' energy: -107.183 flat angles P-C4'-P energy: -63.221 tors. eta vs tors. theta energy: -153.829 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1511.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.962196 (E_RNA) where: Base-Base interactions energy: -1032.178 where: short stacking energy: -432.262 Base-Backbone interact. energy: 1.967 local terms energy: -494.750914 where: bonds (distance) C4'-P energy: -84.731 bonds (distance) P-C4' energy: -96.939 flat angles C4'-P-C4' energy: -121.254 flat angles P-C4'-P energy: -75.175 tors. eta vs tors. theta energy: -116.652 Dist. restrs. and SS energy: 13.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1427.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.563897 (E_RNA) where: Base-Base interactions energy: -977.768 where: short stacking energy: -381.055 Base-Backbone interact. energy: -1.941 local terms energy: -456.854744 where: bonds (distance) C4'-P energy: -109.507 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -103.508 flat angles P-C4'-P energy: -69.547 tors. eta vs tors. theta energy: -100.665 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1360.812722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.812722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.870405 (E_RNA) where: Base-Base interactions energy: -904.328 where: short stacking energy: -386.393 Base-Backbone interact. energy: -1.273 local terms energy: -485.269843 where: bonds (distance) C4'-P energy: -85.176 bonds (distance) P-C4' energy: -97.933 flat angles C4'-P-C4' energy: -115.716 flat angles P-C4'-P energy: -59.679 tors. eta vs tors. theta energy: -126.766 Dist. restrs. and SS energy: 30.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2068.821182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.821182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.286831 (E_RNA) where: Base-Base interactions energy: -1400.071 where: short stacking energy: -605.870 Base-Backbone interact. energy: -2.823 local terms energy: -673.392550 where: bonds (distance) C4'-P energy: -107.236 bonds (distance) P-C4' energy: -141.116 flat angles C4'-P-C4' energy: -141.688 flat angles P-C4'-P energy: -94.407 tors. eta vs tors. theta energy: -188.945 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: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2041.770616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.770616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.567466 (E_RNA) where: Base-Base interactions energy: -1418.014 where: short stacking energy: -579.741 Base-Backbone interact. energy: -0.731 local terms energy: -629.822766 where: bonds (distance) C4'-P energy: -103.522 bonds (distance) P-C4' energy: -119.882 flat angles C4'-P-C4' energy: -129.018 flat angles P-C4'-P energy: -98.963 tors. eta vs tors. theta energy: -178.438 Dist. restrs. and SS energy: 6.797 (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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1963.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.169219 (E_RNA) where: Base-Base interactions energy: -1367.282 where: short stacking energy: -547.194 Base-Backbone interact. energy: -3.073 local terms energy: -600.813544 where: bonds (distance) C4'-P energy: -121.028 bonds (distance) P-C4' energy: -105.545 flat angles C4'-P-C4' energy: -131.799 flat angles P-C4'-P energy: -80.873 tors. eta vs tors. theta energy: -161.568 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1901.177010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.177010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.393750 (E_RNA) where: Base-Base interactions energy: -1293.891 where: short stacking energy: -544.867 Base-Backbone interact. energy: -2.095 local terms energy: -611.407612 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -129.459 flat angles C4'-P-C4' energy: -137.456 flat angles P-C4'-P energy: -79.391 tors. eta vs tors. theta energy: -176.172 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1866.339898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.339898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.425516 (E_RNA) where: Base-Base interactions energy: -1274.584 where: short stacking energy: -519.010 Base-Backbone interact. energy: -3.906 local terms energy: -590.936017 where: bonds (distance) C4'-P energy: -105.195 bonds (distance) P-C4' energy: -103.992 flat angles C4'-P-C4' energy: -129.591 flat angles P-C4'-P energy: -81.113 tors. eta vs tors. theta energy: -171.046 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1753.142494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.142494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.299386 (E_RNA) where: Base-Base interactions energy: -1163.719 where: short stacking energy: -496.648 Base-Backbone interact. energy: -1.307 local terms energy: -597.273635 where: bonds (distance) C4'-P energy: -117.221 bonds (distance) P-C4' energy: -117.420 flat angles C4'-P-C4' energy: -122.078 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -145.731 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1724.484566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.484566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.782543 (E_RNA) where: Base-Base interactions energy: -1192.050 where: short stacking energy: -507.346 Base-Backbone interact. energy: -1.454 local terms energy: -537.278719 where: bonds (distance) C4'-P energy: -109.991 bonds (distance) P-C4' energy: -91.251 flat angles C4'-P-C4' energy: -100.104 flat angles P-C4'-P energy: -80.399 tors. eta vs tors. theta energy: -155.534 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1548.832984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.832984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.593138 (E_RNA) where: Base-Base interactions energy: -1081.489 where: short stacking energy: -452.113 Base-Backbone interact. energy: -1.363 local terms energy: -476.740875 where: bonds (distance) C4'-P energy: -84.067 bonds (distance) P-C4' energy: -91.793 flat angles C4'-P-C4' energy: -101.705 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -135.018 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1455.204045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.204045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.445729 (E_RNA) where: Base-Base interactions energy: -991.969 where: short stacking energy: -393.482 Base-Backbone interact. energy: -0.568 local terms energy: -478.908133 where: bonds (distance) C4'-P energy: -95.718 bonds (distance) P-C4' energy: -99.170 flat angles C4'-P-C4' energy: -103.257 flat angles P-C4'-P energy: -62.794 tors. eta vs tors. theta energy: -117.968 Dist. restrs. and SS energy: 16.242 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1300.637505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.637505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.219525 (E_RNA) where: Base-Base interactions energy: -908.406 where: short stacking energy: -363.310 Base-Backbone interact. energy: -0.796 local terms energy: -413.017796 where: bonds (distance) C4'-P energy: -72.967 bonds (distance) P-C4' energy: -91.162 flat angles C4'-P-C4' energy: -100.541 flat angles P-C4'-P energy: -56.023 tors. eta vs tors. theta energy: -92.325 Dist. restrs. and SS energy: 21.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2107.235551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.235551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.622971 (E_RNA) where: Base-Base interactions energy: -1441.545 where: short stacking energy: -633.928 Base-Backbone interact. energy: -1.967 local terms energy: -669.111497 where: bonds (distance) C4'-P energy: -114.931 bonds (distance) P-C4' energy: -125.214 flat angles C4'-P-C4' energy: -148.492 flat angles P-C4'-P energy: -90.298 tors. eta vs tors. theta energy: -190.177 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: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2029.895775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.895775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.334580 (E_RNA) where: Base-Base interactions energy: -1376.679 where: short stacking energy: -585.269 Base-Backbone interact. energy: 0.667 local terms energy: -662.322938 where: bonds (distance) C4'-P energy: -115.141 bonds (distance) P-C4' energy: -132.651 flat angles C4'-P-C4' energy: -136.478 flat angles P-C4'-P energy: -92.822 tors. eta vs tors. theta energy: -185.231 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1943.632215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.632215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.261804 (E_RNA) where: Base-Base interactions energy: -1355.729 where: short stacking energy: -574.173 Base-Backbone interact. energy: -0.154 local terms energy: -595.378964 where: bonds (distance) C4'-P energy: -120.172 bonds (distance) P-C4' energy: -106.350 flat angles C4'-P-C4' energy: -115.014 flat angles P-C4'-P energy: -79.955 tors. eta vs tors. theta energy: -173.889 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1941.874319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.874319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.662314 (E_RNA) where: Base-Base interactions energy: -1306.706 where: short stacking energy: -563.636 Base-Backbone interact. energy: -2.062 local terms energy: -636.894270 where: bonds (distance) C4'-P energy: -117.578 bonds (distance) P-C4' energy: -123.141 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -169.291 Dist. restrs. and SS energy: 3.788 (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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1905.725910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.725910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.180917 (E_RNA) where: Base-Base interactions energy: -1275.089 where: short stacking energy: -547.827 Base-Backbone interact. energy: -2.196 local terms energy: -636.895656 where: bonds (distance) C4'-P energy: -125.065 bonds (distance) P-C4' energy: -121.220 flat angles C4'-P-C4' energy: -129.230 flat angles P-C4'-P energy: -83.202 tors. eta vs tors. theta energy: -178.179 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1760.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.012596 (E_RNA) where: Base-Base interactions energy: -1191.512 where: short stacking energy: -489.563 Base-Backbone interact. energy: 1.411 local terms energy: -574.911641 where: bonds (distance) C4'-P energy: -111.626 bonds (distance) P-C4' energy: -112.615 flat angles C4'-P-C4' energy: -123.594 flat angles P-C4'-P energy: -83.071 tors. eta vs tors. theta energy: -144.005 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1708.085622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.085622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.341490 (E_RNA) where: Base-Base interactions energy: -1148.778 where: short stacking energy: -494.353 Base-Backbone interact. energy: -1.388 local terms energy: -561.175058 where: bonds (distance) C4'-P energy: -89.427 bonds (distance) P-C4' energy: -97.093 flat angles C4'-P-C4' energy: -122.119 flat angles P-C4'-P energy: -93.098 tors. eta vs tors. theta energy: -159.438 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1580.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.550330 (E_RNA) where: Base-Base interactions energy: -1106.973 where: short stacking energy: -449.508 Base-Backbone interact. energy: -3.172 local terms energy: -475.406010 where: bonds (distance) C4'-P energy: -90.698 bonds (distance) P-C4' energy: -92.802 flat angles C4'-P-C4' energy: -105.699 flat angles P-C4'-P energy: -53.156 tors. eta vs tors. theta energy: -133.051 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1421.925047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.925047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.454801 (E_RNA) where: Base-Base interactions energy: -971.712 where: short stacking energy: -394.669 Base-Backbone interact. energy: 2.214 local terms energy: -466.957428 where: bonds (distance) C4'-P energy: -107.578 bonds (distance) P-C4' energy: -85.841 flat angles C4'-P-C4' energy: -93.521 flat angles P-C4'-P energy: -61.779 tors. eta vs tors. theta energy: -118.238 Dist. restrs. and SS energy: 14.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1284.736462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.736462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.922297 (E_RNA) where: Base-Base interactions energy: -884.397 where: short stacking energy: -364.224 Base-Backbone interact. energy: -4.583 local terms energy: -420.942092 where: bonds (distance) C4'-P energy: -77.026 bonds (distance) P-C4' energy: -90.158 flat angles C4'-P-C4' energy: -106.181 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -83.406 Dist. restrs. and SS energy: 25.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2095.675834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.675834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.969733 (E_RNA) where: Base-Base interactions energy: -1435.112 where: short stacking energy: -632.693 Base-Backbone interact. energy: -0.110 local terms energy: -667.747848 where: bonds (distance) C4'-P energy: -119.323 bonds (distance) P-C4' energy: -129.270 flat angles C4'-P-C4' energy: -137.846 flat angles P-C4'-P energy: -87.274 tors. eta vs tors. theta energy: -194.034 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2028.708259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.708259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.159096 (E_RNA) where: Base-Base interactions energy: -1413.951 where: short stacking energy: -571.965 Base-Backbone interact. energy: -0.884 local terms energy: -624.324082 where: bonds (distance) C4'-P energy: -110.243 bonds (distance) P-C4' energy: -112.411 flat angles C4'-P-C4' energy: -129.431 flat angles P-C4'-P energy: -93.996 tors. eta vs tors. theta energy: -178.243 Dist. restrs. and SS energy: 10.451 (S_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: 31 Temperature: 1.000000 Total energy: -1929.597438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.597438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.784456 (E_RNA) where: Base-Base interactions energy: -1316.831 where: short stacking energy: -558.518 Base-Backbone interact. energy: -3.768 local terms energy: -617.185292 where: bonds (distance) C4'-P energy: -121.251 bonds (distance) P-C4' energy: -114.391 flat angles C4'-P-C4' energy: -132.547 flat angles P-C4'-P energy: -78.733 tors. eta vs tors. theta energy: -170.262 Dist. restrs. and SS energy: 8.187 (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: 31 Temperature: 1.050000 Total energy: -1896.690541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.690541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.212350 (E_RNA) where: Base-Base interactions energy: -1281.561 where: short stacking energy: -538.313 Base-Backbone interact. energy: -4.976 local terms energy: -613.675252 where: bonds (distance) C4'-P energy: -114.530 bonds (distance) P-C4' energy: -109.150 flat angles C4'-P-C4' energy: -139.266 flat angles P-C4'-P energy: -85.177 tors. eta vs tors. theta energy: -165.552 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: 5, replica: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1844.311024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.311024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.289036 (E_RNA) where: Base-Base interactions energy: -1273.617 where: short stacking energy: -527.062 Base-Backbone interact. energy: -2.090 local terms energy: -575.582065 where: bonds (distance) C4'-P energy: -100.242 bonds (distance) P-C4' energy: -104.434 flat angles C4'-P-C4' energy: -138.722 flat angles P-C4'-P energy: -77.678 tors. eta vs tors. theta energy: -154.506 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1830.147221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.147221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.064549 (E_RNA) where: Base-Base interactions energy: -1241.956 where: short stacking energy: -506.489 Base-Backbone interact. energy: -5.122 local terms energy: -586.986765 where: bonds (distance) C4'-P energy: -110.373 bonds (distance) P-C4' energy: -108.307 flat angles C4'-P-C4' energy: -127.147 flat angles P-C4'-P energy: -82.465 tors. eta vs tors. theta energy: -158.695 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: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1694.779068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.779068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.551905 (E_RNA) where: Base-Base interactions energy: -1143.456 where: short stacking energy: -455.111 Base-Backbone interact. energy: 0.669 local terms energy: -560.765127 where: bonds (distance) C4'-P energy: -96.018 bonds (distance) P-C4' energy: -125.632 flat angles C4'-P-C4' energy: -114.770 flat angles P-C4'-P energy: -81.164 tors. eta vs tors. theta energy: -143.181 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1615.355882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.355882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.869605 (E_RNA) where: Base-Base interactions energy: -1107.618 where: short stacking energy: -457.742 Base-Backbone interact. energy: 1.977 local terms energy: -523.229134 where: bonds (distance) C4'-P energy: -99.569 bonds (distance) P-C4' energy: -106.022 flat angles C4'-P-C4' energy: -113.822 flat angles P-C4'-P energy: -67.247 tors. eta vs tors. theta energy: -136.569 Dist. restrs. and SS energy: 13.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1433.007789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.007789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.762949 (E_RNA) where: Base-Base interactions energy: -938.649 where: short stacking energy: -396.264 Base-Backbone interact. energy: -3.121 local terms energy: -507.993280 where: bonds (distance) C4'-P energy: -101.818 bonds (distance) P-C4' energy: -98.622 flat angles C4'-P-C4' energy: -116.754 flat angles P-C4'-P energy: -67.294 tors. eta vs tors. theta energy: -123.506 Dist. restrs. and SS energy: 16.755 (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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1332.040514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.040514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.223525 (E_RNA) where: Base-Base interactions energy: -914.546 where: short stacking energy: -377.429 Base-Backbone interact. energy: -0.532 local terms energy: -440.145876 where: bonds (distance) C4'-P energy: -84.826 bonds (distance) P-C4' energy: -92.961 flat angles C4'-P-C4' energy: -95.776 flat angles P-C4'-P energy: -63.958 tors. eta vs tors. theta energy: -102.625 Dist. restrs. and SS energy: 23.183 (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: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2062.254913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.605696 (E_RNA) where: Base-Base interactions energy: -1420.898 where: short stacking energy: -578.595 Base-Backbone interact. energy: -2.247 local terms energy: -643.460002 where: bonds (distance) C4'-P energy: -121.944 bonds (distance) P-C4' energy: -132.111 flat angles C4'-P-C4' energy: -127.872 flat angles P-C4'-P energy: -85.097 tors. eta vs tors. theta energy: -176.436 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2042.675178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.675178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.491373 (E_RNA) where: Base-Base interactions energy: -1375.967 where: short stacking energy: -582.485 Base-Backbone interact. energy: 3.724 local terms energy: -675.248868 where: bonds (distance) C4'-P energy: -129.185 bonds (distance) P-C4' energy: -123.213 flat angles C4'-P-C4' energy: -135.045 flat angles P-C4'-P energy: -95.437 tors. eta vs tors. theta energy: -192.369 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: 32 Temperature: 1.000000 Total energy: -1976.303276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.303276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.605323 (E_RNA) where: Base-Base interactions energy: -1341.681 where: short stacking energy: -560.110 Base-Backbone interact. energy: -1.467 local terms energy: -637.457880 where: bonds (distance) C4'-P energy: -129.413 bonds (distance) P-C4' energy: -123.365 flat angles C4'-P-C4' energy: -115.214 flat angles P-C4'-P energy: -91.553 tors. eta vs tors. theta energy: -177.913 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1934.377090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.377090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.357780 (E_RNA) where: Base-Base interactions energy: -1311.757 where: short stacking energy: -571.597 Base-Backbone interact. energy: 1.267 local terms energy: -631.868223 where: bonds (distance) C4'-P energy: -113.096 bonds (distance) P-C4' energy: -117.215 flat angles C4'-P-C4' energy: -132.896 flat angles P-C4'-P energy: -86.669 tors. eta vs tors. theta energy: -181.992 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1912.398607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.398607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.913794 (E_RNA) where: Base-Base interactions energy: -1300.630 where: short stacking energy: -539.948 Base-Backbone interact. energy: -3.056 local terms energy: -613.227694 where: bonds (distance) C4'-P energy: -113.287 bonds (distance) P-C4' energy: -127.451 flat angles C4'-P-C4' energy: -124.895 flat angles P-C4'-P energy: -77.924 tors. eta vs tors. theta energy: -169.671 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1842.471348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.595695 (E_RNA) where: Base-Base interactions energy: -1267.405 where: short stacking energy: -530.082 Base-Backbone interact. energy: 0.993 local terms energy: -582.183702 where: bonds (distance) C4'-P energy: -100.688 bonds (distance) P-C4' energy: -107.949 flat angles C4'-P-C4' energy: -123.872 flat angles P-C4'-P energy: -77.387 tors. eta vs tors. theta energy: -172.288 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1656.395544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.502318 (E_RNA) where: Base-Base interactions energy: -1134.231 where: short stacking energy: -460.460 Base-Backbone interact. energy: -2.953 local terms energy: -522.318937 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -97.475 flat angles C4'-P-C4' energy: -102.813 flat angles P-C4'-P energy: -90.763 tors. eta vs tors. theta energy: -113.516 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1607.129259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.129259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.585811 (E_RNA) where: Base-Base interactions energy: -1100.529 where: short stacking energy: -454.830 Base-Backbone interact. energy: -0.906 local terms energy: -509.151068 where: bonds (distance) C4'-P energy: -92.418 bonds (distance) P-C4' energy: -106.561 flat angles C4'-P-C4' energy: -115.982 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -128.073 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1480.173810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.173810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.174394 (E_RNA) where: Base-Base interactions energy: -1005.366 where: short stacking energy: -405.702 Base-Backbone interact. energy: -0.735 local terms energy: -489.073894 where: bonds (distance) C4'-P energy: -90.564 bonds (distance) P-C4' energy: -111.659 flat angles C4'-P-C4' energy: -107.395 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -112.581 Dist. restrs. and SS energy: 15.001 (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: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1378.299332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.299332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.865958 (E_RNA) where: Base-Base interactions energy: -944.724 where: short stacking energy: -405.104 Base-Backbone interact. energy: 8.682 local terms energy: -463.823778 where: bonds (distance) C4'-P energy: -91.915 bonds (distance) P-C4' energy: -96.760 flat angles C4'-P-C4' energy: -102.957 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -108.448 Dist. restrs. and SS energy: 21.567 (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: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2070.278882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.278882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.187522 (E_RNA) where: Base-Base interactions energy: -1412.117 where: short stacking energy: -582.096 Base-Backbone interact. energy: -1.049 local terms energy: -667.020891 where: bonds (distance) C4'-P energy: -119.738 bonds (distance) P-C4' energy: -134.866 flat angles C4'-P-C4' energy: -139.368 flat angles P-C4'-P energy: -86.387 tors. eta vs tors. theta energy: -186.661 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2068.215246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.215246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.099764 (E_RNA) where: Base-Base interactions energy: -1433.696 where: short stacking energy: -617.718 Base-Backbone interact. energy: 0.188 local terms energy: -639.592025 where: bonds (distance) C4'-P energy: -111.596 bonds (distance) P-C4' energy: -116.513 flat angles C4'-P-C4' energy: -134.443 flat angles P-C4'-P energy: -90.116 tors. eta vs tors. theta energy: -186.924 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1951.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.398234 (E_RNA) where: Base-Base interactions energy: -1346.837 where: short stacking energy: -568.071 Base-Backbone interact. energy: -0.933 local terms energy: -606.628412 where: bonds (distance) C4'-P energy: -106.101 bonds (distance) P-C4' energy: -108.568 flat angles C4'-P-C4' energy: -117.988 flat angles P-C4'-P energy: -93.562 tors. eta vs tors. theta energy: -180.410 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1871.485890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.485890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.675172 (E_RNA) where: Base-Base interactions energy: -1296.337 where: short stacking energy: -560.735 Base-Backbone interact. energy: -0.560 local terms energy: -582.778300 where: bonds (distance) C4'-P energy: -96.419 bonds (distance) P-C4' energy: -117.006 flat angles C4'-P-C4' energy: -118.604 flat angles P-C4'-P energy: -79.564 tors. eta vs tors. theta energy: -171.184 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1853.556026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.556026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.717957 (E_RNA) where: Base-Base interactions energy: -1260.751 where: short stacking energy: -514.349 Base-Backbone interact. energy: -3.172 local terms energy: -595.794697 where: bonds (distance) C4'-P energy: -109.392 bonds (distance) P-C4' energy: -109.820 flat angles C4'-P-C4' energy: -126.978 flat angles P-C4'-P energy: -88.356 tors. eta vs tors. theta energy: -161.249 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1870.259100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.259100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.259163 (E_RNA) where: Base-Base interactions energy: -1299.530 where: short stacking energy: -559.996 Base-Backbone interact. energy: -2.309 local terms energy: -574.420551 where: bonds (distance) C4'-P energy: -97.850 bonds (distance) P-C4' energy: -110.360 flat angles C4'-P-C4' energy: -126.768 flat angles P-C4'-P energy: -66.835 tors. eta vs tors. theta energy: -172.607 Dist. restrs. and SS energy: 6.000 (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: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1641.129812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.129812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.707540 (E_RNA) where: Base-Base interactions energy: -1099.466 where: short stacking energy: -447.352 Base-Backbone interact. energy: -4.227 local terms energy: -542.013735 where: bonds (distance) C4'-P energy: -107.240 bonds (distance) P-C4' energy: -105.059 flat angles C4'-P-C4' energy: -135.332 flat angles P-C4'-P energy: -69.806 tors. eta vs tors. theta energy: -124.577 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1691.325782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.325782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.807506 (E_RNA) where: Base-Base interactions energy: -1153.706 where: short stacking energy: -486.113 Base-Backbone interact. energy: 0.702 local terms energy: -545.804451 where: bonds (distance) C4'-P energy: -89.037 bonds (distance) P-C4' energy: -92.517 flat angles C4'-P-C4' energy: -120.086 flat angles P-C4'-P energy: -74.055 tors. eta vs tors. theta energy: -170.109 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1483.881568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.881568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.040369 (E_RNA) where: Base-Base interactions energy: -991.504 where: short stacking energy: -410.176 Base-Backbone interact. energy: -1.479 local terms energy: -510.057129 where: bonds (distance) C4'-P energy: -109.515 bonds (distance) P-C4' energy: -96.171 flat angles C4'-P-C4' energy: -124.321 flat angles P-C4'-P energy: -66.695 tors. eta vs tors. theta energy: -113.355 Dist. restrs. and SS energy: 19.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1387.686832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.686832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.496117 (E_RNA) where: Base-Base interactions energy: -974.168 where: short stacking energy: -395.816 Base-Backbone interact. energy: 1.724 local terms energy: -431.052073 where: bonds (distance) C4'-P energy: -93.135 bonds (distance) P-C4' energy: -85.794 flat angles C4'-P-C4' energy: -90.698 flat angles P-C4'-P energy: -58.450 tors. eta vs tors. theta energy: -102.976 Dist. restrs. and SS energy: 15.809 (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: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2129.008201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.008201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.930989 (E_RNA) where: Base-Base interactions energy: -1434.239 where: short stacking energy: -633.635 Base-Backbone interact. energy: -0.725 local terms energy: -698.967672 where: bonds (distance) C4'-P energy: -130.073 bonds (distance) P-C4' energy: -129.921 flat angles C4'-P-C4' energy: -144.894 flat angles P-C4'-P energy: -93.192 tors. eta vs tors. theta energy: -200.887 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2042.355615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.355615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.256438 (E_RNA) where: Base-Base interactions energy: -1401.762 where: short stacking energy: -580.971 Base-Backbone interact. energy: -0.699 local terms energy: -650.795791 where: bonds (distance) C4'-P energy: -132.410 bonds (distance) P-C4' energy: -124.012 flat angles C4'-P-C4' energy: -134.350 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -179.878 Dist. restrs. and SS energy: 10.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1946.310574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.310574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.610206 (E_RNA) where: Base-Base interactions energy: -1334.767 where: short stacking energy: -566.805 Base-Backbone interact. energy: -0.722 local terms energy: -617.121359 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -128.263 flat angles C4'-P-C4' energy: -130.374 flat angles P-C4'-P energy: -86.202 tors. eta vs tors. theta energy: -168.159 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1858.325349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.325349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.988273 (E_RNA) where: Base-Base interactions energy: -1265.895 where: short stacking energy: -535.563 Base-Backbone interact. energy: -3.729 local terms energy: -594.364332 where: bonds (distance) C4'-P energy: -119.206 bonds (distance) P-C4' energy: -106.117 flat angles C4'-P-C4' energy: -132.601 flat angles P-C4'-P energy: -79.770 tors. eta vs tors. theta energy: -156.671 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1900.086524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.086524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.004163 (E_RNA) where: Base-Base interactions energy: -1304.533 where: short stacking energy: -544.305 Base-Backbone interact. energy: -5.713 local terms energy: -592.758117 where: bonds (distance) C4'-P energy: -116.417 bonds (distance) P-C4' energy: -127.417 flat angles C4'-P-C4' energy: -110.599 flat angles P-C4'-P energy: -83.136 tors. eta vs tors. theta energy: -155.190 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1824.126927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.126927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.063808 (E_RNA) where: Base-Base interactions energy: -1259.388 where: short stacking energy: -505.672 Base-Backbone interact. energy: -1.626 local terms energy: -566.049732 where: bonds (distance) C4'-P energy: -99.264 bonds (distance) P-C4' energy: -118.995 flat angles C4'-P-C4' energy: -114.614 flat angles P-C4'-P energy: -78.301 tors. eta vs tors. theta energy: -154.877 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: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1742.877390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.877390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.939714 (E_RNA) where: Base-Base interactions energy: -1216.748 where: short stacking energy: -515.243 Base-Backbone interact. energy: -2.482 local terms energy: -529.710108 where: bonds (distance) C4'-P energy: -89.675 bonds (distance) P-C4' energy: -98.472 flat angles C4'-P-C4' energy: -117.461 flat angles P-C4'-P energy: -61.912 tors. eta vs tors. theta energy: -162.191 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1608.468854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.468854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.742398 (E_RNA) where: Base-Base interactions energy: -1131.900 where: short stacking energy: -461.697 Base-Backbone interact. energy: 3.188 local terms energy: -486.030882 where: bonds (distance) C4'-P energy: -96.949 bonds (distance) P-C4' energy: -89.881 flat angles C4'-P-C4' energy: -102.579 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -121.590 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1414.243028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.243028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.994501 (E_RNA) where: Base-Base interactions energy: -975.040 where: short stacking energy: -392.713 Base-Backbone interact. energy: 0.225 local terms energy: -463.180089 where: bonds (distance) C4'-P energy: -92.250 bonds (distance) P-C4' energy: -94.952 flat angles C4'-P-C4' energy: -105.376 flat angles P-C4'-P energy: -64.406 tors. eta vs tors. theta energy: -106.197 Dist. restrs. and SS energy: 23.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1416.404251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.404251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.179529 (E_RNA) where: Base-Base interactions energy: -962.468 where: short stacking energy: -416.944 Base-Backbone interact. energy: -1.004 local terms energy: -469.707440 where: bonds (distance) C4'-P energy: -93.233 bonds (distance) P-C4' energy: -85.471 flat angles C4'-P-C4' energy: -104.195 flat angles P-C4'-P energy: -69.786 tors. eta vs tors. theta energy: -117.023 Dist. restrs. and SS energy: 16.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2125.333380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.333380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.718415 (E_RNA) where: Base-Base interactions energy: -1451.997 where: short stacking energy: -598.627 Base-Backbone interact. energy: 3.234 local terms energy: -683.955094 where: bonds (distance) C4'-P energy: -135.421 bonds (distance) P-C4' energy: -122.964 flat angles C4'-P-C4' energy: -136.778 flat angles P-C4'-P energy: -95.281 tors. eta vs tors. theta energy: -193.511 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2034.932405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.932405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.532839 (E_RNA) where: Base-Base interactions energy: -1381.084 where: short stacking energy: -605.888 Base-Backbone interact. energy: -2.206 local terms energy: -658.243142 where: bonds (distance) C4'-P energy: -122.808 bonds (distance) P-C4' energy: -116.141 flat angles C4'-P-C4' energy: -134.348 flat angles P-C4'-P energy: -99.314 tors. eta vs tors. theta energy: -185.633 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2020.874320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.874320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.308456 (E_RNA) where: Base-Base interactions energy: -1392.805 where: short stacking energy: -569.414 Base-Backbone interact. energy: -1.352 local terms energy: -634.151734 where: bonds (distance) C4'-P energy: -112.321 bonds (distance) P-C4' energy: -104.669 flat angles C4'-P-C4' energy: -141.648 flat angles P-C4'-P energy: -89.977 tors. eta vs tors. theta energy: -185.537 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1917.032140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.032140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.419777 (E_RNA) where: Base-Base interactions energy: -1301.232 where: short stacking energy: -536.879 Base-Backbone interact. energy: -2.971 local terms energy: -615.216392 where: bonds (distance) C4'-P energy: -120.777 bonds (distance) P-C4' energy: -114.111 flat angles C4'-P-C4' energy: -125.897 flat angles P-C4'-P energy: -81.971 tors. eta vs tors. theta energy: -172.460 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1818.296832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.296832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.497180 (E_RNA) where: Base-Base interactions energy: -1245.408 where: short stacking energy: -509.536 Base-Backbone interact. energy: -1.430 local terms energy: -576.659603 where: bonds (distance) C4'-P energy: -100.265 bonds (distance) P-C4' energy: -111.729 flat angles C4'-P-C4' energy: -121.841 flat angles P-C4'-P energy: -75.601 tors. eta vs tors. theta energy: -167.223 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1831.079251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.079251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.226628 (E_RNA) where: Base-Base interactions energy: -1287.999 where: short stacking energy: -561.092 Base-Backbone interact. energy: -2.004 local terms energy: -545.223522 where: bonds (distance) C4'-P energy: -80.108 bonds (distance) P-C4' energy: -91.095 flat angles C4'-P-C4' energy: -119.800 flat angles P-C4'-P energy: -81.747 tors. eta vs tors. theta energy: -172.473 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1684.037771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.037771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.726073 (E_RNA) where: Base-Base interactions energy: -1130.854 where: short stacking energy: -448.814 Base-Backbone interact. energy: -2.883 local terms energy: -553.988636 where: bonds (distance) C4'-P energy: -107.772 bonds (distance) P-C4' energy: -106.417 flat angles C4'-P-C4' energy: -115.122 flat angles P-C4'-P energy: -86.113 tors. eta vs tors. theta energy: -138.565 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1598.302212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.302212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.659821 (E_RNA) where: Base-Base interactions energy: -1108.048 where: short stacking energy: -455.422 Base-Backbone interact. energy: 0.348 local terms energy: -493.959729 where: bonds (distance) C4'-P energy: -95.541 bonds (distance) P-C4' energy: -98.199 flat angles C4'-P-C4' energy: -102.353 flat angles P-C4'-P energy: -65.167 tors. eta vs tors. theta energy: -132.700 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: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1445.196072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.196072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.339079 (E_RNA) where: Base-Base interactions energy: -971.372 where: short stacking energy: -404.214 Base-Backbone interact. energy: 1.577 local terms energy: -493.544701 where: bonds (distance) C4'-P energy: -108.141 bonds (distance) P-C4' energy: -92.596 flat angles C4'-P-C4' energy: -111.076 flat angles P-C4'-P energy: -63.464 tors. eta vs tors. theta energy: -118.268 Dist. restrs. and SS energy: 18.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1404.233590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.233590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.012352 (E_RNA) where: Base-Base interactions energy: -981.998 where: short stacking energy: -403.152 Base-Backbone interact. energy: -2.138 local terms energy: -437.876490 where: bonds (distance) C4'-P energy: -90.456 bonds (distance) P-C4' energy: -95.174 flat angles C4'-P-C4' energy: -82.486 flat angles P-C4'-P energy: -59.128 tors. eta vs tors. theta energy: -110.634 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2111.765624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.765624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.566477 (E_RNA) where: Base-Base interactions energy: -1458.925 where: short stacking energy: -605.333 Base-Backbone interact. energy: -3.279 local terms energy: -655.363161 where: bonds (distance) C4'-P energy: -123.948 bonds (distance) P-C4' energy: -124.220 flat angles C4'-P-C4' energy: -129.552 flat angles P-C4'-P energy: -95.304 tors. eta vs tors. theta energy: -182.340 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2059.234180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.234180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.657562 (E_RNA) where: Base-Base interactions energy: -1386.787 where: short stacking energy: -605.594 Base-Backbone interact. energy: -2.503 local terms energy: -673.367941 where: bonds (distance) C4'-P energy: -121.863 bonds (distance) P-C4' energy: -131.375 flat angles C4'-P-C4' energy: -136.926 flat angles P-C4'-P energy: -96.221 tors. eta vs tors. theta energy: -186.982 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: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2002.175314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.175314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.476096 (E_RNA) where: Base-Base interactions energy: -1410.835 where: short stacking energy: -572.670 Base-Backbone interact. energy: -2.874 local terms energy: -597.767464 where: bonds (distance) C4'-P energy: -112.711 bonds (distance) P-C4' energy: -114.706 flat angles C4'-P-C4' energy: -115.326 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -179.897 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1912.988633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.988633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.758490 (E_RNA) where: Base-Base interactions energy: -1308.000 where: short stacking energy: -560.648 Base-Backbone interact. energy: -3.294 local terms energy: -605.464609 where: bonds (distance) C4'-P energy: -124.430 bonds (distance) P-C4' energy: -113.090 flat angles C4'-P-C4' energy: -118.161 flat angles P-C4'-P energy: -76.375 tors. eta vs tors. theta energy: -173.409 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: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1907.260841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.260841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.636048 (E_RNA) where: Base-Base interactions energy: -1325.131 where: short stacking energy: -574.955 Base-Backbone interact. energy: -1.818 local terms energy: -583.687109 where: bonds (distance) C4'-P energy: -111.085 bonds (distance) P-C4' energy: -98.039 flat angles C4'-P-C4' energy: -121.869 flat angles P-C4'-P energy: -78.459 tors. eta vs tors. theta energy: -174.235 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. 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: -1760.847846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.847846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.292493 (E_RNA) where: Base-Base interactions energy: -1205.168 where: short stacking energy: -488.076 Base-Backbone interact. energy: -0.399 local terms energy: -560.725150 where: bonds (distance) C4'-P energy: -99.735 bonds (distance) P-C4' energy: -103.988 flat angles C4'-P-C4' energy: -121.370 flat angles P-C4'-P energy: -84.008 tors. eta vs tors. theta energy: -151.625 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1718.051503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.051503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.940136 (E_RNA) where: Base-Base interactions energy: -1159.488 where: short stacking energy: -535.173 Base-Backbone interact. energy: -0.027 local terms energy: -566.425329 where: bonds (distance) C4'-P energy: -103.303 bonds (distance) P-C4' energy: -94.965 flat angles C4'-P-C4' energy: -130.169 flat angles P-C4'-P energy: -74.811 tors. eta vs tors. theta energy: -163.177 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: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1600.565719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.565719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.551755 (E_RNA) where: Base-Base interactions energy: -1101.674 where: short stacking energy: -439.280 Base-Backbone interact. energy: -0.564 local terms energy: -501.314000 where: bonds (distance) C4'-P energy: -98.971 bonds (distance) P-C4' energy: -97.855 flat angles C4'-P-C4' energy: -104.944 flat angles P-C4'-P energy: -81.229 tors. eta vs tors. theta energy: -118.316 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1398.605124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.605124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.711176 (E_RNA) where: Base-Base interactions energy: -948.823 where: short stacking energy: -399.973 Base-Backbone interact. energy: -1.753 local terms energy: -475.134905 where: bonds (distance) C4'-P energy: -102.941 bonds (distance) P-C4' energy: -93.642 flat angles C4'-P-C4' energy: -114.698 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -112.508 Dist. restrs. and SS energy: 27.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1395.197599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.197599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.070172 (E_RNA) where: Base-Base interactions energy: -954.319 where: short stacking energy: -404.223 Base-Backbone interact. energy: -1.282 local terms energy: -458.469576 where: bonds (distance) C4'-P energy: -89.505 bonds (distance) P-C4' energy: -84.891 flat angles C4'-P-C4' energy: -98.839 flat angles P-C4'-P energy: -64.764 tors. eta vs tors. theta energy: -120.470 Dist. restrs. and SS energy: 18.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2105.010617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.010617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.851559 (E_RNA) where: Base-Base interactions energy: -1442.578 where: short stacking energy: -618.363 Base-Backbone interact. energy: -0.171 local terms energy: -668.102599 where: bonds (distance) C4'-P energy: -112.803 bonds (distance) P-C4' energy: -133.566 flat angles C4'-P-C4' energy: -140.766 flat angles P-C4'-P energy: -97.382 tors. eta vs tors. theta energy: -183.586 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: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2075.770648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.770648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.772048 (E_RNA) where: Base-Base interactions energy: -1379.329 where: short stacking energy: -580.491 Base-Backbone interact. energy: -5.135 local terms energy: -695.307349 where: bonds (distance) C4'-P energy: -133.099 bonds (distance) P-C4' energy: -124.162 flat angles C4'-P-C4' energy: -152.334 flat angles P-C4'-P energy: -101.072 tors. eta vs tors. theta energy: -184.640 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: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1993.855673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.855673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.926954 (E_RNA) where: Base-Base interactions energy: -1366.287 where: short stacking energy: -578.017 Base-Backbone interact. energy: -0.467 local terms energy: -636.172842 where: bonds (distance) C4'-P energy: -104.040 bonds (distance) P-C4' energy: -119.697 flat angles C4'-P-C4' energy: -138.204 flat angles P-C4'-P energy: -86.815 tors. eta vs tors. theta energy: -187.416 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1930.565767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.565767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.767256 (E_RNA) where: Base-Base interactions energy: -1313.075 where: short stacking energy: -564.982 Base-Backbone interact. energy: -2.242 local terms energy: -617.450837 where: bonds (distance) C4'-P energy: -113.050 bonds (distance) P-C4' energy: -124.135 flat angles C4'-P-C4' energy: -117.247 flat angles P-C4'-P energy: -87.408 tors. eta vs tors. theta energy: -175.612 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: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1865.865351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.865351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.648431 (E_RNA) where: Base-Base interactions energy: -1274.724 where: short stacking energy: -525.137 Base-Backbone interact. energy: -3.462 local terms energy: -591.462220 where: bonds (distance) C4'-P energy: -110.163 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -125.186 flat angles P-C4'-P energy: -78.201 tors. eta vs tors. theta energy: -172.283 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1782.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.280194 (E_RNA) where: Base-Base interactions energy: -1214.285 where: short stacking energy: -504.471 Base-Backbone interact. energy: -2.457 local terms energy: -573.537630 where: bonds (distance) C4'-P energy: -101.162 bonds (distance) P-C4' energy: -109.358 flat angles C4'-P-C4' energy: -125.785 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -157.162 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1680.964914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.964914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.335826 (E_RNA) where: Base-Base interactions energy: -1142.902 where: short stacking energy: -497.443 Base-Backbone interact. energy: -0.793 local terms energy: -544.640708 where: bonds (distance) C4'-P energy: -110.196 bonds (distance) P-C4' energy: -101.252 flat angles C4'-P-C4' energy: -120.355 flat angles P-C4'-P energy: -60.031 tors. eta vs tors. theta energy: -152.808 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1612.329453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.329453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.351920 (E_RNA) where: Base-Base interactions energy: -1124.348 where: short stacking energy: -453.623 Base-Backbone interact. energy: -0.748 local terms energy: -491.255367 where: bonds (distance) C4'-P energy: -99.864 bonds (distance) P-C4' energy: -92.430 flat angles C4'-P-C4' energy: -108.066 flat angles P-C4'-P energy: -61.037 tors. eta vs tors. theta energy: -129.858 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1476.875115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.875115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.982905 (E_RNA) where: Base-Base interactions energy: -1058.627 where: short stacking energy: -428.548 Base-Backbone interact. energy: 11.092 local terms energy: -453.447419 where: bonds (distance) C4'-P energy: -84.742 bonds (distance) P-C4' energy: -78.305 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -74.525 tors. eta vs tors. theta energy: -128.284 Dist. restrs. and SS energy: 24.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1316.018483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.018483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.243521 (E_RNA) where: Base-Base interactions energy: -909.343 where: short stacking energy: -394.744 Base-Backbone interact. energy: -0.503 local terms energy: -423.397442 where: bonds (distance) C4'-P energy: -72.026 bonds (distance) P-C4' energy: -89.946 flat angles C4'-P-C4' energy: -88.306 flat angles P-C4'-P energy: -63.544 tors. eta vs tors. theta energy: -109.576 Dist. restrs. and SS energy: 17.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2108.814576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.814576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.503502 (E_RNA) where: Base-Base interactions energy: -1452.940 where: short stacking energy: -606.395 Base-Backbone interact. energy: -3.600 local terms energy: -658.963242 where: bonds (distance) C4'-P energy: -117.037 bonds (distance) P-C4' energy: -117.269 flat angles C4'-P-C4' energy: -139.736 flat angles P-C4'-P energy: -97.737 tors. eta vs tors. theta energy: -187.184 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2024.160320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.160320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.615279 (E_RNA) where: Base-Base interactions energy: -1388.055 where: short stacking energy: -581.696 Base-Backbone interact. energy: -2.746 local terms energy: -641.813484 where: bonds (distance) C4'-P energy: -112.712 bonds (distance) P-C4' energy: -117.628 flat angles C4'-P-C4' energy: -138.465 flat angles P-C4'-P energy: -89.337 tors. eta vs tors. theta energy: -183.671 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1971.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.434752 (E_RNA) where: Base-Base interactions energy: -1364.384 where: short stacking energy: -578.650 Base-Backbone interact. energy: -0.021 local terms energy: -619.029556 where: bonds (distance) C4'-P energy: -103.742 bonds (distance) P-C4' energy: -112.519 flat angles C4'-P-C4' energy: -136.336 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -181.462 Dist. restrs. and SS energy: 11.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1941.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.011792 (E_RNA) where: Base-Base interactions energy: -1323.619 where: short stacking energy: -555.228 Base-Backbone interact. energy: -0.505 local terms energy: -620.887156 where: bonds (distance) C4'-P energy: -120.469 bonds (distance) P-C4' energy: -123.651 flat angles C4'-P-C4' energy: -113.514 flat angles P-C4'-P energy: -86.397 tors. eta vs tors. theta energy: -176.856 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1885.829718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.829718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.044978 (E_RNA) where: Base-Base interactions energy: -1285.001 where: short stacking energy: -518.650 Base-Backbone interact. energy: -1.559 local terms energy: -601.485138 where: bonds (distance) C4'-P energy: -110.115 bonds (distance) P-C4' energy: -112.678 flat angles C4'-P-C4' energy: -134.510 flat angles P-C4'-P energy: -84.383 tors. eta vs tors. theta energy: -159.800 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1832.039480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.039480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.574713 (E_RNA) where: Base-Base interactions energy: -1244.586 where: short stacking energy: -548.449 Base-Backbone interact. energy: 0.895 local terms energy: -595.883414 where: bonds (distance) C4'-P energy: -104.374 bonds (distance) P-C4' energy: -114.113 flat angles C4'-P-C4' energy: -113.810 flat angles P-C4'-P energy: -85.077 tors. eta vs tors. theta energy: -178.510 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: 38 Temperature: 1.200000 Total energy: -1619.581306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.581306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.193315 (E_RNA) where: Base-Base interactions energy: -1082.591 where: short stacking energy: -454.806 Base-Backbone interact. energy: -1.843 local terms energy: -545.759384 where: bonds (distance) C4'-P energy: -113.310 bonds (distance) P-C4' energy: -111.182 flat angles C4'-P-C4' energy: -119.859 flat angles P-C4'-P energy: -65.601 tors. eta vs tors. theta energy: -135.807 Dist. restrs. and SS energy: 10.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1582.912369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.912369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.114293 (E_RNA) where: Base-Base interactions energy: -1079.282 where: short stacking energy: -462.007 Base-Backbone interact. energy: -4.502 local terms energy: -508.329803 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -97.133 flat angles C4'-P-C4' energy: -103.674 flat angles P-C4'-P energy: -83.479 tors. eta vs tors. theta energy: -130.192 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1441.679460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.679460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.986441 (E_RNA) where: Base-Base interactions energy: -997.580 where: short stacking energy: -437.794 Base-Backbone interact. energy: -0.848 local terms energy: -459.558655 where: bonds (distance) C4'-P energy: -92.257 bonds (distance) P-C4' energy: -80.948 flat angles C4'-P-C4' energy: -104.973 flat angles P-C4'-P energy: -63.339 tors. eta vs tors. theta energy: -118.042 Dist. restrs. and SS energy: 16.307 (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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1341.945450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.945450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.182259 (E_RNA) where: Base-Base interactions energy: -908.496 where: short stacking energy: -370.561 Base-Backbone interact. energy: -0.185 local terms energy: -453.501419 where: bonds (distance) C4'-P energy: -90.351 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -84.326 flat angles P-C4'-P energy: -65.164 tors. eta vs tors. theta energy: -108.334 Dist. restrs. and SS energy: 20.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2107.545788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.545788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.984498 (E_RNA) where: Base-Base interactions energy: -1447.632 where: short stacking energy: -599.951 Base-Backbone interact. energy: -4.128 local terms energy: -661.224157 where: bonds (distance) C4'-P energy: -124.228 bonds (distance) P-C4' energy: -123.690 flat angles C4'-P-C4' energy: -143.406 flat angles P-C4'-P energy: -86.938 tors. eta vs tors. theta energy: -182.962 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2064.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.104965 (E_RNA) where: Base-Base interactions energy: -1420.156 where: short stacking energy: -594.380 Base-Backbone interact. energy: 0.668 local terms energy: -654.616890 where: bonds (distance) C4'-P energy: -117.930 bonds (distance) P-C4' energy: -121.183 flat angles C4'-P-C4' energy: -138.823 flat angles P-C4'-P energy: -81.299 tors. eta vs tors. theta energy: -195.381 Dist. restrs. and SS energy: 10.020 (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: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1983.595603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.595603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.799224 (E_RNA) where: Base-Base interactions energy: -1349.777 where: short stacking energy: -583.132 Base-Backbone interact. energy: -3.008 local terms energy: -639.014536 where: bonds (distance) C4'-P energy: -111.394 bonds (distance) P-C4' energy: -117.774 flat angles C4'-P-C4' energy: -135.646 flat angles P-C4'-P energy: -87.866 tors. eta vs tors. theta energy: -186.335 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1968.310011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.310011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.171655 (E_RNA) where: Base-Base interactions energy: -1345.978 where: short stacking energy: -569.367 Base-Backbone interact. energy: -2.182 local terms energy: -625.012108 where: bonds (distance) C4'-P energy: -105.683 bonds (distance) P-C4' energy: -115.866 flat angles C4'-P-C4' energy: -136.732 flat angles P-C4'-P energy: -88.427 tors. eta vs tors. theta energy: -178.303 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1878.653003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.653003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.234093 (E_RNA) where: Base-Base interactions energy: -1284.629 where: short stacking energy: -535.531 Base-Backbone interact. energy: -2.530 local terms energy: -595.075548 where: bonds (distance) C4'-P energy: -112.958 bonds (distance) P-C4' energy: -106.731 flat angles C4'-P-C4' energy: -135.939 flat angles P-C4'-P energy: -74.158 tors. eta vs tors. theta energy: -165.290 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: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1761.123411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.123411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.860652 (E_RNA) where: Base-Base interactions energy: -1186.373 where: short stacking energy: -498.626 Base-Backbone interact. energy: -4.249 local terms energy: -578.238331 where: bonds (distance) C4'-P energy: -109.329 bonds (distance) P-C4' energy: -99.462 flat angles C4'-P-C4' energy: -130.014 flat angles P-C4'-P energy: -81.147 tors. eta vs tors. theta energy: -158.287 Dist. restrs. and SS energy: 7.737 (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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1645.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.891984 (E_RNA) where: Base-Base interactions energy: -1106.064 where: short stacking energy: -440.927 Base-Backbone interact. energy: 1.412 local terms energy: -544.240638 where: bonds (distance) C4'-P energy: -109.968 bonds (distance) P-C4' energy: -116.287 flat angles C4'-P-C4' energy: -107.614 flat angles P-C4'-P energy: -77.343 tors. eta vs tors. theta energy: -133.028 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1516.577852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.577852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.474147 (E_RNA) where: Base-Base interactions energy: -1019.693 where: short stacking energy: -425.329 Base-Backbone interact. energy: 1.015 local terms energy: -507.796151 where: bonds (distance) C4'-P energy: -97.219 bonds (distance) P-C4' energy: -101.138 flat angles C4'-P-C4' energy: -132.474 flat angles P-C4'-P energy: -54.882 tors. eta vs tors. theta energy: -122.082 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1492.709587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.709587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.741998 (E_RNA) where: Base-Base interactions energy: -1030.069 where: short stacking energy: -427.358 Base-Backbone interact. energy: -0.605 local terms energy: -477.067866 where: bonds (distance) C4'-P energy: -97.930 bonds (distance) P-C4' energy: -89.823 flat angles C4'-P-C4' energy: -114.400 flat angles P-C4'-P energy: -59.479 tors. eta vs tors. theta energy: -115.436 Dist. restrs. and SS energy: 15.032 (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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1317.173144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.173144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.393342 (E_RNA) where: Base-Base interactions energy: -871.411 where: short stacking energy: -368.735 Base-Backbone interact. energy: 5.188 local terms energy: -467.170630 where: bonds (distance) C4'-P energy: -80.345 bonds (distance) P-C4' energy: -101.822 flat angles C4'-P-C4' energy: -114.858 flat angles P-C4'-P energy: -56.631 tors. eta vs tors. theta energy: -113.514 Dist. restrs. and SS energy: 16.220 (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: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2093.992316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.992316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.220754 (E_RNA) where: Base-Base interactions energy: -1423.882 where: short stacking energy: -595.972 Base-Backbone interact. energy: -1.329 local terms energy: -674.009551 where: bonds (distance) C4'-P energy: -129.908 bonds (distance) P-C4' energy: -134.537 flat angles C4'-P-C4' energy: -128.592 flat angles P-C4'-P energy: -96.376 tors. eta vs tors. theta energy: -184.597 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2071.581058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.581058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.506212 (E_RNA) where: Base-Base interactions energy: -1405.690 where: short stacking energy: -589.112 Base-Backbone interact. energy: -2.510 local terms energy: -673.305996 where: bonds (distance) C4'-P energy: -129.240 bonds (distance) P-C4' energy: -123.816 flat angles C4'-P-C4' energy: -131.677 flat angles P-C4'-P energy: -97.191 tors. eta vs tors. theta energy: -191.382 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1989.916705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.916705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.813361 (E_RNA) where: Base-Base interactions energy: -1349.842 where: short stacking energy: -588.708 Base-Backbone interact. energy: -1.804 local terms energy: -641.167394 where: bonds (distance) C4'-P energy: -114.336 bonds (distance) P-C4' energy: -106.294 flat angles C4'-P-C4' energy: -137.068 flat angles P-C4'-P energy: -90.760 tors. eta vs tors. theta energy: -192.709 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1920.371931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.371931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.425166 (E_RNA) where: Base-Base interactions energy: -1302.556 where: short stacking energy: -545.626 Base-Backbone interact. energy: -1.839 local terms energy: -621.030285 where: bonds (distance) C4'-P energy: -117.530 bonds (distance) P-C4' energy: -111.050 flat angles C4'-P-C4' energy: -134.514 flat angles P-C4'-P energy: -82.145 tors. eta vs tors. theta energy: -175.791 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: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1916.562892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.562892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.403748 (E_RNA) where: Base-Base interactions energy: -1312.201 where: short stacking energy: -546.385 Base-Backbone interact. energy: -3.126 local terms energy: -603.076923 where: bonds (distance) C4'-P energy: -96.110 bonds (distance) P-C4' energy: -119.963 flat angles C4'-P-C4' energy: -131.458 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -170.896 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1754.432649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.432649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.021236 (E_RNA) where: Base-Base interactions energy: -1202.259 where: short stacking energy: -511.935 Base-Backbone interact. energy: -1.016 local terms energy: -556.746420 where: bonds (distance) C4'-P energy: -89.191 bonds (distance) P-C4' energy: -114.411 flat angles C4'-P-C4' energy: -123.491 flat angles P-C4'-P energy: -79.872 tors. eta vs tors. theta energy: -149.781 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1641.916191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.916191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.691885 (E_RNA) where: Base-Base interactions energy: -1109.668 where: short stacking energy: -448.813 Base-Backbone interact. energy: -0.903 local terms energy: -534.120928 where: bonds (distance) C4'-P energy: -106.662 bonds (distance) P-C4' energy: -113.391 flat angles C4'-P-C4' energy: -110.946 flat angles P-C4'-P energy: -77.674 tors. eta vs tors. theta energy: -125.447 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1578.042679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.042679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.297266 (E_RNA) where: Base-Base interactions energy: -1052.781 where: short stacking energy: -446.175 Base-Backbone interact. energy: -0.628 local terms energy: -537.888175 where: bonds (distance) C4'-P energy: -94.112 bonds (distance) P-C4' energy: -115.371 flat angles C4'-P-C4' energy: -123.727 flat angles P-C4'-P energy: -68.446 tors. eta vs tors. theta energy: -136.233 Dist. restrs. and SS energy: 13.255 (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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1503.846756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.846756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.226952 (E_RNA) where: Base-Base interactions energy: -1015.848 where: short stacking energy: -424.979 Base-Backbone interact. energy: -1.474 local terms energy: -494.905277 where: bonds (distance) C4'-P energy: -94.935 bonds (distance) P-C4' energy: -92.220 flat angles C4'-P-C4' energy: -102.680 flat angles P-C4'-P energy: -77.735 tors. eta vs tors. theta energy: -127.336 Dist. restrs. and SS energy: 8.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1330.658608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.929290 (E_RNA) where: Base-Base interactions energy: -924.302 where: short stacking energy: -382.451 Base-Backbone interact. energy: 7.765 local terms energy: -437.391787 where: bonds (distance) C4'-P energy: -75.690 bonds (distance) P-C4' energy: -82.054 flat angles C4'-P-C4' energy: -101.564 flat angles P-C4'-P energy: -69.174 tors. eta vs tors. theta energy: -108.909 Dist. restrs. and SS energy: 23.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2121.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.100141 (E_RNA) where: Base-Base interactions energy: -1442.039 where: short stacking energy: -601.036 Base-Backbone interact. energy: -4.486 local terms energy: -680.574650 where: bonds (distance) C4'-P energy: -125.944 bonds (distance) P-C4' energy: -126.298 flat angles C4'-P-C4' energy: -135.751 flat angles P-C4'-P energy: -97.900 tors. eta vs tors. theta energy: -194.680 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: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2062.505171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.505171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.364080 (E_RNA) where: Base-Base interactions energy: -1406.756 where: short stacking energy: -581.929 Base-Backbone interact. energy: -1.411 local terms energy: -662.197794 where: bonds (distance) C4'-P energy: -117.957 bonds (distance) P-C4' energy: -120.406 flat angles C4'-P-C4' energy: -134.959 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -191.373 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2049.114074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.114074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.524782 (E_RNA) where: Base-Base interactions energy: -1400.006 where: short stacking energy: -590.509 Base-Backbone interact. energy: -0.931 local terms energy: -650.588110 where: bonds (distance) C4'-P energy: -123.880 bonds (distance) P-C4' energy: -122.850 flat angles C4'-P-C4' energy: -134.957 flat angles P-C4'-P energy: -84.661 tors. eta vs tors. theta energy: -184.240 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1920.429418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.429418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.950914 (E_RNA) where: Base-Base interactions energy: -1325.407 where: short stacking energy: -543.013 Base-Backbone interact. energy: 3.644 local terms energy: -606.187950 where: bonds (distance) C4'-P energy: -108.158 bonds (distance) P-C4' energy: -128.704 flat angles C4'-P-C4' energy: -127.747 flat angles P-C4'-P energy: -79.863 tors. eta vs tors. theta energy: -161.717 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1888.291069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.291069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.176959 (E_RNA) where: Base-Base interactions energy: -1279.255 where: short stacking energy: -522.223 Base-Backbone interact. energy: -1.164 local terms energy: -610.758098 where: bonds (distance) C4'-P energy: -105.286 bonds (distance) P-C4' energy: -119.758 flat angles C4'-P-C4' energy: -117.998 flat angles P-C4'-P energy: -90.230 tors. eta vs tors. theta energy: -177.487 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: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1813.665811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.665811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.706163 (E_RNA) where: Base-Base interactions energy: -1257.594 where: short stacking energy: -508.205 Base-Backbone interact. energy: -0.763 local terms energy: -562.349540 where: bonds (distance) C4'-P energy: -94.671 bonds (distance) P-C4' energy: -102.368 flat angles C4'-P-C4' energy: -124.795 flat angles P-C4'-P energy: -86.009 tors. eta vs tors. theta energy: -154.507 Dist. restrs. and SS energy: 7.040 (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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1694.139206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.139206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.763131 (E_RNA) where: Base-Base interactions energy: -1172.966 where: short stacking energy: -495.831 Base-Backbone interact. energy: -0.539 local terms energy: -523.257732 where: bonds (distance) C4'-P energy: -94.665 bonds (distance) P-C4' energy: -90.924 flat angles C4'-P-C4' energy: -121.234 flat angles P-C4'-P energy: -69.525 tors. eta vs tors. theta energy: -146.909 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: 41 Temperature: 1.250000 Total energy: -1572.708637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.708637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.701741 (E_RNA) where: Base-Base interactions energy: -1111.190 where: short stacking energy: -447.377 Base-Backbone interact. energy: -2.575 local terms energy: -466.936887 where: bonds (distance) C4'-P energy: -71.391 bonds (distance) P-C4' energy: -91.823 flat angles C4'-P-C4' energy: -112.546 flat angles P-C4'-P energy: -56.452 tors. eta vs tors. theta energy: -134.725 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1519.265945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.265945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.192379 (E_RNA) where: Base-Base interactions energy: -1060.041 where: short stacking energy: -455.553 Base-Backbone interact. energy: -3.983 local terms energy: -466.168222 where: bonds (distance) C4'-P energy: -86.956 bonds (distance) P-C4' energy: -110.099 flat angles C4'-P-C4' energy: -103.901 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -115.086 Dist. restrs. and SS energy: 10.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1448.129851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.129851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.635673 (E_RNA) where: Base-Base interactions energy: -956.795 where: short stacking energy: -412.594 Base-Backbone interact. energy: 2.371 local terms energy: -511.211110 where: bonds (distance) C4'-P energy: -118.382 bonds (distance) P-C4' energy: -108.587 flat angles C4'-P-C4' energy: -100.657 flat angles P-C4'-P energy: -81.813 tors. eta vs tors. theta energy: -101.773 Dist. restrs. and SS energy: 17.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2143.319131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.319131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.147846 (E_RNA) where: Base-Base interactions energy: -1485.459 where: short stacking energy: -601.388 Base-Backbone interact. energy: -0.952 local terms energy: -663.737009 where: bonds (distance) C4'-P energy: -121.077 bonds (distance) P-C4' energy: -127.944 flat angles C4'-P-C4' energy: -135.090 flat angles P-C4'-P energy: -92.243 tors. eta vs tors. theta energy: -187.382 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2078.505167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.505167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.204121 (E_RNA) where: Base-Base interactions energy: -1441.652 where: short stacking energy: -589.324 Base-Backbone interact. energy: -2.380 local terms energy: -644.172211 where: bonds (distance) C4'-P energy: -118.195 bonds (distance) P-C4' energy: -130.681 flat angles C4'-P-C4' energy: -131.883 flat angles P-C4'-P energy: -82.084 tors. eta vs tors. theta energy: -181.329 Dist. restrs. and SS energy: 9.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2043.026702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.026702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.990211 (E_RNA) where: Base-Base interactions energy: -1414.689 where: short stacking energy: -602.434 Base-Backbone interact. energy: -2.160 local terms energy: -629.141209 where: bonds (distance) C4'-P energy: -111.020 bonds (distance) P-C4' energy: -116.402 flat angles C4'-P-C4' energy: -126.143 flat angles P-C4'-P energy: -86.326 tors. eta vs tors. theta energy: -189.250 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1929.174636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.174636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.787466 (E_RNA) where: Base-Base interactions energy: -1314.233 where: short stacking energy: -560.410 Base-Backbone interact. energy: -4.959 local terms energy: -616.594726 where: bonds (distance) C4'-P energy: -113.412 bonds (distance) P-C4' energy: -104.813 flat angles C4'-P-C4' energy: -132.504 flat angles P-C4'-P energy: -93.359 tors. eta vs tors. theta energy: -172.506 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1863.689996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.689996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.663200 (E_RNA) where: Base-Base interactions energy: -1271.229 where: short stacking energy: -517.549 Base-Backbone interact. energy: 0.417 local terms energy: -596.850682 where: bonds (distance) C4'-P energy: -112.341 bonds (distance) P-C4' energy: -122.249 flat angles C4'-P-C4' energy: -114.422 flat angles P-C4'-P energy: -86.318 tors. eta vs tors. theta energy: -161.519 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: 6, replica: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1787.220742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.220742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.366714 (E_RNA) where: Base-Base interactions energy: -1235.710 where: short stacking energy: -517.482 Base-Backbone interact. energy: 0.931 local terms energy: -563.588290 where: bonds (distance) C4'-P energy: -106.944 bonds (distance) P-C4' energy: -105.769 flat angles C4'-P-C4' energy: -116.380 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -157.450 Dist. restrs. and SS energy: 11.146 (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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1667.127051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.127051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.386728 (E_RNA) where: Base-Base interactions energy: -1160.702 where: short stacking energy: -463.709 Base-Backbone interact. energy: 0.466 local terms energy: -514.151248 where: bonds (distance) C4'-P energy: -92.711 bonds (distance) P-C4' energy: -91.588 flat angles C4'-P-C4' energy: -118.417 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -140.952 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1596.293865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.293865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.366309 (E_RNA) where: Base-Base interactions energy: -1086.061 where: short stacking energy: -431.299 Base-Backbone interact. energy: -2.929 local terms energy: -511.375619 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -101.743 flat angles C4'-P-C4' energy: -120.424 flat angles P-C4'-P energy: -81.151 tors. eta vs tors. theta energy: -126.605 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: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1475.475424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.475424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.932286 (E_RNA) where: Base-Base interactions energy: -1037.783 where: short stacking energy: -405.798 Base-Backbone interact. energy: -0.304 local terms energy: -456.845820 where: bonds (distance) C4'-P energy: -82.976 bonds (distance) P-C4' energy: -100.699 flat angles C4'-P-C4' energy: -89.385 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -122.302 Dist. restrs. and SS energy: 19.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1454.140880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.140880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.168094 (E_RNA) where: Base-Base interactions energy: -980.652 where: short stacking energy: -395.722 Base-Backbone interact. energy: -2.323 local terms energy: -480.194057 where: bonds (distance) C4'-P energy: -92.798 bonds (distance) P-C4' energy: -117.936 flat angles C4'-P-C4' energy: -108.250 flat angles P-C4'-P energy: -62.608 tors. eta vs tors. theta energy: -98.602 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2118.603141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.603141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.265025 (E_RNA) where: Base-Base interactions energy: -1474.212 where: short stacking energy: -601.668 Base-Backbone interact. energy: -3.537 local terms energy: -647.515920 where: bonds (distance) C4'-P energy: -113.391 bonds (distance) P-C4' energy: -109.155 flat angles C4'-P-C4' energy: -141.698 flat angles P-C4'-P energy: -94.616 tors. eta vs tors. theta energy: -188.656 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2067.337460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.337460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.056588 (E_RNA) where: Base-Base interactions energy: -1434.648 where: short stacking energy: -576.259 Base-Backbone interact. energy: -2.961 local terms energy: -640.446928 where: bonds (distance) C4'-P energy: -105.694 bonds (distance) P-C4' energy: -125.647 flat angles C4'-P-C4' energy: -140.326 flat angles P-C4'-P energy: -91.462 tors. eta vs tors. theta energy: -177.318 Dist. restrs. and SS energy: 10.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2034.573697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.573697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.328014 (E_RNA) where: Base-Base interactions energy: -1409.412 where: short stacking energy: -587.959 Base-Backbone interact. energy: 0.110 local terms energy: -627.025943 where: bonds (distance) C4'-P energy: -107.098 bonds (distance) P-C4' energy: -107.862 flat angles C4'-P-C4' energy: -132.321 flat angles P-C4'-P energy: -86.334 tors. eta vs tors. theta energy: -193.412 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: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1946.713808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.713808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.088429 (E_RNA) where: Base-Base interactions energy: -1321.967 where: short stacking energy: -560.858 Base-Backbone interact. energy: -2.493 local terms energy: -628.627985 where: bonds (distance) C4'-P energy: -97.538 bonds (distance) P-C4' energy: -126.629 flat angles C4'-P-C4' energy: -136.811 flat angles P-C4'-P energy: -90.190 tors. eta vs tors. theta energy: -177.459 Dist. restrs. and SS energy: 6.375 (S_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: 43 Temperature: 1.100000 Total energy: -1876.460637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.981223 (E_RNA) where: Base-Base interactions energy: -1299.942 where: short stacking energy: -531.813 Base-Backbone interact. energy: -1.366 local terms energy: -577.673536 where: bonds (distance) C4'-P energy: -101.590 bonds (distance) P-C4' energy: -107.715 flat angles C4'-P-C4' energy: -132.549 flat angles P-C4'-P energy: -81.339 tors. eta vs tors. theta energy: -154.481 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: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1754.988867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.988867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.901395 (E_RNA) where: Base-Base interactions energy: -1206.178 where: short stacking energy: -510.424 Base-Backbone interact. energy: -2.764 local terms energy: -550.959692 where: bonds (distance) C4'-P energy: -105.660 bonds (distance) P-C4' energy: -97.003 flat angles C4'-P-C4' energy: -111.437 flat angles P-C4'-P energy: -75.168 tors. eta vs tors. theta energy: -161.691 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: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1701.926258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.926258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.110324 (E_RNA) where: Base-Base interactions energy: -1190.497 where: short stacking energy: -486.334 Base-Backbone interact. energy: 1.837 local terms energy: -515.449407 where: bonds (distance) C4'-P energy: -86.251 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -104.670 flat angles P-C4'-P energy: -62.542 tors. eta vs tors. theta energy: -150.389 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1628.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.976405 (E_RNA) where: Base-Base interactions energy: -1102.461 where: short stacking energy: -457.064 Base-Backbone interact. energy: -3.361 local terms energy: -528.153968 where: bonds (distance) C4'-P energy: -94.638 bonds (distance) P-C4' energy: -110.393 flat angles C4'-P-C4' energy: -108.899 flat angles P-C4'-P energy: -73.847 tors. eta vs tors. theta energy: -140.378 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1458.417368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.417368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.922414 (E_RNA) where: Base-Base interactions energy: -1011.826 where: short stacking energy: -399.391 Base-Backbone interact. energy: 1.454 local terms energy: -461.550093 where: bonds (distance) C4'-P energy: -87.948 bonds (distance) P-C4' energy: -99.790 flat angles C4'-P-C4' energy: -108.911 flat angles P-C4'-P energy: -71.411 tors. eta vs tors. theta energy: -93.490 Dist. restrs. and SS energy: 13.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1429.988118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.988118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.009875 (E_RNA) where: Base-Base interactions energy: -983.410 where: short stacking energy: -409.753 Base-Backbone interact. energy: 4.928 local terms energy: -462.528284 where: bonds (distance) C4'-P energy: -92.630 bonds (distance) P-C4' energy: -107.803 flat angles C4'-P-C4' energy: -97.682 flat angles P-C4'-P energy: -54.796 tors. eta vs tors. theta energy: -109.617 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2153.028260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.028260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.201356 (E_RNA) where: Base-Base interactions energy: -1472.666 where: short stacking energy: -624.399 Base-Backbone interact. energy: -3.784 local terms energy: -682.750776 where: bonds (distance) C4'-P energy: -117.050 bonds (distance) P-C4' energy: -132.575 flat angles C4'-P-C4' energy: -144.791 flat angles P-C4'-P energy: -98.238 tors. eta vs tors. theta energy: -190.098 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2106.381753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.381753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.433653 (E_RNA) where: Base-Base interactions energy: -1470.845 where: short stacking energy: -591.933 Base-Backbone interact. energy: -2.900 local terms energy: -637.688770 where: bonds (distance) C4'-P energy: -102.201 bonds (distance) P-C4' energy: -127.044 flat angles C4'-P-C4' energy: -133.955 flat angles P-C4'-P energy: -90.073 tors. eta vs tors. theta energy: -184.416 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2003.811525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.811525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.689650 (E_RNA) where: Base-Base interactions energy: -1389.353 where: short stacking energy: -580.677 Base-Backbone interact. energy: -1.224 local terms energy: -617.112832 where: bonds (distance) C4'-P energy: -110.639 bonds (distance) P-C4' energy: -115.309 flat angles C4'-P-C4' energy: -129.620 flat angles P-C4'-P energy: -86.137 tors. eta vs tors. theta energy: -175.408 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: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1923.076070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.076070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.003043 (E_RNA) where: Base-Base interactions energy: -1319.495 where: short stacking energy: -547.029 Base-Backbone interact. energy: -2.863 local terms energy: -611.644748 where: bonds (distance) C4'-P energy: -107.929 bonds (distance) P-C4' energy: -114.492 flat angles C4'-P-C4' energy: -130.412 flat angles P-C4'-P energy: -83.580 tors. eta vs tors. theta energy: -175.233 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1895.536714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.536714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.610049 (E_RNA) where: Base-Base interactions energy: -1287.810 where: short stacking energy: -560.081 Base-Backbone interact. energy: -2.093 local terms energy: -608.706511 where: bonds (distance) C4'-P energy: -99.290 bonds (distance) P-C4' energy: -114.333 flat angles C4'-P-C4' energy: -128.480 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: -178.508 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: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1761.273516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.273516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.566609 (E_RNA) where: Base-Base interactions energy: -1191.471 where: short stacking energy: -505.293 Base-Backbone interact. energy: 2.000 local terms energy: -584.094913 where: bonds (distance) C4'-P energy: -114.432 bonds (distance) P-C4' energy: -107.619 flat angles C4'-P-C4' energy: -115.713 flat angles P-C4'-P energy: -92.431 tors. eta vs tors. theta energy: -153.900 Dist. restrs. and SS energy: 12.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1694.193435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.193435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.783654 (E_RNA) where: Base-Base interactions energy: -1174.329 where: short stacking energy: -497.809 Base-Backbone interact. energy: -2.529 local terms energy: -529.925000 where: bonds (distance) C4'-P energy: -104.817 bonds (distance) P-C4' energy: -95.356 flat angles C4'-P-C4' energy: -123.246 flat angles P-C4'-P energy: -62.769 tors. eta vs tors. theta energy: -143.736 Dist. restrs. and SS energy: 12.590 (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: 44 Temperature: 1.250000 Total energy: -1644.217143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.217143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.400611 (E_RNA) where: Base-Base interactions energy: -1123.464 where: short stacking energy: -478.125 Base-Backbone interact. energy: 0.035 local terms energy: -523.972093 where: bonds (distance) C4'-P energy: -99.213 bonds (distance) P-C4' energy: -96.782 flat angles C4'-P-C4' energy: -107.164 flat angles P-C4'-P energy: -73.437 tors. eta vs tors. theta energy: -147.375 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1460.765265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.765265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.193103 (E_RNA) where: Base-Base interactions energy: -981.695 where: short stacking energy: -392.599 Base-Backbone interact. energy: -4.762 local terms energy: -484.736276 where: bonds (distance) C4'-P energy: -100.708 bonds (distance) P-C4' energy: -94.261 flat angles C4'-P-C4' energy: -98.006 flat angles P-C4'-P energy: -73.245 tors. eta vs tors. theta energy: -118.517 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1399.160238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.160238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.663853 (E_RNA) where: Base-Base interactions energy: -930.097 where: short stacking energy: -372.330 Base-Backbone interact. energy: -1.373 local terms energy: -483.194028 where: bonds (distance) C4'-P energy: -100.813 bonds (distance) P-C4' energy: -87.400 flat angles C4'-P-C4' energy: -107.062 flat angles P-C4'-P energy: -67.082 tors. eta vs tors. theta energy: -120.837 Dist. restrs. and SS energy: 15.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2098.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.548682 (E_RNA) where: Base-Base interactions energy: -1450.702 where: short stacking energy: -608.109 Base-Backbone interact. energy: -3.515 local terms energy: -651.331582 where: bonds (distance) C4'-P energy: -115.273 bonds (distance) P-C4' energy: -121.664 flat angles C4'-P-C4' energy: -137.173 flat angles P-C4'-P energy: -92.149 tors. eta vs tors. theta energy: -185.073 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2092.714809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.714809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.945265 (E_RNA) where: Base-Base interactions energy: -1448.955 where: short stacking energy: -588.978 Base-Backbone interact. energy: 1.448 local terms energy: -653.437395 where: bonds (distance) C4'-P energy: -119.241 bonds (distance) P-C4' energy: -123.152 flat angles C4'-P-C4' energy: -132.119 flat angles P-C4'-P energy: -87.388 tors. eta vs tors. theta energy: -191.537 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2027.335254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.335254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.771251 (E_RNA) where: Base-Base interactions energy: -1396.669 where: short stacking energy: -606.764 Base-Backbone interact. energy: -1.955 local terms energy: -633.147080 where: bonds (distance) C4'-P energy: -111.504 bonds (distance) P-C4' energy: -115.495 flat angles C4'-P-C4' energy: -128.351 flat angles P-C4'-P energy: -89.239 tors. eta vs tors. theta energy: -188.559 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1863.234313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.234313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.597922 (E_RNA) where: Base-Base interactions energy: -1267.994 where: short stacking energy: -535.280 Base-Backbone interact. energy: -2.382 local terms energy: -598.222482 where: bonds (distance) C4'-P energy: -112.162 bonds (distance) P-C4' energy: -107.943 flat angles C4'-P-C4' energy: -133.624 flat angles P-C4'-P energy: -73.350 tors. eta vs tors. theta energy: -171.144 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: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1843.393657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.393657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.653317 (E_RNA) where: Base-Base interactions energy: -1258.390 where: short stacking energy: -517.436 Base-Backbone interact. energy: -3.202 local terms energy: -584.060685 where: bonds (distance) C4'-P energy: -104.933 bonds (distance) P-C4' energy: -117.803 flat angles C4'-P-C4' energy: -120.155 flat angles P-C4'-P energy: -78.617 tors. eta vs tors. theta energy: -162.553 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1716.779737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.779737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.214635 (E_RNA) where: Base-Base interactions energy: -1171.695 where: short stacking energy: -479.254 Base-Backbone interact. energy: -2.046 local terms energy: -551.473677 where: bonds (distance) C4'-P energy: -97.063 bonds (distance) P-C4' energy: -118.748 flat angles C4'-P-C4' energy: -125.213 flat angles P-C4'-P energy: -68.270 tors. eta vs tors. theta energy: -142.179 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1691.683009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.683009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.373513 (E_RNA) where: Base-Base interactions energy: -1155.621 where: short stacking energy: -483.075 Base-Backbone interact. energy: 0.925 local terms energy: -545.677406 where: bonds (distance) C4'-P energy: -99.573 bonds (distance) P-C4' energy: -96.166 flat angles C4'-P-C4' energy: -117.615 flat angles P-C4'-P energy: -72.613 tors. eta vs tors. theta energy: -159.710 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1615.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.694156 (E_RNA) where: Base-Base interactions energy: -1082.342 where: short stacking energy: -465.502 Base-Backbone interact. energy: -1.200 local terms energy: -536.152171 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -108.989 flat angles C4'-P-C4' energy: -108.969 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -141.976 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1560.266489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.266489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.784359 (E_RNA) where: Base-Base interactions energy: -1053.972 where: short stacking energy: -436.125 Base-Backbone interact. energy: 1.768 local terms energy: -521.580621 where: bonds (distance) C4'-P energy: -96.997 bonds (distance) P-C4' energy: -95.021 flat angles C4'-P-C4' energy: -117.966 flat angles P-C4'-P energy: -68.083 tors. eta vs tors. theta energy: -143.514 Dist. restrs. and SS energy: 13.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1400.990929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.990929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.389915 (E_RNA) where: Base-Base interactions energy: -982.713 where: short stacking energy: -391.791 Base-Backbone interact. energy: 8.245 local terms energy: -441.922232 where: bonds (distance) C4'-P energy: -76.022 bonds (distance) P-C4' energy: -103.554 flat angles C4'-P-C4' energy: -103.603 flat angles P-C4'-P energy: -63.775 tors. eta vs tors. theta energy: -94.967 Dist. restrs. and SS energy: 15.399 (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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2090.010044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.010044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.586555 (E_RNA) where: Base-Base interactions energy: -1427.823 where: short stacking energy: -601.968 Base-Backbone interact. energy: -2.396 local terms energy: -666.368210 where: bonds (distance) C4'-P energy: -117.773 bonds (distance) P-C4' energy: -125.070 flat angles C4'-P-C4' energy: -127.201 flat angles P-C4'-P energy: -95.627 tors. eta vs tors. theta energy: -200.697 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2044.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.658496 (E_RNA) where: Base-Base interactions energy: -1376.608 where: short stacking energy: -578.552 Base-Backbone interact. energy: -0.364 local terms energy: -673.686467 where: bonds (distance) C4'-P energy: -122.100 bonds (distance) P-C4' energy: -135.306 flat angles C4'-P-C4' energy: -129.667 flat angles P-C4'-P energy: -94.879 tors. eta vs tors. theta energy: -191.735 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2012.353466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.353466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.237453 (E_RNA) where: Base-Base interactions energy: -1369.835 where: short stacking energy: -571.511 Base-Backbone interact. energy: -0.562 local terms energy: -643.839980 where: bonds (distance) C4'-P energy: -116.927 bonds (distance) P-C4' energy: -118.054 flat angles C4'-P-C4' energy: -144.506 flat angles P-C4'-P energy: -81.538 tors. eta vs tors. theta energy: -182.816 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1878.328755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.328755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.086280 (E_RNA) where: Base-Base interactions energy: -1280.945 where: short stacking energy: -522.384 Base-Backbone interact. energy: 0.143 local terms energy: -603.284288 where: bonds (distance) C4'-P energy: -104.742 bonds (distance) P-C4' energy: -108.958 flat angles C4'-P-C4' energy: -133.505 flat angles P-C4'-P energy: -85.829 tors. eta vs tors. theta energy: -170.251 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1820.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.974115 (E_RNA) where: Base-Base interactions energy: -1237.935 where: short stacking energy: -512.788 Base-Backbone interact. energy: 0.272 local terms energy: -586.310620 where: bonds (distance) C4'-P energy: -117.095 bonds (distance) P-C4' energy: -108.396 flat angles C4'-P-C4' energy: -113.715 flat angles P-C4'-P energy: -85.103 tors. eta vs tors. theta energy: -162.001 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1744.171385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.171385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.388307 (E_RNA) where: Base-Base interactions energy: -1182.199 where: short stacking energy: -502.314 Base-Backbone interact. energy: -0.933 local terms energy: -566.256929 where: bonds (distance) C4'-P energy: -108.659 bonds (distance) P-C4' energy: -114.169 flat angles C4'-P-C4' energy: -120.358 flat angles P-C4'-P energy: -73.424 tors. eta vs tors. theta energy: -149.647 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1720.113926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.113926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.672250 (E_RNA) where: Base-Base interactions energy: -1150.520 where: short stacking energy: -478.300 Base-Backbone interact. energy: -1.593 local terms energy: -575.559805 where: bonds (distance) C4'-P energy: -114.941 bonds (distance) P-C4' energy: -116.160 flat angles C4'-P-C4' energy: -120.756 flat angles P-C4'-P energy: -77.496 tors. eta vs tors. theta energy: -146.208 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1659.409283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.409283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.533728 (E_RNA) where: Base-Base interactions energy: -1106.757 where: short stacking energy: -459.591 Base-Backbone interact. energy: -1.438 local terms energy: -556.338085 where: bonds (distance) C4'-P energy: -109.910 bonds (distance) P-C4' energy: -102.452 flat angles C4'-P-C4' energy: -124.228 flat angles P-C4'-P energy: -80.568 tors. eta vs tors. theta energy: -139.180 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1496.426594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.426594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.158558 (E_RNA) where: Base-Base interactions energy: -1050.291 where: short stacking energy: -437.330 Base-Backbone interact. energy: -0.615 local terms energy: -466.252729 where: bonds (distance) C4'-P energy: -89.502 bonds (distance) P-C4' energy: -98.445 flat angles C4'-P-C4' energy: -99.028 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -127.299 Dist. restrs. and SS energy: 20.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1425.104615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.104615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.077410 (E_RNA) where: Base-Base interactions energy: -963.541 where: short stacking energy: -396.617 Base-Backbone interact. energy: 0.994 local terms energy: -470.530242 where: bonds (distance) C4'-P energy: -100.086 bonds (distance) P-C4' energy: -88.615 flat angles C4'-P-C4' energy: -98.975 flat angles P-C4'-P energy: -72.996 tors. eta vs tors. theta energy: -109.860 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2139.444506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.444506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.133318 (E_RNA) where: Base-Base interactions energy: -1459.324 where: short stacking energy: -608.111 Base-Backbone interact. energy: -4.426 local terms energy: -682.383272 where: bonds (distance) C4'-P energy: -117.595 bonds (distance) P-C4' energy: -134.443 flat angles C4'-P-C4' energy: -137.793 flat angles P-C4'-P energy: -102.870 tors. eta vs tors. theta energy: -189.682 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2060.642957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.642957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.780160 (E_RNA) where: Base-Base interactions energy: -1414.416 where: short stacking energy: -585.451 Base-Backbone interact. energy: -2.113 local terms energy: -649.251491 where: bonds (distance) C4'-P energy: -110.881 bonds (distance) P-C4' energy: -124.759 flat angles C4'-P-C4' energy: -141.425 flat angles P-C4'-P energy: -86.368 tors. eta vs tors. theta energy: -185.818 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2022.937186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.937186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.702527 (E_RNA) where: Base-Base interactions energy: -1379.919 where: short stacking energy: -570.988 Base-Backbone interact. energy: 1.359 local terms energy: -648.142272 where: bonds (distance) C4'-P energy: -125.743 bonds (distance) P-C4' energy: -122.200 flat angles C4'-P-C4' energy: -138.188 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -176.078 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: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1967.041684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.041684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.578710 (E_RNA) where: Base-Base interactions energy: -1356.508 where: short stacking energy: -551.535 Base-Backbone interact. energy: -0.974 local terms energy: -613.096291 where: bonds (distance) C4'-P energy: -110.512 bonds (distance) P-C4' energy: -128.068 flat angles C4'-P-C4' energy: -117.431 flat angles P-C4'-P energy: -94.935 tors. eta vs tors. theta energy: -162.149 Dist. restrs. and SS energy: 3.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1826.554649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.554649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.365404 (E_RNA) where: Base-Base interactions energy: -1249.152 where: short stacking energy: -515.033 Base-Backbone interact. energy: 1.039 local terms energy: -584.252229 where: bonds (distance) C4'-P energy: -112.840 bonds (distance) P-C4' energy: -106.349 flat angles C4'-P-C4' energy: -126.740 flat angles P-C4'-P energy: -81.102 tors. eta vs tors. theta energy: -157.221 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1756.567051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.567051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.911268 (E_RNA) where: Base-Base interactions energy: -1196.329 where: short stacking energy: -497.350 Base-Backbone interact. energy: 0.961 local terms energy: -567.543022 where: bonds (distance) C4'-P energy: -96.624 bonds (distance) P-C4' energy: -105.231 flat angles C4'-P-C4' energy: -128.390 flat angles P-C4'-P energy: -82.554 tors. eta vs tors. theta energy: -154.745 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1705.275724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.275724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.988330 (E_RNA) where: Base-Base interactions energy: -1145.183 where: short stacking energy: -472.763 Base-Backbone interact. energy: 0.368 local terms energy: -564.173738 where: bonds (distance) C4'-P energy: -100.224 bonds (distance) P-C4' energy: -120.144 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -84.449 tors. eta vs tors. theta energy: -143.981 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1619.026333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.026333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.051911 (E_RNA) where: Base-Base interactions energy: -1102.771 where: short stacking energy: -458.655 Base-Backbone interact. energy: -3.004 local terms energy: -519.276729 where: bonds (distance) C4'-P energy: -94.375 bonds (distance) P-C4' energy: -86.797 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -77.517 tors. eta vs tors. theta energy: -134.439 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1483.125406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.125406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.997108 (E_RNA) where: Base-Base interactions energy: -1043.427 where: short stacking energy: -436.671 Base-Backbone interact. energy: 3.272 local terms energy: -453.842114 where: bonds (distance) C4'-P energy: -84.094 bonds (distance) P-C4' energy: -95.676 flat angles C4'-P-C4' energy: -87.406 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -127.095 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1402.479639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.479639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.903544 (E_RNA) where: Base-Base interactions energy: -957.850 where: short stacking energy: -391.390 Base-Backbone interact. energy: -2.496 local terms energy: -457.556941 where: bonds (distance) C4'-P energy: -91.608 bonds (distance) P-C4' energy: -93.319 flat angles C4'-P-C4' energy: -103.901 flat angles P-C4'-P energy: -66.178 tors. eta vs tors. theta energy: -102.551 Dist. restrs. and SS energy: 15.424 (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: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2152.908639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.908639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.281474 (E_RNA) where: Base-Base interactions energy: -1480.355 where: short stacking energy: -609.860 Base-Backbone interact. energy: -3.362 local terms energy: -678.564319 where: bonds (distance) C4'-P energy: -132.155 bonds (distance) P-C4' energy: -125.840 flat angles C4'-P-C4' energy: -139.833 flat angles P-C4'-P energy: -87.631 tors. eta vs tors. theta energy: -193.105 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2029.788930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.788930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.473439 (E_RNA) where: Base-Base interactions energy: -1391.201 where: short stacking energy: -573.486 Base-Backbone interact. energy: 1.613 local terms energy: -645.886037 where: bonds (distance) C4'-P energy: -122.957 bonds (distance) P-C4' energy: -122.599 flat angles C4'-P-C4' energy: -139.882 flat angles P-C4'-P energy: -87.918 tors. eta vs tors. theta energy: -172.529 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2021.028466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.028466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.669781 (E_RNA) where: Base-Base interactions energy: -1392.943 where: short stacking energy: -586.724 Base-Backbone interact. energy: -2.706 local terms energy: -629.020363 where: bonds (distance) C4'-P energy: -110.821 bonds (distance) P-C4' energy: -106.735 flat angles C4'-P-C4' energy: -140.604 flat angles P-C4'-P energy: -84.842 tors. eta vs tors. theta energy: -186.018 Dist. restrs. and SS energy: 3.641 (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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1985.630099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.630099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.697535 (E_RNA) where: Base-Base interactions energy: -1396.992 where: short stacking energy: -576.025 Base-Backbone interact. energy: -3.481 local terms energy: -587.225309 where: bonds (distance) C4'-P energy: -115.864 bonds (distance) P-C4' energy: -99.959 flat angles C4'-P-C4' energy: -124.070 flat angles P-C4'-P energy: -75.346 tors. eta vs tors. theta energy: -171.985 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1784.715773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.715773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.581610 (E_RNA) where: Base-Base interactions energy: -1223.624 where: short stacking energy: -487.172 Base-Backbone interact. energy: -0.273 local terms energy: -566.684336 where: bonds (distance) C4'-P energy: -91.046 bonds (distance) P-C4' energy: -120.038 flat angles C4'-P-C4' energy: -120.614 flat angles P-C4'-P energy: -82.878 tors. eta vs tors. theta energy: -152.109 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1753.682112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.682112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.187498 (E_RNA) where: Base-Base interactions energy: -1177.941 where: short stacking energy: -486.429 Base-Backbone interact. energy: -2.517 local terms energy: -576.729157 where: bonds (distance) C4'-P energy: -101.911 bonds (distance) P-C4' energy: -114.957 flat angles C4'-P-C4' energy: -125.227 flat angles P-C4'-P energy: -75.294 tors. eta vs tors. theta energy: -159.340 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1687.554188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.554188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.916283 (E_RNA) where: Base-Base interactions energy: -1142.302 where: short stacking energy: -468.792 Base-Backbone interact. energy: -0.241 local terms energy: -555.373060 where: bonds (distance) C4'-P energy: -116.972 bonds (distance) P-C4' energy: -109.128 flat angles C4'-P-C4' energy: -113.181 flat angles P-C4'-P energy: -74.582 tors. eta vs tors. theta energy: -141.510 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1607.000580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.000580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.090679 (E_RNA) where: Base-Base interactions energy: -1093.357 where: short stacking energy: -463.615 Base-Backbone interact. energy: -1.629 local terms energy: -515.105381 where: bonds (distance) C4'-P energy: -89.871 bonds (distance) P-C4' energy: -99.637 flat angles C4'-P-C4' energy: -124.184 flat angles P-C4'-P energy: -79.967 tors. eta vs tors. theta energy: -121.446 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1481.238484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.238484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.850341 (E_RNA) where: Base-Base interactions energy: -1022.095 where: short stacking energy: -436.309 Base-Backbone interact. energy: -3.179 local terms energy: -468.576064 where: bonds (distance) C4'-P energy: -86.247 bonds (distance) P-C4' energy: -87.242 flat angles C4'-P-C4' energy: -116.231 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -115.467 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1408.776413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.776413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.606974 (E_RNA) where: Base-Base interactions energy: -970.282 where: short stacking energy: -381.286 Base-Backbone interact. energy: 8.714 local terms energy: -459.039255 where: bonds (distance) C4'-P energy: -81.093 bonds (distance) P-C4' energy: -93.259 flat angles C4'-P-C4' energy: -107.487 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -118.350 Dist. restrs. and SS energy: 11.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2142.156285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.156285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.306467 (E_RNA) where: Base-Base interactions energy: -1451.990 where: short stacking energy: -592.752 Base-Backbone interact. energy: -0.953 local terms energy: -695.363296 where: bonds (distance) C4'-P energy: -127.815 bonds (distance) P-C4' energy: -144.074 flat angles C4'-P-C4' energy: -139.824 flat angles P-C4'-P energy: -93.195 tors. eta vs tors. theta energy: -190.455 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2046.849790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.849790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.259185 (E_RNA) where: Base-Base interactions energy: -1379.133 where: short stacking energy: -595.946 Base-Backbone interact. energy: -4.788 local terms energy: -669.338187 where: bonds (distance) C4'-P energy: -124.486 bonds (distance) P-C4' energy: -128.346 flat angles C4'-P-C4' energy: -140.218 flat angles P-C4'-P energy: -92.136 tors. eta vs tors. theta energy: -184.152 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2035.953875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.953875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.123184 (E_RNA) where: Base-Base interactions energy: -1393.542 where: short stacking energy: -562.179 Base-Backbone interact. energy: -1.380 local terms energy: -643.201162 where: bonds (distance) C4'-P energy: -118.993 bonds (distance) P-C4' energy: -118.609 flat angles C4'-P-C4' energy: -134.413 flat angles P-C4'-P energy: -87.606 tors. eta vs tors. theta energy: -183.580 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: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1982.983157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.983157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.336852 (E_RNA) where: Base-Base interactions energy: -1368.909 where: short stacking energy: -577.770 Base-Backbone interact. energy: -2.303 local terms energy: -614.124896 where: bonds (distance) C4'-P energy: -99.056 bonds (distance) P-C4' energy: -114.894 flat angles C4'-P-C4' energy: -134.560 flat angles P-C4'-P energy: -82.367 tors. eta vs tors. theta energy: -183.248 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1781.840844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.840844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.724837 (E_RNA) where: Base-Base interactions energy: -1198.931 where: short stacking energy: -521.310 Base-Backbone interact. energy: -0.645 local terms energy: -590.149019 where: bonds (distance) C4'-P energy: -112.524 bonds (distance) P-C4' energy: -110.762 flat angles C4'-P-C4' energy: -121.195 flat angles P-C4'-P energy: -81.538 tors. eta vs tors. theta energy: -164.130 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1683.053156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.053156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.933301 (E_RNA) where: Base-Base interactions energy: -1119.355 where: short stacking energy: -485.077 Base-Backbone interact. energy: 0.147 local terms energy: -572.725135 where: bonds (distance) C4'-P energy: -91.721 bonds (distance) P-C4' energy: -120.489 flat angles C4'-P-C4' energy: -110.050 flat angles P-C4'-P energy: -96.275 tors. eta vs tors. theta energy: -154.191 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1713.163848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.163848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.945574 (E_RNA) where: Base-Base interactions energy: -1170.155 where: short stacking energy: -492.287 Base-Backbone interact. energy: -1.127 local terms energy: -554.663675 where: bonds (distance) C4'-P energy: -102.540 bonds (distance) P-C4' energy: -111.552 flat angles C4'-P-C4' energy: -113.044 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -160.214 Dist. restrs. and SS energy: 12.782 (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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1544.053214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.053214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.144860 (E_RNA) where: Base-Base interactions energy: -1063.706 where: short stacking energy: -437.538 Base-Backbone interact. energy: -5.275 local terms energy: -490.164356 where: bonds (distance) C4'-P energy: -112.761 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -105.392 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -134.354 Dist. restrs. and SS energy: 15.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1568.614705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.614705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.616983 (E_RNA) where: Base-Base interactions energy: -1093.387 where: short stacking energy: -454.717 Base-Backbone interact. energy: -1.350 local terms energy: -477.879450 where: bonds (distance) C4'-P energy: -77.584 bonds (distance) P-C4' energy: -78.784 flat angles C4'-P-C4' energy: -118.236 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -129.361 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1420.874700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.874700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.240634 (E_RNA) where: Base-Base interactions energy: -957.323 where: short stacking energy: -389.281 Base-Backbone interact. energy: 0.110 local terms energy: -479.027563 where: bonds (distance) C4'-P energy: -94.102 bonds (distance) P-C4' energy: -105.108 flat angles C4'-P-C4' energy: -95.662 flat angles P-C4'-P energy: -69.879 tors. eta vs tors. theta energy: -114.276 Dist. restrs. and SS energy: 15.366 (S_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: 50 Temperature: 0.900000 Total energy: -2137.994978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.994978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.661436 (E_RNA) where: Base-Base interactions energy: -1446.002 where: short stacking energy: -618.006 Base-Backbone interact. energy: -2.182 local terms energy: -696.477808 where: bonds (distance) C4'-P energy: -128.889 bonds (distance) P-C4' energy: -118.561 flat angles C4'-P-C4' energy: -148.699 flat angles P-C4'-P energy: -91.668 tors. eta vs tors. theta energy: -208.662 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2089.734518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.734518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.510214 (E_RNA) where: Base-Base interactions energy: -1402.013 where: short stacking energy: -589.129 Base-Backbone interact. energy: 0.206 local terms energy: -692.703554 where: bonds (distance) C4'-P energy: -131.966 bonds (distance) P-C4' energy: -135.124 flat angles C4'-P-C4' energy: -142.292 flat angles P-C4'-P energy: -94.068 tors. eta vs tors. theta energy: -189.254 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2036.398836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.398836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.751997 (E_RNA) where: Base-Base interactions energy: -1396.926 where: short stacking energy: -580.517 Base-Backbone interact. energy: -4.565 local terms energy: -637.260864 where: bonds (distance) C4'-P energy: -117.081 bonds (distance) P-C4' energy: -120.395 flat angles C4'-P-C4' energy: -130.571 flat angles P-C4'-P energy: -93.129 tors. eta vs tors. theta energy: -176.084 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: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2001.119960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.119960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.950450 (E_RNA) where: Base-Base interactions energy: -1386.610 where: short stacking energy: -584.996 Base-Backbone interact. energy: 0.131 local terms energy: -619.471505 where: bonds (distance) C4'-P energy: -107.580 bonds (distance) P-C4' energy: -109.602 flat angles C4'-P-C4' energy: -141.022 flat angles P-C4'-P energy: -74.915 tors. eta vs tors. theta energy: -186.352 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1860.594401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.594401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.096416 (E_RNA) where: Base-Base interactions energy: -1292.590 where: short stacking energy: -531.344 Base-Backbone interact. energy: -4.549 local terms energy: -573.957541 where: bonds (distance) C4'-P energy: -97.593 bonds (distance) P-C4' energy: -111.746 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -167.646 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1709.884630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.884630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.406925 (E_RNA) where: Base-Base interactions energy: -1154.171 where: short stacking energy: -502.674 Base-Backbone interact. energy: -2.315 local terms energy: -558.920977 where: bonds (distance) C4'-P energy: -95.609 bonds (distance) P-C4' energy: -104.462 flat angles C4'-P-C4' energy: -133.019 flat angles P-C4'-P energy: -74.898 tors. eta vs tors. theta energy: -150.933 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1662.665164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.665164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.327097 (E_RNA) where: Base-Base interactions energy: -1128.920 where: short stacking energy: -467.793 Base-Backbone interact. energy: 0.158 local terms energy: -544.565203 where: bonds (distance) C4'-P energy: -111.688 bonds (distance) P-C4' energy: -105.896 flat angles C4'-P-C4' energy: -109.585 flat angles P-C4'-P energy: -74.889 tors. eta vs tors. theta energy: -142.507 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1666.719070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.719070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.295443 (E_RNA) where: Base-Base interactions energy: -1125.515 where: short stacking energy: -472.197 Base-Backbone interact. energy: 0.039 local terms energy: -549.819074 where: bonds (distance) C4'-P energy: -100.925 bonds (distance) P-C4' energy: -117.026 flat angles C4'-P-C4' energy: -105.550 flat angles P-C4'-P energy: -80.662 tors. eta vs tors. theta energy: -145.656 Dist. restrs. and SS energy: 8.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1537.148910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.148910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.145898 (E_RNA) where: Base-Base interactions energy: -1045.243 where: short stacking energy: -416.888 Base-Backbone interact. energy: 0.181 local terms energy: -499.083893 where: bonds (distance) C4'-P energy: -89.146 bonds (distance) P-C4' energy: -102.880 flat angles C4'-P-C4' energy: -120.090 flat angles P-C4'-P energy: -68.767 tors. eta vs tors. theta energy: -118.200 Dist. restrs. and SS energy: 6.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1427.719257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.719257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.506504 (E_RNA) where: Base-Base interactions energy: -950.642 where: short stacking energy: -382.208 Base-Backbone interact. energy: 8.077 local terms energy: -498.941477 where: bonds (distance) C4'-P energy: -94.598 bonds (distance) P-C4' energy: -89.881 flat angles C4'-P-C4' energy: -117.216 flat angles P-C4'-P energy: -80.432 tors. eta vs tors. theta energy: -116.814 Dist. restrs. and SS energy: 13.787 (S_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: 51 Temperature: 0.900000 Total energy: -2122.026664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.026664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.506168 (E_RNA) where: Base-Base interactions energy: -1451.860 where: short stacking energy: -588.384 Base-Backbone interact. energy: -2.122 local terms energy: -675.524209 where: bonds (distance) C4'-P energy: -132.158 bonds (distance) P-C4' energy: -123.653 flat angles C4'-P-C4' energy: -129.219 flat angles P-C4'-P energy: -97.308 tors. eta vs tors. theta energy: -193.186 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2081.097153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.097153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.230438 (E_RNA) where: Base-Base interactions energy: -1440.837 where: short stacking energy: -594.991 Base-Backbone interact. energy: -3.382 local terms energy: -642.011062 where: bonds (distance) C4'-P energy: -114.375 bonds (distance) P-C4' energy: -114.608 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -87.169 tors. eta vs tors. theta energy: -184.877 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: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2011.320705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.320705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.624746 (E_RNA) where: Base-Base interactions energy: -1353.542 where: short stacking energy: -567.373 Base-Backbone interact. energy: -1.779 local terms energy: -658.303268 where: bonds (distance) C4'-P energy: -128.702 bonds (distance) P-C4' energy: -125.394 flat angles C4'-P-C4' energy: -138.767 flat angles P-C4'-P energy: -84.428 tors. eta vs tors. theta energy: -181.012 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1988.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.769399 (E_RNA) where: Base-Base interactions energy: -1354.454 where: short stacking energy: -572.167 Base-Backbone interact. energy: -1.360 local terms energy: -635.955989 where: bonds (distance) C4'-P energy: -106.465 bonds (distance) P-C4' energy: -125.233 flat angles C4'-P-C4' energy: -132.117 flat angles P-C4'-P energy: -83.535 tors. eta vs tors. theta energy: -188.605 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1847.872771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.872771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.007651 (E_RNA) where: Base-Base interactions energy: -1258.267 where: short stacking energy: -508.219 Base-Backbone interact. energy: 2.134 local terms energy: -596.874556 where: bonds (distance) C4'-P energy: -112.539 bonds (distance) P-C4' energy: -98.775 flat angles C4'-P-C4' energy: -132.836 flat angles P-C4'-P energy: -92.074 tors. eta vs tors. theta energy: -160.650 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1695.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.485210 (E_RNA) where: Base-Base interactions energy: -1167.060 where: short stacking energy: -477.376 Base-Backbone interact. energy: -3.927 local terms energy: -539.498321 where: bonds (distance) C4'-P energy: -93.253 bonds (distance) P-C4' energy: -119.340 flat angles C4'-P-C4' energy: -122.567 flat angles P-C4'-P energy: -75.911 tors. eta vs tors. theta energy: -128.428 Dist. restrs. and SS energy: 15.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1711.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.015185 (E_RNA) where: Base-Base interactions energy: -1162.956 where: short stacking energy: -484.301 Base-Backbone interact. energy: 1.804 local terms energy: -560.863318 where: bonds (distance) C4'-P energy: -99.255 bonds (distance) P-C4' energy: -103.650 flat angles C4'-P-C4' energy: -117.221 flat angles P-C4'-P energy: -89.371 tors. eta vs tors. theta energy: -151.366 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1624.379979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.379979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.620658 (E_RNA) where: Base-Base interactions energy: -1124.583 where: short stacking energy: -480.049 Base-Backbone interact. energy: 0.058 local terms energy: -508.095771 where: bonds (distance) C4'-P energy: -95.130 bonds (distance) P-C4' energy: -101.086 flat angles C4'-P-C4' energy: -106.061 flat angles P-C4'-P energy: -52.573 tors. eta vs tors. theta energy: -153.245 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1502.926845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.926845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.811301 (E_RNA) where: Base-Base interactions energy: -1002.559 where: short stacking energy: -410.416 Base-Backbone interact. energy: -1.182 local terms energy: -505.069782 where: bonds (distance) C4'-P energy: -109.617 bonds (distance) P-C4' energy: -101.907 flat angles C4'-P-C4' energy: -120.189 flat angles P-C4'-P energy: -60.776 tors. eta vs tors. theta energy: -112.582 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1396.937097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.937097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.647139 (E_RNA) where: Base-Base interactions energy: -957.062 where: short stacking energy: -381.649 Base-Backbone interact. energy: 2.768 local terms energy: -451.353768 where: bonds (distance) C4'-P energy: -86.391 bonds (distance) P-C4' energy: -81.473 flat angles C4'-P-C4' energy: -105.467 flat angles P-C4'-P energy: -61.395 tors. eta vs tors. theta energy: -116.628 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2121.655635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.655635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.418044 (E_RNA) where: Base-Base interactions energy: -1443.441 where: short stacking energy: -608.373 Base-Backbone interact. energy: -3.804 local terms energy: -682.172774 where: bonds (distance) C4'-P energy: -123.396 bonds (distance) P-C4' energy: -121.374 flat angles C4'-P-C4' energy: -148.826 flat angles P-C4'-P energy: -92.750 tors. eta vs tors. theta energy: -195.827 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2017.694834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.694834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.444764 (E_RNA) where: Base-Base interactions energy: -1380.306 where: short stacking energy: -566.648 Base-Backbone interact. energy: -1.099 local terms energy: -642.039764 where: bonds (distance) C4'-P energy: -130.131 bonds (distance) P-C4' energy: -117.163 flat angles C4'-P-C4' energy: -132.446 flat angles P-C4'-P energy: -87.905 tors. eta vs tors. theta energy: -174.395 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2013.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.381463 (E_RNA) where: Base-Base interactions energy: -1358.060 where: short stacking energy: -585.435 Base-Backbone interact. energy: 0.207 local terms energy: -658.528456 where: bonds (distance) C4'-P energy: -116.290 bonds (distance) P-C4' energy: -123.667 flat angles C4'-P-C4' energy: -141.102 flat angles P-C4'-P energy: -97.017 tors. eta vs tors. theta energy: -180.453 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1978.699371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.699371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.742426 (E_RNA) where: Base-Base interactions energy: -1347.115 where: short stacking energy: -551.814 Base-Backbone interact. energy: -1.474 local terms energy: -633.153646 where: bonds (distance) C4'-P energy: -107.464 bonds (distance) P-C4' energy: -115.837 flat angles C4'-P-C4' energy: -139.344 flat angles P-C4'-P energy: -89.646 tors. eta vs tors. theta energy: -180.864 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1805.806469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.806469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.339740 (E_RNA) where: Base-Base interactions energy: -1237.624 where: short stacking energy: -515.645 Base-Backbone interact. energy: 0.524 local terms energy: -574.239425 where: bonds (distance) C4'-P energy: -105.964 bonds (distance) P-C4' energy: -115.597 flat angles C4'-P-C4' energy: -105.097 flat angles P-C4'-P energy: -87.282 tors. eta vs tors. theta energy: -160.299 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: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1738.014788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.014788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.127718 (E_RNA) where: Base-Base interactions energy: -1183.418 where: short stacking energy: -498.240 Base-Backbone interact. energy: -1.363 local terms energy: -564.347332 where: bonds (distance) C4'-P energy: -102.324 bonds (distance) P-C4' energy: -103.825 flat angles C4'-P-C4' energy: -118.566 flat angles P-C4'-P energy: -84.381 tors. eta vs tors. theta energy: -155.250 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: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1670.285457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.285457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.294664 (E_RNA) where: Base-Base interactions energy: -1105.462 where: short stacking energy: -472.109 Base-Backbone interact. energy: -1.619 local terms energy: -570.213586 where: bonds (distance) C4'-P energy: -113.205 bonds (distance) P-C4' energy: -117.164 flat angles C4'-P-C4' energy: -130.392 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -146.176 Dist. restrs. and SS energy: 7.009 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1597.663406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.663406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.618457 (E_RNA) where: Base-Base interactions energy: -1086.709 where: short stacking energy: -458.077 Base-Backbone interact. energy: 0.754 local terms energy: -519.664252 where: bonds (distance) C4'-P energy: -110.009 bonds (distance) P-C4' energy: -109.207 flat angles C4'-P-C4' energy: -121.242 flat angles P-C4'-P energy: -50.986 tors. eta vs tors. theta energy: -128.221 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1477.103295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.509626 (E_RNA) where: Base-Base interactions energy: -999.671 where: short stacking energy: -397.618 Base-Backbone interact. energy: -1.401 local terms energy: -485.438130 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -98.135 flat angles C4'-P-C4' energy: -111.449 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -113.745 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1452.855848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.855848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.759864 (E_RNA) where: Base-Base interactions energy: -988.543 where: short stacking energy: -405.150 Base-Backbone interact. energy: 6.530 local terms energy: -480.747636 where: bonds (distance) C4'-P energy: -92.531 bonds (distance) P-C4' energy: -107.007 flat angles C4'-P-C4' energy: -113.280 flat angles P-C4'-P energy: -60.792 tors. eta vs tors. theta energy: -107.139 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2164.629427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.629427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.062944 (E_RNA) where: Base-Base interactions energy: -1501.575 where: short stacking energy: -617.207 Base-Backbone interact. energy: -2.479 local terms energy: -668.008974 where: bonds (distance) C4'-P energy: -125.362 bonds (distance) P-C4' energy: -118.559 flat angles C4'-P-C4' energy: -146.564 flat angles P-C4'-P energy: -86.903 tors. eta vs tors. theta energy: -190.621 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2114.534517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.534517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.286134 (E_RNA) where: Base-Base interactions energy: -1442.967 where: short stacking energy: -607.252 Base-Backbone interact. energy: -1.386 local terms energy: -672.934032 where: bonds (distance) C4'-P energy: -128.529 bonds (distance) P-C4' energy: -121.678 flat angles C4'-P-C4' energy: -135.798 flat angles P-C4'-P energy: -94.657 tors. eta vs tors. theta energy: -192.273 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2022.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.944553 (E_RNA) where: Base-Base interactions energy: -1407.446 where: short stacking energy: -587.389 Base-Backbone interact. energy: -1.361 local terms energy: -619.137184 where: bonds (distance) C4'-P energy: -112.095 bonds (distance) P-C4' energy: -111.020 flat angles C4'-P-C4' energy: -130.158 flat angles P-C4'-P energy: -91.730 tors. eta vs tors. theta energy: -174.135 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1982.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.069328 (E_RNA) where: Base-Base interactions energy: -1334.214 where: short stacking energy: -562.194 Base-Backbone interact. energy: -3.724 local terms energy: -647.131545 where: bonds (distance) C4'-P energy: -119.208 bonds (distance) P-C4' energy: -122.095 flat angles C4'-P-C4' energy: -137.539 flat angles P-C4'-P energy: -92.032 tors. eta vs tors. theta energy: -176.257 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1794.327533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.327533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.598923 (E_RNA) where: Base-Base interactions energy: -1239.144 where: short stacking energy: -534.364 Base-Backbone interact. energy: 1.027 local terms energy: -563.481587 where: bonds (distance) C4'-P energy: -104.620 bonds (distance) P-C4' energy: -111.059 flat angles C4'-P-C4' energy: -116.555 flat angles P-C4'-P energy: -76.163 tors. eta vs tors. theta energy: -155.084 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1744.362821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.362821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.126516 (E_RNA) where: Base-Base interactions energy: -1191.287 where: short stacking energy: -488.698 Base-Backbone interact. energy: -2.975 local terms energy: -561.863819 where: bonds (distance) C4'-P energy: -109.924 bonds (distance) P-C4' energy: -96.602 flat angles C4'-P-C4' energy: -127.373 flat angles P-C4'-P energy: -74.330 tors. eta vs tors. theta energy: -153.635 Dist. restrs. and SS energy: 11.764 (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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1707.257396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.257396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.098325 (E_RNA) where: Base-Base interactions energy: -1156.703 where: short stacking energy: -497.519 Base-Backbone interact. energy: -0.957 local terms energy: -555.437434 where: bonds (distance) C4'-P energy: -100.657 bonds (distance) P-C4' energy: -105.113 flat angles C4'-P-C4' energy: -131.804 flat angles P-C4'-P energy: -73.756 tors. eta vs tors. theta energy: -144.107 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1571.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.846239 (E_RNA) where: Base-Base interactions energy: -1081.025 where: short stacking energy: -467.477 Base-Backbone interact. energy: -1.578 local terms energy: -500.243181 where: bonds (distance) C4'-P energy: -92.928 bonds (distance) P-C4' energy: -96.515 flat angles C4'-P-C4' energy: -115.524 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -140.888 Dist. restrs. and SS energy: 11.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1517.447337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.447337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.133488 (E_RNA) where: Base-Base interactions energy: -1060.466 where: short stacking energy: -443.573 Base-Backbone interact. energy: -2.086 local terms energy: -460.581496 where: bonds (distance) C4'-P energy: -93.553 bonds (distance) P-C4' energy: -102.276 flat angles C4'-P-C4' energy: -102.692 flat angles P-C4'-P energy: -58.857 tors. eta vs tors. theta energy: -103.204 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1418.641940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.641940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.153435 (E_RNA) where: Base-Base interactions energy: -985.975 where: short stacking energy: -406.726 Base-Backbone interact. energy: -3.480 local terms energy: -434.697994 where: bonds (distance) C4'-P energy: -93.082 bonds (distance) P-C4' energy: -72.484 flat angles C4'-P-C4' energy: -109.204 flat angles P-C4'-P energy: -55.388 tors. eta vs tors. theta energy: -104.539 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2157.062009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.062009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.020331 (E_RNA) where: Base-Base interactions energy: -1492.424 where: short stacking energy: -599.558 Base-Backbone interact. energy: 0.297 local terms energy: -672.893959 where: bonds (distance) C4'-P energy: -114.606 bonds (distance) P-C4' energy: -130.750 flat angles C4'-P-C4' energy: -141.306 flat angles P-C4'-P energy: -98.168 tors. eta vs tors. theta energy: -188.065 Dist. restrs. and SS energy: 7.958 (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: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2105.472840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.472840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.709668 (E_RNA) where: Base-Base interactions energy: -1450.411 where: short stacking energy: -599.558 Base-Backbone interact. energy: -3.492 local terms energy: -653.807040 where: bonds (distance) C4'-P energy: -101.401 bonds (distance) P-C4' energy: -122.633 flat angles C4'-P-C4' energy: -138.706 flat angles P-C4'-P energy: -98.864 tors. eta vs tors. theta energy: -192.203 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: 54 Temperature: 1.000000 Total energy: -1990.189987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.189987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.415166 (E_RNA) where: Base-Base interactions energy: -1345.404 where: short stacking energy: -569.999 Base-Backbone interact. energy: -1.800 local terms energy: -648.210985 where: bonds (distance) C4'-P energy: -128.089 bonds (distance) P-C4' energy: -116.249 flat angles C4'-P-C4' energy: -140.012 flat angles P-C4'-P energy: -90.160 tors. eta vs tors. theta energy: -173.701 Dist. restrs. and SS energy: 5.225 (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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1968.017832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.017832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.084762 (E_RNA) where: Base-Base interactions energy: -1393.542 where: short stacking energy: -564.087 Base-Backbone interact. energy: -1.758 local terms energy: -576.784378 where: bonds (distance) C4'-P energy: -105.607 bonds (distance) P-C4' energy: -108.083 flat angles C4'-P-C4' energy: -127.591 flat angles P-C4'-P energy: -65.220 tors. eta vs tors. theta energy: -170.284 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1828.346739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.346739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.805993 (E_RNA) where: Base-Base interactions energy: -1258.485 where: short stacking energy: -513.707 Base-Backbone interact. energy: -0.861 local terms energy: -576.459798 where: bonds (distance) C4'-P energy: -102.593 bonds (distance) P-C4' energy: -110.181 flat angles C4'-P-C4' energy: -124.949 flat angles P-C4'-P energy: -78.875 tors. eta vs tors. theta energy: -159.861 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1748.550550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.550550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.056698 (E_RNA) where: Base-Base interactions energy: -1187.016 where: short stacking energy: -495.825 Base-Backbone interact. energy: -1.162 local terms energy: -572.878234 where: bonds (distance) C4'-P energy: -103.721 bonds (distance) P-C4' energy: -116.524 flat angles C4'-P-C4' energy: -121.080 flat angles P-C4'-P energy: -70.912 tors. eta vs tors. theta energy: -160.642 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1710.835582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.835582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.512845 (E_RNA) where: Base-Base interactions energy: -1134.233 where: short stacking energy: -496.273 Base-Backbone interact. energy: -1.935 local terms energy: -582.345095 where: bonds (distance) C4'-P energy: -103.455 bonds (distance) P-C4' energy: -106.553 flat angles C4'-P-C4' energy: -129.334 flat angles P-C4'-P energy: -83.781 tors. eta vs tors. theta energy: -159.222 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1588.060621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.060621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.734453 (E_RNA) where: Base-Base interactions energy: -1088.217 where: short stacking energy: -451.506 Base-Backbone interact. energy: -0.333 local terms energy: -507.184269 where: bonds (distance) C4'-P energy: -105.813 bonds (distance) P-C4' energy: -107.675 flat angles C4'-P-C4' energy: -98.814 flat angles P-C4'-P energy: -59.936 tors. eta vs tors. theta energy: -134.946 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1504.575840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.658717 (E_RNA) where: Base-Base interactions energy: -1016.850 where: short stacking energy: -415.187 Base-Backbone interact. energy: -2.340 local terms energy: -495.467892 where: bonds (distance) C4'-P energy: -102.068 bonds (distance) P-C4' energy: -107.780 flat angles C4'-P-C4' energy: -110.383 flat angles P-C4'-P energy: -66.601 tors. eta vs tors. theta energy: -108.636 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1456.924976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.924976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.064741 (E_RNA) where: Base-Base interactions energy: -997.531 where: short stacking energy: -422.305 Base-Backbone interact. energy: 4.005 local terms energy: -473.539085 where: bonds (distance) C4'-P energy: -93.528 bonds (distance) P-C4' energy: -96.241 flat angles C4'-P-C4' energy: -112.733 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -120.609 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2115.137743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.137743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.228174 (E_RNA) where: Base-Base interactions energy: -1454.884 where: short stacking energy: -599.909 Base-Backbone interact. energy: -3.182 local terms energy: -664.161977 where: bonds (distance) C4'-P energy: -132.026 bonds (distance) P-C4' energy: -120.481 flat angles C4'-P-C4' energy: -140.672 flat angles P-C4'-P energy: -82.715 tors. eta vs tors. theta energy: -188.268 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: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2136.347967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.347967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.561468 (E_RNA) where: Base-Base interactions energy: -1468.715 where: short stacking energy: -611.474 Base-Backbone interact. energy: -2.597 local terms energy: -667.249322 where: bonds (distance) C4'-P energy: -122.391 bonds (distance) P-C4' energy: -112.975 flat angles C4'-P-C4' energy: -151.864 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -189.245 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2024.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.805254 (E_RNA) where: Base-Base interactions energy: -1414.331 where: short stacking energy: -591.221 Base-Backbone interact. energy: -2.911 local terms energy: -612.563069 where: bonds (distance) C4'-P energy: -106.831 bonds (distance) P-C4' energy: -100.456 flat angles C4'-P-C4' energy: -123.926 flat angles P-C4'-P energy: -91.635 tors. eta vs tors. theta energy: -189.714 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1947.170901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.170901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.625013 (E_RNA) where: Base-Base interactions energy: -1316.928 where: short stacking energy: -545.914 Base-Backbone interact. energy: -2.537 local terms energy: -631.159687 where: bonds (distance) C4'-P energy: -116.024 bonds (distance) P-C4' energy: -118.861 flat angles C4'-P-C4' energy: -128.096 flat angles P-C4'-P energy: -81.758 tors. eta vs tors. theta energy: -186.421 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1773.041106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.041106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.446959 (E_RNA) where: Base-Base interactions energy: -1197.832 where: short stacking energy: -519.572 Base-Backbone interact. energy: -3.458 local terms energy: -580.156468 where: bonds (distance) C4'-P energy: -115.540 bonds (distance) P-C4' energy: -95.744 flat angles C4'-P-C4' energy: -130.816 flat angles P-C4'-P energy: -71.022 tors. eta vs tors. theta energy: -167.035 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1824.837539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.837539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.056696 (E_RNA) where: Base-Base interactions energy: -1270.899 where: short stacking energy: -545.076 Base-Backbone interact. energy: -0.216 local terms energy: -560.941873 where: bonds (distance) C4'-P energy: -110.441 bonds (distance) P-C4' energy: -93.501 flat angles C4'-P-C4' energy: -117.420 flat angles P-C4'-P energy: -74.411 tors. eta vs tors. theta energy: -165.170 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1644.852438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.852438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.377590 (E_RNA) where: Base-Base interactions energy: -1134.268 where: short stacking energy: -467.410 Base-Backbone interact. energy: -2.226 local terms energy: -520.882848 where: bonds (distance) C4'-P energy: -75.355 bonds (distance) P-C4' energy: -94.641 flat angles C4'-P-C4' energy: -113.131 flat angles P-C4'-P energy: -83.899 tors. eta vs tors. theta energy: -153.857 Dist. restrs. and SS energy: 12.525 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1617.419187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.419187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.228134 (E_RNA) where: Base-Base interactions energy: -1088.557 where: short stacking energy: -454.212 Base-Backbone interact. energy: -1.288 local terms energy: -532.382847 where: bonds (distance) C4'-P energy: -95.699 bonds (distance) P-C4' energy: -106.461 flat angles C4'-P-C4' energy: -111.783 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -145.253 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1549.856946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.856946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.241514 (E_RNA) where: Base-Base interactions energy: -1078.252 where: short stacking energy: -467.779 Base-Backbone interact. energy: -1.278 local terms energy: -476.710712 where: bonds (distance) C4'-P energy: -85.272 bonds (distance) P-C4' energy: -92.630 flat angles C4'-P-C4' energy: -106.801 flat angles P-C4'-P energy: -61.962 tors. eta vs tors. theta energy: -130.046 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1508.918197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.918197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.481157 (E_RNA) where: Base-Base interactions energy: -1027.699 where: short stacking energy: -414.108 Base-Backbone interact. energy: 1.646 local terms energy: -493.428409 where: bonds (distance) C4'-P energy: -115.356 bonds (distance) P-C4' energy: -82.696 flat angles C4'-P-C4' energy: -106.469 flat angles P-C4'-P energy: -65.166 tors. eta vs tors. theta energy: -123.743 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2158.440691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.440691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.659108 (E_RNA) where: Base-Base interactions energy: -1501.739 where: short stacking energy: -610.209 Base-Backbone interact. energy: 0.107 local terms energy: -659.027442 where: bonds (distance) C4'-P energy: -111.002 bonds (distance) P-C4' energy: -128.296 flat angles C4'-P-C4' energy: -128.174 flat angles P-C4'-P energy: -99.426 tors. eta vs tors. theta energy: -192.130 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: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2058.550177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.550177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.906561 (E_RNA) where: Base-Base interactions energy: -1409.881 where: short stacking energy: -575.714 Base-Backbone interact. energy: -1.030 local terms energy: -655.995835 where: bonds (distance) C4'-P energy: -132.408 bonds (distance) P-C4' energy: -115.346 flat angles C4'-P-C4' energy: -136.360 flat angles P-C4'-P energy: -89.721 tors. eta vs tors. theta energy: -182.161 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1997.385528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.385528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.423887 (E_RNA) where: Base-Base interactions energy: -1367.369 where: short stacking energy: -580.630 Base-Backbone interact. energy: -3.183 local terms energy: -629.871551 where: bonds (distance) C4'-P energy: -104.255 bonds (distance) P-C4' energy: -129.177 flat angles C4'-P-C4' energy: -131.356 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -179.757 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1964.134520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.134520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.889756 (E_RNA) where: Base-Base interactions energy: -1344.144 where: short stacking energy: -570.854 Base-Backbone interact. energy: -1.863 local terms energy: -624.883632 where: bonds (distance) C4'-P energy: -108.675 bonds (distance) P-C4' energy: -122.221 flat angles C4'-P-C4' energy: -125.187 flat angles P-C4'-P energy: -89.879 tors. eta vs tors. theta energy: -178.922 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1901.188252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.188252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.131225 (E_RNA) where: Base-Base interactions energy: -1331.991 where: short stacking energy: -535.695 Base-Backbone interact. energy: -0.165 local terms energy: -577.975691 where: bonds (distance) C4'-P energy: -92.855 bonds (distance) P-C4' energy: -99.651 flat angles C4'-P-C4' energy: -139.318 flat angles P-C4'-P energy: -87.022 tors. eta vs tors. theta energy: -159.129 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: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1722.960602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.960602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.210601 (E_RNA) where: Base-Base interactions energy: -1153.100 where: short stacking energy: -465.919 Base-Backbone interact. energy: -0.267 local terms energy: -574.843727 where: bonds (distance) C4'-P energy: -119.089 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -119.390 flat angles P-C4'-P energy: -76.250 tors. eta vs tors. theta energy: -143.845 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1654.289069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.289069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.155624 (E_RNA) where: Base-Base interactions energy: -1126.026 where: short stacking energy: -458.319 Base-Backbone interact. energy: -2.544 local terms energy: -537.585894 where: bonds (distance) C4'-P energy: -97.746 bonds (distance) P-C4' energy: -104.628 flat angles C4'-P-C4' energy: -111.124 flat angles P-C4'-P energy: -71.494 tors. eta vs tors. theta energy: -152.595 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1625.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.918126 (E_RNA) where: Base-Base interactions energy: -1124.591 where: short stacking energy: -467.083 Base-Backbone interact. energy: -3.380 local terms energy: -505.946848 where: bonds (distance) C4'-P energy: -97.568 bonds (distance) P-C4' energy: -82.317 flat angles C4'-P-C4' energy: -96.446 flat angles P-C4'-P energy: -84.091 tors. eta vs tors. theta energy: -145.525 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: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1593.885920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.885920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.139027 (E_RNA) where: Base-Base interactions energy: -1113.255 where: short stacking energy: -466.069 Base-Backbone interact. energy: 5.773 local terms energy: -490.657618 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -118.102 flat angles C4'-P-C4' energy: -100.506 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -131.993 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1454.011584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.011584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.685037 (E_RNA) where: Base-Base interactions energy: -991.859 where: short stacking energy: -398.742 Base-Backbone interact. energy: 0.572 local terms energy: -467.397247 where: bonds (distance) C4'-P energy: -93.630 bonds (distance) P-C4' energy: -112.316 flat angles C4'-P-C4' energy: -97.729 flat angles P-C4'-P energy: -55.726 tors. eta vs tors. theta energy: -107.997 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2172.449874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.449874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.394264 (E_RNA) where: Base-Base interactions energy: -1495.835 where: short stacking energy: -630.258 Base-Backbone interact. energy: 0.682 local terms energy: -679.240448 where: bonds (distance) C4'-P energy: -132.041 bonds (distance) P-C4' energy: -132.338 flat angles C4'-P-C4' energy: -136.205 flat angles P-C4'-P energy: -90.362 tors. eta vs tors. theta energy: -188.295 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2083.729494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.729494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.067677 (E_RNA) where: Base-Base interactions energy: -1437.608 where: short stacking energy: -589.757 Base-Backbone interact. energy: -2.131 local terms energy: -654.328777 where: bonds (distance) C4'-P energy: -117.531 bonds (distance) P-C4' energy: -134.447 flat angles C4'-P-C4' energy: -129.803 flat angles P-C4'-P energy: -85.305 tors. eta vs tors. theta energy: -187.242 Dist. restrs. and SS energy: 10.338 (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: 57 Temperature: 1.000000 Total energy: -2023.430075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.430075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.375736 (E_RNA) where: Base-Base interactions energy: -1384.797 where: short stacking energy: -563.888 Base-Backbone interact. energy: -3.400 local terms energy: -638.178156 where: bonds (distance) C4'-P energy: -120.721 bonds (distance) P-C4' energy: -127.179 flat angles C4'-P-C4' energy: -130.001 flat angles P-C4'-P energy: -84.775 tors. eta vs tors. theta energy: -175.501 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1982.733304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.733304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.053335 (E_RNA) where: Base-Base interactions energy: -1373.122 where: short stacking energy: -576.978 Base-Backbone interact. energy: -0.599 local terms energy: -613.332724 where: bonds (distance) C4'-P energy: -101.889 bonds (distance) P-C4' energy: -112.704 flat angles C4'-P-C4' energy: -133.686 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -177.015 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1879.065639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.065639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.410273 (E_RNA) where: Base-Base interactions energy: -1282.684 where: short stacking energy: -531.400 Base-Backbone interact. energy: -1.846 local terms energy: -601.881047 where: bonds (distance) C4'-P energy: -113.666 bonds (distance) P-C4' energy: -119.088 flat angles C4'-P-C4' energy: -130.039 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -175.014 Dist. restrs. and SS energy: 7.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1748.297633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.297633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.003106 (E_RNA) where: Base-Base interactions energy: -1195.788 where: short stacking energy: -495.288 Base-Backbone interact. energy: -2.334 local terms energy: -557.881705 where: bonds (distance) C4'-P energy: -123.737 bonds (distance) P-C4' energy: -97.508 flat angles C4'-P-C4' energy: -121.963 flat angles P-C4'-P energy: -70.976 tors. eta vs tors. theta energy: -143.698 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: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1670.674623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.674623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.205632 (E_RNA) where: Base-Base interactions energy: -1131.446 where: short stacking energy: -472.156 Base-Backbone interact. energy: -3.093 local terms energy: -549.666524 where: bonds (distance) C4'-P energy: -107.975 bonds (distance) P-C4' energy: -119.687 flat angles C4'-P-C4' energy: -112.457 flat angles P-C4'-P energy: -66.235 tors. eta vs tors. theta energy: -143.312 Dist. restrs. and SS energy: 13.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1643.992856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.992856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.741141 (E_RNA) where: Base-Base interactions energy: -1145.691 where: short stacking energy: -463.637 Base-Backbone interact. energy: 0.235 local terms energy: -508.284229 where: bonds (distance) C4'-P energy: -88.717 bonds (distance) P-C4' energy: -98.630 flat angles C4'-P-C4' energy: -109.181 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -147.552 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1629.436888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.436888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.138319 (E_RNA) where: Base-Base interactions energy: -1102.059 where: short stacking energy: -452.470 Base-Backbone interact. energy: -1.661 local terms energy: -528.418909 where: bonds (distance) C4'-P energy: -109.738 bonds (distance) P-C4' energy: -113.152 flat angles C4'-P-C4' energy: -88.129 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -149.024 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1423.077147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.077147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.421722 (E_RNA) where: Base-Base interactions energy: -962.200 where: short stacking energy: -401.718 Base-Backbone interact. energy: 0.112 local terms energy: -476.333730 where: bonds (distance) C4'-P energy: -89.671 bonds (distance) P-C4' energy: -102.301 flat angles C4'-P-C4' energy: -106.796 flat angles P-C4'-P energy: -70.751 tors. eta vs tors. theta energy: -106.815 Dist. restrs. and SS energy: 15.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2180.402423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.402423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.179636 (E_RNA) where: Base-Base interactions energy: -1509.058 where: short stacking energy: -645.035 Base-Backbone interact. energy: -2.595 local terms energy: -670.526433 where: bonds (distance) C4'-P energy: -125.547 bonds (distance) P-C4' energy: -119.554 flat angles C4'-P-C4' energy: -146.484 flat angles P-C4'-P energy: -89.814 tors. eta vs tors. theta energy: -189.127 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: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2110.834078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.834078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.185169 (E_RNA) where: Base-Base interactions energy: -1464.395 where: short stacking energy: -599.179 Base-Backbone interact. energy: -0.412 local terms energy: -657.378004 where: bonds (distance) C4'-P energy: -123.872 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -128.307 flat angles P-C4'-P energy: -90.663 tors. eta vs tors. theta energy: -186.270 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2018.035484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.035484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.958743 (E_RNA) where: Base-Base interactions energy: -1387.891 where: short stacking energy: -596.220 Base-Backbone interact. energy: -1.221 local terms energy: -632.846657 where: bonds (distance) C4'-P energy: -109.975 bonds (distance) P-C4' energy: -117.844 flat angles C4'-P-C4' energy: -145.987 flat angles P-C4'-P energy: -76.142 tors. eta vs tors. theta energy: -182.898 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1999.282908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.282908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.581963 (E_RNA) where: Base-Base interactions energy: -1357.427 where: short stacking energy: -557.723 Base-Backbone interact. energy: -1.923 local terms energy: -647.232371 where: bonds (distance) C4'-P energy: -103.754 bonds (distance) P-C4' energy: -114.959 flat angles C4'-P-C4' energy: -146.258 flat angles P-C4'-P energy: -91.493 tors. eta vs tors. theta energy: -190.768 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1824.789907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.789907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.262092 (E_RNA) where: Base-Base interactions energy: -1257.051 where: short stacking energy: -508.822 Base-Backbone interact. energy: -2.879 local terms energy: -570.332740 where: bonds (distance) C4'-P energy: -103.843 bonds (distance) P-C4' energy: -110.815 flat angles C4'-P-C4' energy: -110.885 flat angles P-C4'-P energy: -96.210 tors. eta vs tors. theta energy: -148.580 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1790.807374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.807374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.161553 (E_RNA) where: Base-Base interactions energy: -1208.434 where: short stacking energy: -505.053 Base-Backbone interact. energy: -2.377 local terms energy: -587.350630 where: bonds (distance) C4'-P energy: -107.059 bonds (distance) P-C4' energy: -133.303 flat angles C4'-P-C4' energy: -120.986 flat angles P-C4'-P energy: -72.680 tors. eta vs tors. theta energy: -153.323 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1721.387332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.387332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.217197 (E_RNA) where: Base-Base interactions energy: -1159.961 where: short stacking energy: -488.958 Base-Backbone interact. energy: -2.567 local terms energy: -574.688875 where: bonds (distance) C4'-P energy: -103.894 bonds (distance) P-C4' energy: -113.543 flat angles C4'-P-C4' energy: -131.170 flat angles P-C4'-P energy: -72.122 tors. eta vs tors. theta energy: -153.959 Dist. restrs. and SS energy: 15.830 (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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1583.969369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.969369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.548833 (E_RNA) where: Base-Base interactions energy: -1097.351 where: short stacking energy: -419.395 Base-Backbone interact. energy: -3.392 local terms energy: -491.805760 where: bonds (distance) C4'-P energy: -84.813 bonds (distance) P-C4' energy: -95.426 flat angles C4'-P-C4' energy: -117.132 flat angles P-C4'-P energy: -61.854 tors. eta vs tors. theta energy: -132.581 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1571.071716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.071716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.719445 (E_RNA) where: Base-Base interactions energy: -1051.849 where: short stacking energy: -417.177 Base-Backbone interact. energy: -0.486 local terms energy: -522.384531 where: bonds (distance) C4'-P energy: -110.232 bonds (distance) P-C4' energy: -114.649 flat angles C4'-P-C4' energy: -122.505 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -118.724 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1451.937998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.937998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.341159 (E_RNA) where: Base-Base interactions energy: -989.601 where: short stacking energy: -383.419 Base-Backbone interact. energy: 0.145 local terms energy: -473.885244 where: bonds (distance) C4'-P energy: -86.490 bonds (distance) P-C4' energy: -107.998 flat angles C4'-P-C4' energy: -97.306 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -106.128 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2194.164126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.164126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.353486 (E_RNA) where: Base-Base interactions energy: -1511.203 where: short stacking energy: -635.369 Base-Backbone interact. energy: -3.045 local terms energy: -682.105598 where: bonds (distance) C4'-P energy: -121.981 bonds (distance) P-C4' energy: -136.271 flat angles C4'-P-C4' energy: -131.812 flat angles P-C4'-P energy: -98.745 tors. eta vs tors. theta energy: -193.296 Dist. restrs. and SS energy: 2.189 (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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2077.077364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.077364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.867925 (E_RNA) where: Base-Base interactions energy: -1420.030 where: short stacking energy: -593.427 Base-Backbone interact. energy: 0.124 local terms energy: -660.962023 where: bonds (distance) C4'-P energy: -122.566 bonds (distance) P-C4' energy: -112.787 flat angles C4'-P-C4' energy: -143.957 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -189.757 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: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2041.396351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.396351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.855301 (E_RNA) where: Base-Base interactions energy: -1438.051 where: short stacking energy: -589.392 Base-Backbone interact. energy: -2.129 local terms energy: -612.675442 where: bonds (distance) C4'-P energy: -110.313 bonds (distance) P-C4' energy: -109.675 flat angles C4'-P-C4' energy: -131.237 flat angles P-C4'-P energy: -79.766 tors. eta vs tors. theta energy: -181.684 Dist. restrs. and SS energy: 11.459 (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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1982.467483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.467483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.169298 (E_RNA) where: Base-Base interactions energy: -1348.609 where: short stacking energy: -594.502 Base-Backbone interact. energy: -2.626 local terms energy: -637.934188 where: bonds (distance) C4'-P energy: -105.767 bonds (distance) P-C4' energy: -132.169 flat angles C4'-P-C4' energy: -122.832 flat angles P-C4'-P energy: -84.973 tors. eta vs tors. theta energy: -192.194 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1819.175143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.175143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.642455 (E_RNA) where: Base-Base interactions energy: -1207.135 where: short stacking energy: -521.093 Base-Backbone interact. energy: -1.342 local terms energy: -620.166072 where: bonds (distance) C4'-P energy: -112.445 bonds (distance) P-C4' energy: -118.438 flat angles C4'-P-C4' energy: -123.747 flat angles P-C4'-P energy: -99.740 tors. eta vs tors. theta energy: -165.796 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1799.425300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.425300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.979319 (E_RNA) where: Base-Base interactions energy: -1231.433 where: short stacking energy: -502.843 Base-Backbone interact. energy: -1.392 local terms energy: -573.154505 where: bonds (distance) C4'-P energy: -102.967 bonds (distance) P-C4' energy: -117.135 flat angles C4'-P-C4' energy: -119.375 flat angles P-C4'-P energy: -75.266 tors. eta vs tors. theta energy: -158.412 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1704.339859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.339859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.507530 (E_RNA) where: Base-Base interactions energy: -1153.518 where: short stacking energy: -490.897 Base-Backbone interact. energy: 0.328 local terms energy: -562.317318 where: bonds (distance) C4'-P energy: -113.916 bonds (distance) P-C4' energy: -104.856 flat angles C4'-P-C4' energy: -114.522 flat angles P-C4'-P energy: -75.734 tors. eta vs tors. theta energy: -153.289 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1624.059621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.059621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.287135 (E_RNA) where: Base-Base interactions energy: -1076.869 where: short stacking energy: -458.682 Base-Backbone interact. energy: -2.207 local terms energy: -551.211408 where: bonds (distance) C4'-P energy: -120.139 bonds (distance) P-C4' energy: -110.089 flat angles C4'-P-C4' energy: -124.628 flat angles P-C4'-P energy: -64.594 tors. eta vs tors. theta energy: -131.762 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1517.645517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.645517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.399251 (E_RNA) where: Base-Base interactions energy: -1023.495 where: short stacking energy: -426.073 Base-Backbone interact. energy: 2.766 local terms energy: -510.670343 where: bonds (distance) C4'-P energy: -127.151 bonds (distance) P-C4' energy: -89.538 flat angles C4'-P-C4' energy: -106.521 flat angles P-C4'-P energy: -63.938 tors. eta vs tors. theta energy: -123.522 Dist. restrs. and SS energy: 13.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1436.404258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.404258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.845513 (E_RNA) where: Base-Base interactions energy: -984.195 where: short stacking energy: -384.063 Base-Backbone interact. energy: -1.821 local terms energy: -459.829541 where: bonds (distance) C4'-P energy: -86.051 bonds (distance) P-C4' energy: -94.129 flat angles C4'-P-C4' energy: -107.784 flat angles P-C4'-P energy: -58.869 tors. eta vs tors. theta energy: -112.996 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2196.096037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.096037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.834766 (E_RNA) where: Base-Base interactions energy: -1515.636 where: short stacking energy: -650.366 Base-Backbone interact. energy: 0.143 local terms energy: -682.341342 where: bonds (distance) C4'-P energy: -130.758 bonds (distance) P-C4' energy: -120.698 flat angles C4'-P-C4' energy: -141.413 flat angles P-C4'-P energy: -95.922 tors. eta vs tors. theta energy: -193.550 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2080.449827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.449827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.669620 (E_RNA) where: Base-Base interactions energy: -1424.263 where: short stacking energy: -607.562 Base-Backbone interact. energy: -2.993 local terms energy: -656.413574 where: bonds (distance) C4'-P energy: -115.782 bonds (distance) P-C4' energy: -122.564 flat angles C4'-P-C4' energy: -132.965 flat angles P-C4'-P energy: -90.543 tors. eta vs tors. theta energy: -194.560 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2027.035376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.035376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.502064 (E_RNA) where: Base-Base interactions energy: -1404.510 where: short stacking energy: -560.086 Base-Backbone interact. energy: -3.802 local terms energy: -628.189533 where: bonds (distance) C4'-P energy: -123.897 bonds (distance) P-C4' energy: -114.082 flat angles C4'-P-C4' energy: -128.423 flat angles P-C4'-P energy: -81.809 tors. eta vs tors. theta energy: -179.979 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1930.635293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.635293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.840933 (E_RNA) where: Base-Base interactions energy: -1310.979 where: short stacking energy: -530.184 Base-Backbone interact. energy: -3.262 local terms energy: -620.599485 where: bonds (distance) C4'-P energy: -99.015 bonds (distance) P-C4' energy: -111.381 flat angles C4'-P-C4' energy: -142.964 flat angles P-C4'-P energy: -103.906 tors. eta vs tors. theta energy: -163.334 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1878.757408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.757408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.271975 (E_RNA) where: Base-Base interactions energy: -1309.361 where: short stacking energy: -522.588 Base-Backbone interact. energy: 1.273 local terms energy: -582.183214 where: bonds (distance) C4'-P energy: -100.302 bonds (distance) P-C4' energy: -104.978 flat angles C4'-P-C4' energy: -131.335 flat angles P-C4'-P energy: -84.856 tors. eta vs tors. theta energy: -160.713 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: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1794.419129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.419129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.945822 (E_RNA) where: Base-Base interactions energy: -1210.424 where: short stacking energy: -512.983 Base-Backbone interact. energy: -0.391 local terms energy: -588.130429 where: bonds (distance) C4'-P energy: -118.111 bonds (distance) P-C4' energy: -114.512 flat angles C4'-P-C4' energy: -124.956 flat angles P-C4'-P energy: -67.742 tors. eta vs tors. theta energy: -162.810 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1670.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.055620 (E_RNA) where: Base-Base interactions energy: -1114.219 where: short stacking energy: -457.365 Base-Backbone interact. energy: -0.546 local terms energy: -562.290738 where: bonds (distance) C4'-P energy: -114.254 bonds (distance) P-C4' energy: -120.079 flat angles C4'-P-C4' energy: -123.258 flat angles P-C4'-P energy: -57.405 tors. eta vs tors. theta energy: -147.294 Dist. restrs. and SS energy: 6.453 (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: 60 Temperature: 1.250000 Total energy: -1625.695047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.695047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.332959 (E_RNA) where: Base-Base interactions energy: -1127.568 where: short stacking energy: -460.530 Base-Backbone interact. energy: -3.746 local terms energy: -497.018850 where: bonds (distance) C4'-P energy: -95.653 bonds (distance) P-C4' energy: -90.971 flat angles C4'-P-C4' energy: -117.759 flat angles P-C4'-P energy: -55.641 tors. eta vs tors. theta energy: -136.995 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: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1439.735647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.735647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.303365 (E_RNA) where: Base-Base interactions energy: -991.629 where: short stacking energy: -424.156 Base-Backbone interact. energy: -0.856 local terms energy: -463.818262 where: bonds (distance) C4'-P energy: -70.480 bonds (distance) P-C4' energy: -96.493 flat angles C4'-P-C4' energy: -108.371 flat angles P-C4'-P energy: -63.361 tors. eta vs tors. theta energy: -125.113 Dist. restrs. and SS energy: 16.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1402.079581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.079581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.048850 (E_RNA) where: Base-Base interactions energy: -947.024 where: short stacking energy: -397.150 Base-Backbone interact. energy: 2.651 local terms energy: -469.675209 where: bonds (distance) C4'-P energy: -98.846 bonds (distance) P-C4' energy: -82.433 flat angles C4'-P-C4' energy: -99.111 flat angles P-C4'-P energy: -70.957 tors. eta vs tors. theta energy: -118.328 Dist. restrs. and SS energy: 11.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2203.292416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.292416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.082918 (E_RNA) where: Base-Base interactions energy: -1516.240 where: short stacking energy: -631.085 Base-Backbone interact. energy: -2.351 local terms energy: -686.491546 where: bonds (distance) C4'-P energy: -119.517 bonds (distance) P-C4' energy: -130.953 flat angles C4'-P-C4' energy: -136.031 flat angles P-C4'-P energy: -104.994 tors. eta vs tors. theta energy: -194.997 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2061.893288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.893288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.111536 (E_RNA) where: Base-Base interactions energy: -1414.382 where: short stacking energy: -588.975 Base-Backbone interact. energy: -2.519 local terms energy: -650.210429 where: bonds (distance) C4'-P energy: -99.568 bonds (distance) P-C4' energy: -125.887 flat angles C4'-P-C4' energy: -146.897 flat angles P-C4'-P energy: -99.087 tors. eta vs tors. theta energy: -178.772 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: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2036.991862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.991862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.495702 (E_RNA) where: Base-Base interactions energy: -1398.882 where: short stacking energy: -560.717 Base-Backbone interact. energy: -3.252 local terms energy: -642.361849 where: bonds (distance) C4'-P energy: -110.269 bonds (distance) P-C4' energy: -123.301 flat angles C4'-P-C4' energy: -129.474 flat angles P-C4'-P energy: -94.138 tors. eta vs tors. theta energy: -185.180 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2004.360013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.360013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.290926 (E_RNA) where: Base-Base interactions energy: -1400.537 where: short stacking energy: -604.006 Base-Backbone interact. energy: -2.165 local terms energy: -607.588441 where: bonds (distance) C4'-P energy: -114.702 bonds (distance) P-C4' energy: -93.312 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -83.326 tors. eta vs tors. theta energy: -180.287 Dist. restrs. and SS energy: 5.931 (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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1932.715419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.715419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.785115 (E_RNA) where: Base-Base interactions energy: -1323.944 where: short stacking energy: -547.309 Base-Backbone interact. energy: -2.638 local terms energy: -614.203414 where: bonds (distance) C4'-P energy: -110.290 bonds (distance) P-C4' energy: -113.043 flat angles C4'-P-C4' energy: -134.380 flat angles P-C4'-P energy: -85.334 tors. eta vs tors. theta energy: -171.156 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1758.004838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.004838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.603386 (E_RNA) where: Base-Base interactions energy: -1194.251 where: short stacking energy: -503.671 Base-Backbone interact. energy: -1.618 local terms energy: -569.734245 where: bonds (distance) C4'-P energy: -99.595 bonds (distance) P-C4' energy: -129.218 flat angles C4'-P-C4' energy: -113.904 flat angles P-C4'-P energy: -73.973 tors. eta vs tors. theta energy: -153.045 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1679.046860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.046860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.193209 (E_RNA) where: Base-Base interactions energy: -1142.620 where: short stacking energy: -476.083 Base-Backbone interact. energy: -0.501 local terms energy: -540.072710 where: bonds (distance) C4'-P energy: -99.717 bonds (distance) P-C4' energy: -119.275 flat angles C4'-P-C4' energy: -110.040 flat angles P-C4'-P energy: -65.614 tors. eta vs tors. theta energy: -145.426 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1641.578372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.578372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.241580 (E_RNA) where: Base-Base interactions energy: -1109.514 where: short stacking energy: -466.000 Base-Backbone interact. energy: -2.875 local terms energy: -535.852540 where: bonds (distance) C4'-P energy: -96.159 bonds (distance) P-C4' energy: -106.200 flat angles C4'-P-C4' energy: -119.516 flat angles P-C4'-P energy: -78.752 tors. eta vs tors. theta energy: -135.226 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1501.720543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.720543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.896649 (E_RNA) where: Base-Base interactions energy: -1025.295 where: short stacking energy: -418.927 Base-Backbone interact. energy: 3.322 local terms energy: -489.923453 where: bonds (distance) C4'-P energy: -107.402 bonds (distance) P-C4' energy: -94.353 flat angles C4'-P-C4' energy: -111.114 flat angles P-C4'-P energy: -54.000 tors. eta vs tors. theta energy: -123.054 Dist. restrs. and SS energy: 10.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1392.140827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.140827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.295689 (E_RNA) where: Base-Base interactions energy: -916.400 where: short stacking energy: -378.805 Base-Backbone interact. energy: -2.060 local terms energy: -483.836216 where: bonds (distance) C4'-P energy: -90.863 bonds (distance) P-C4' energy: -126.316 flat angles C4'-P-C4' energy: -95.631 flat angles P-C4'-P energy: -71.612 tors. eta vs tors. theta energy: -99.414 Dist. restrs. and SS energy: 10.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2235.258785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.258785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.084322 (E_RNA) where: Base-Base interactions energy: -1541.771 where: short stacking energy: -665.148 Base-Backbone interact. energy: -1.816 local terms energy: -694.496724 where: bonds (distance) C4'-P energy: -123.187 bonds (distance) P-C4' energy: -113.089 flat angles C4'-P-C4' energy: -149.442 flat angles P-C4'-P energy: -109.780 tors. eta vs tors. theta energy: -198.998 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: 62 Temperature: 0.950000 Total energy: -2090.709608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.709608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.054946 (E_RNA) where: Base-Base interactions energy: -1416.419 where: short stacking energy: -611.371 Base-Backbone interact. energy: -2.392 local terms energy: -674.243715 where: bonds (distance) C4'-P energy: -128.151 bonds (distance) P-C4' energy: -130.990 flat angles C4'-P-C4' energy: -141.313 flat angles P-C4'-P energy: -96.231 tors. eta vs tors. theta energy: -177.559 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: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2008.935896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.935896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.059825 (E_RNA) where: Base-Base interactions energy: -1370.877 where: short stacking energy: -603.408 Base-Backbone interact. energy: -2.946 local terms energy: -643.236197 where: bonds (distance) C4'-P energy: -110.065 bonds (distance) P-C4' energy: -120.818 flat angles C4'-P-C4' energy: -142.649 flat angles P-C4'-P energy: -82.773 tors. eta vs tors. theta energy: -186.931 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1947.573892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.573892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.778115 (E_RNA) where: Base-Base interactions energy: -1329.641 where: short stacking energy: -554.337 Base-Backbone interact. energy: -1.005 local terms energy: -627.132800 where: bonds (distance) C4'-P energy: -119.251 bonds (distance) P-C4' energy: -106.164 flat angles C4'-P-C4' energy: -130.821 flat angles P-C4'-P energy: -91.437 tors. eta vs tors. theta energy: -179.460 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1883.250471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.250471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.192614 (E_RNA) where: Base-Base interactions energy: -1304.710 where: short stacking energy: -531.930 Base-Backbone interact. energy: -2.139 local terms energy: -583.343880 where: bonds (distance) C4'-P energy: -108.739 bonds (distance) P-C4' energy: -102.102 flat angles C4'-P-C4' energy: -133.637 flat angles P-C4'-P energy: -72.993 tors. eta vs tors. theta energy: -165.872 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: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1720.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.917167 (E_RNA) where: Base-Base interactions energy: -1182.586 where: short stacking energy: -491.411 Base-Backbone interact. energy: -2.692 local terms energy: -543.639292 where: bonds (distance) C4'-P energy: -123.744 bonds (distance) P-C4' energy: -100.301 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -66.926 tors. eta vs tors. theta energy: -143.586 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1735.813640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.813640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.336507 (E_RNA) where: Base-Base interactions energy: -1179.407 where: short stacking energy: -475.305 Base-Backbone interact. energy: -1.551 local terms energy: -558.378408 where: bonds (distance) C4'-P energy: -99.220 bonds (distance) P-C4' energy: -93.736 flat angles C4'-P-C4' energy: -132.537 flat angles P-C4'-P energy: -79.696 tors. eta vs tors. theta energy: -153.190 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1652.482952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.482952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.367066 (E_RNA) where: Base-Base interactions energy: -1083.764 where: short stacking energy: -455.931 Base-Backbone interact. energy: -1.884 local terms energy: -574.719280 where: bonds (distance) C4'-P energy: -107.137 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -137.370 flat angles P-C4'-P energy: -77.118 tors. eta vs tors. theta energy: -136.700 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: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1545.244311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.244311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.103064 (E_RNA) where: Base-Base interactions energy: -1068.022 where: short stacking energy: -420.207 Base-Backbone interact. energy: -0.182 local terms energy: -488.898927 where: bonds (distance) C4'-P energy: -91.835 bonds (distance) P-C4' energy: -95.069 flat angles C4'-P-C4' energy: -105.510 flat angles P-C4'-P energy: -65.547 tors. eta vs tors. theta energy: -130.937 Dist. restrs. and SS energy: 11.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1410.125377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.125377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.183824 (E_RNA) where: Base-Base interactions energy: -953.128 where: short stacking energy: -386.725 Base-Backbone interact. energy: 2.308 local terms energy: -471.363612 where: bonds (distance) C4'-P energy: -102.545 bonds (distance) P-C4' energy: -94.565 flat angles C4'-P-C4' energy: -113.860 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -91.550 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2182.647568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.647568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.700588 (E_RNA) where: Base-Base interactions energy: -1483.534 where: short stacking energy: -627.983 Base-Backbone interact. energy: -1.331 local terms energy: -698.835718 where: bonds (distance) C4'-P energy: -137.248 bonds (distance) P-C4' energy: -107.966 flat angles C4'-P-C4' energy: -154.649 flat angles P-C4'-P energy: -101.000 tors. eta vs tors. theta energy: -197.973 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2083.073547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.073547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.936792 (E_RNA) where: Base-Base interactions energy: -1418.488 where: short stacking energy: -581.265 Base-Backbone interact. energy: -4.199 local terms energy: -662.250204 where: bonds (distance) C4'-P energy: -116.065 bonds (distance) P-C4' energy: -126.106 flat angles C4'-P-C4' energy: -137.024 flat angles P-C4'-P energy: -100.370 tors. eta vs tors. theta energy: -182.685 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2053.631381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.631381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.312109 (E_RNA) where: Base-Base interactions energy: -1411.147 where: short stacking energy: -596.945 Base-Backbone interact. energy: -0.267 local terms energy: -650.897550 where: bonds (distance) C4'-P energy: -128.447 bonds (distance) P-C4' energy: -125.088 flat angles C4'-P-C4' energy: -132.805 flat angles P-C4'-P energy: -83.284 tors. eta vs tors. theta energy: -181.274 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1987.925734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.925734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.689038 (E_RNA) where: Base-Base interactions energy: -1359.475 where: short stacking energy: -551.458 Base-Backbone interact. energy: -1.673 local terms energy: -632.540871 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -120.743 flat angles C4'-P-C4' energy: -120.270 flat angles P-C4'-P energy: -94.351 tors. eta vs tors. theta energy: -175.387 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1942.841778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.841778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.382313 (E_RNA) where: Base-Base interactions energy: -1349.409 where: short stacking energy: -566.098 Base-Backbone interact. energy: -1.160 local terms energy: -603.813402 where: bonds (distance) C4'-P energy: -102.803 bonds (distance) P-C4' energy: -110.725 flat angles C4'-P-C4' energy: -128.800 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -172.120 Dist. restrs. and SS energy: 11.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1830.950593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.950593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.416552 (E_RNA) where: Base-Base interactions energy: -1241.039 where: short stacking energy: -516.760 Base-Backbone interact. energy: -2.640 local terms energy: -591.738475 where: bonds (distance) C4'-P energy: -119.024 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -126.983 flat angles P-C4'-P energy: -68.499 tors. eta vs tors. theta energy: -159.609 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1683.547080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.547080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.673840 (E_RNA) where: Base-Base interactions energy: -1154.576 where: short stacking energy: -497.784 Base-Backbone interact. energy: 6.442 local terms energy: -544.539960 where: bonds (distance) C4'-P energy: -99.129 bonds (distance) P-C4' energy: -95.252 flat angles C4'-P-C4' energy: -111.128 flat angles P-C4'-P energy: -90.021 tors. eta vs tors. theta energy: -149.010 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1618.045085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.045085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.253426 (E_RNA) where: Base-Base interactions energy: -1089.261 where: short stacking energy: -467.996 Base-Backbone interact. energy: -3.367 local terms energy: -535.625183 where: bonds (distance) C4'-P energy: -92.822 bonds (distance) P-C4' energy: -108.644 flat angles C4'-P-C4' energy: -125.546 flat angles P-C4'-P energy: -74.331 tors. eta vs tors. theta energy: -134.282 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1500.114794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.114794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.084943 (E_RNA) where: Base-Base interactions energy: -1035.886 where: short stacking energy: -434.310 Base-Backbone interact. energy: -2.125 local terms energy: -476.073435 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -106.542 flat angles C4'-P-C4' energy: -110.124 flat angles P-C4'-P energy: -69.261 tors. eta vs tors. theta energy: -120.846 Dist. restrs. and SS energy: 13.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1408.352806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.352806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.120321 (E_RNA) where: Base-Base interactions energy: -940.020 where: short stacking energy: -389.811 Base-Backbone interact. energy: -0.825 local terms energy: -475.274930 where: bonds (distance) C4'-P energy: -93.111 bonds (distance) P-C4' energy: -115.840 flat angles C4'-P-C4' energy: -111.997 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -103.028 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2173.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.263917 (E_RNA) where: Base-Base interactions energy: -1490.007 where: short stacking energy: -632.776 Base-Backbone interact. energy: -2.562 local terms energy: -682.695102 where: bonds (distance) C4'-P energy: -117.935 bonds (distance) P-C4' energy: -123.912 flat angles C4'-P-C4' energy: -139.163 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -201.613 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2070.110488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.110488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.835590 (E_RNA) where: Base-Base interactions energy: -1429.164 where: short stacking energy: -587.362 Base-Backbone interact. energy: -3.113 local terms energy: -640.559087 where: bonds (distance) C4'-P energy: -127.917 bonds (distance) P-C4' energy: -105.065 flat angles C4'-P-C4' energy: -132.489 flat angles P-C4'-P energy: -87.484 tors. eta vs tors. theta energy: -187.604 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2023.720103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.720103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.699037 (E_RNA) where: Base-Base interactions energy: -1385.273 where: short stacking energy: -564.439 Base-Backbone interact. energy: -1.213 local terms energy: -644.213023 where: bonds (distance) C4'-P energy: -121.545 bonds (distance) P-C4' energy: -122.578 flat angles C4'-P-C4' energy: -134.015 flat angles P-C4'-P energy: -81.320 tors. eta vs tors. theta energy: -184.754 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: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1956.434617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.434617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.192880 (E_RNA) where: Base-Base interactions energy: -1330.353 where: short stacking energy: -574.538 Base-Backbone interact. energy: -1.846 local terms energy: -629.993706 where: bonds (distance) C4'-P energy: -112.028 bonds (distance) P-C4' energy: -113.187 flat angles C4'-P-C4' energy: -133.525 flat angles P-C4'-P energy: -92.292 tors. eta vs tors. theta energy: -178.961 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1911.659223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.659223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.833129 (E_RNA) where: Base-Base interactions energy: -1317.633 where: short stacking energy: -545.406 Base-Backbone interact. energy: -1.445 local terms energy: -600.755228 where: bonds (distance) C4'-P energy: -116.216 bonds (distance) P-C4' energy: -104.501 flat angles C4'-P-C4' energy: -124.871 flat angles P-C4'-P energy: -88.275 tors. eta vs tors. theta energy: -166.892 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: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1865.565582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.565582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.084940 (E_RNA) where: Base-Base interactions energy: -1294.736 where: short stacking energy: -552.431 Base-Backbone interact. energy: -1.251 local terms energy: -573.097839 where: bonds (distance) C4'-P energy: -94.653 bonds (distance) P-C4' energy: -102.432 flat angles C4'-P-C4' energy: -129.172 flat angles P-C4'-P energy: -79.565 tors. eta vs tors. theta energy: -167.276 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1717.249550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.249550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.991111 (E_RNA) where: Base-Base interactions energy: -1151.485 where: short stacking energy: -510.575 Base-Backbone interact. energy: -3.182 local terms energy: -569.323359 where: bonds (distance) C4'-P energy: -116.580 bonds (distance) P-C4' energy: -94.486 flat angles C4'-P-C4' energy: -114.616 flat angles P-C4'-P energy: -89.709 tors. eta vs tors. theta energy: -153.933 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1549.313833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.313833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.049725 (E_RNA) where: Base-Base interactions energy: -1048.177 where: short stacking energy: -445.354 Base-Backbone interact. energy: -2.538 local terms energy: -506.334647 where: bonds (distance) C4'-P energy: -98.836 bonds (distance) P-C4' energy: -94.045 flat angles C4'-P-C4' energy: -115.852 flat angles P-C4'-P energy: -72.186 tors. eta vs tors. theta energy: -125.415 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1505.018591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.018591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.613031 (E_RNA) where: Base-Base interactions energy: -1047.408 where: short stacking energy: -455.463 Base-Backbone interact. energy: 4.747 local terms energy: -479.951913 where: bonds (distance) C4'-P energy: -95.132 bonds (distance) P-C4' energy: -102.064 flat angles C4'-P-C4' energy: -87.527 flat angles P-C4'-P energy: -66.772 tors. eta vs tors. theta energy: -128.457 Dist. restrs. and SS energy: 17.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1442.589145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.589145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.008369 (E_RNA) where: Base-Base interactions energy: -1007.545 where: short stacking energy: -420.420 Base-Backbone interact. energy: 7.426 local terms energy: -450.889144 where: bonds (distance) C4'-P energy: -73.028 bonds (distance) P-C4' energy: -87.215 flat angles C4'-P-C4' energy: -118.517 flat angles P-C4'-P energy: -69.567 tors. eta vs tors. theta energy: -102.561 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2177.341598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.341598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.101249 (E_RNA) where: Base-Base interactions energy: -1502.614 where: short stacking energy: -639.593 Base-Backbone interact. energy: 2.480 local terms energy: -678.966832 where: bonds (distance) C4'-P energy: -125.374 bonds (distance) P-C4' energy: -119.281 flat angles C4'-P-C4' energy: -140.705 flat angles P-C4'-P energy: -97.887 tors. eta vs tors. theta energy: -195.720 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: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2060.678472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.678472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.755389 (E_RNA) where: Base-Base interactions energy: -1383.920 where: short stacking energy: -590.752 Base-Backbone interact. energy: -0.660 local terms energy: -684.175569 where: bonds (distance) C4'-P energy: -131.318 bonds (distance) P-C4' energy: -133.039 flat angles C4'-P-C4' energy: -141.834 flat angles P-C4'-P energy: -81.437 tors. eta vs tors. theta energy: -196.547 Dist. restrs. and SS energy: 8.077 (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: 65 Temperature: 1.000000 Total energy: -2023.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.110101 (E_RNA) where: Base-Base interactions energy: -1387.310 where: short stacking energy: -563.560 Base-Backbone interact. energy: -3.841 local terms energy: -634.958768 where: bonds (distance) C4'-P energy: -109.306 bonds (distance) P-C4' energy: -111.338 flat angles C4'-P-C4' energy: -147.649 flat angles P-C4'-P energy: -96.381 tors. eta vs tors. theta energy: -170.284 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1950.087932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.087932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.867096 (E_RNA) where: Base-Base interactions energy: -1312.922 where: short stacking energy: -567.987 Base-Backbone interact. energy: -0.493 local terms energy: -643.451861 where: bonds (distance) C4'-P energy: -113.794 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -139.228 flat angles P-C4'-P energy: -87.282 tors. eta vs tors. theta energy: -180.198 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1871.766401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.766401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.384402 (E_RNA) where: Base-Base interactions energy: -1281.357 where: short stacking energy: -531.323 Base-Backbone interact. energy: -3.297 local terms energy: -598.730582 where: bonds (distance) C4'-P energy: -111.040 bonds (distance) P-C4' energy: -96.584 flat angles C4'-P-C4' energy: -129.077 flat angles P-C4'-P energy: -85.352 tors. eta vs tors. theta energy: -176.678 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1807.859914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.859914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.145152 (E_RNA) where: Base-Base interactions energy: -1224.176 where: short stacking energy: -534.730 Base-Backbone interact. energy: 0.400 local terms energy: -586.368192 where: bonds (distance) C4'-P energy: -110.754 bonds (distance) P-C4' energy: -102.758 flat angles C4'-P-C4' energy: -129.393 flat angles P-C4'-P energy: -78.107 tors. eta vs tors. theta energy: -165.357 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: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1661.675013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.675013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.774184 (E_RNA) where: Base-Base interactions energy: -1133.518 where: short stacking energy: -476.339 Base-Backbone interact. energy: -1.896 local terms energy: -533.360061 where: bonds (distance) C4'-P energy: -104.953 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -116.037 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -142.329 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1533.413273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.413273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.181948 (E_RNA) where: Base-Base interactions energy: -1024.458 where: short stacking energy: -411.476 Base-Backbone interact. energy: -1.405 local terms energy: -513.318194 where: bonds (distance) C4'-P energy: -94.202 bonds (distance) P-C4' energy: -107.457 flat angles C4'-P-C4' energy: -117.458 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -112.739 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1552.081967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.081967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.848582 (E_RNA) where: Base-Base interactions energy: -1062.341 where: short stacking energy: -431.191 Base-Backbone interact. energy: -3.735 local terms energy: -492.772567 where: bonds (distance) C4'-P energy: -102.143 bonds (distance) P-C4' energy: -87.058 flat angles C4'-P-C4' energy: -104.763 flat angles P-C4'-P energy: -64.412 tors. eta vs tors. theta energy: -134.397 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1435.412207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.412207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.106215 (E_RNA) where: Base-Base interactions energy: -983.776 where: short stacking energy: -397.708 Base-Backbone interact. energy: -2.338 local terms energy: -462.992057 where: bonds (distance) C4'-P energy: -76.488 bonds (distance) P-C4' energy: -104.814 flat angles C4'-P-C4' energy: -91.918 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -136.246 Dist. restrs. and SS energy: 13.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2163.018509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.018509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.281024 (E_RNA) where: Base-Base interactions energy: -1513.336 where: short stacking energy: -605.371 Base-Backbone interact. energy: -1.728 local terms energy: -650.216150 where: bonds (distance) C4'-P energy: -121.455 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -122.993 flat angles P-C4'-P energy: -103.103 tors. eta vs tors. theta energy: -183.302 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2066.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.692346 (E_RNA) where: Base-Base interactions energy: -1423.268 where: short stacking energy: -590.304 Base-Backbone interact. energy: 0.167 local terms energy: -650.591424 where: bonds (distance) C4'-P energy: -110.148 bonds (distance) P-C4' energy: -133.061 flat angles C4'-P-C4' energy: -135.199 flat angles P-C4'-P energy: -82.778 tors. eta vs tors. theta energy: -189.405 Dist. restrs. and SS energy: 7.656 (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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2039.788716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.788716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.543517 (E_RNA) where: Base-Base interactions energy: -1415.732 where: short stacking energy: -587.671 Base-Backbone interact. energy: -0.148 local terms energy: -627.664019 where: bonds (distance) C4'-P energy: -117.756 bonds (distance) P-C4' energy: -98.218 flat angles C4'-P-C4' energy: -136.725 flat angles P-C4'-P energy: -82.821 tors. eta vs tors. theta energy: -192.145 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1914.121181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.121181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.941795 (E_RNA) where: Base-Base interactions energy: -1310.260 where: short stacking energy: -560.607 Base-Backbone interact. energy: -2.401 local terms energy: -612.280864 where: bonds (distance) C4'-P energy: -103.557 bonds (distance) P-C4' energy: -104.402 flat angles C4'-P-C4' energy: -127.285 flat angles P-C4'-P energy: -96.774 tors. eta vs tors. theta energy: -180.263 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1914.618663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.618663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.196066 (E_RNA) where: Base-Base interactions energy: -1342.598 where: short stacking energy: -527.583 Base-Backbone interact. energy: -2.671 local terms energy: -578.927005 where: bonds (distance) C4'-P energy: -89.674 bonds (distance) P-C4' energy: -114.015 flat angles C4'-P-C4' energy: -134.222 flat angles P-C4'-P energy: -66.030 tors. eta vs tors. theta energy: -174.986 Dist. restrs. and SS energy: 9.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1795.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.621084 (E_RNA) where: Base-Base interactions energy: -1231.518 where: short stacking energy: -519.312 Base-Backbone interact. energy: -1.962 local terms energy: -567.141421 where: bonds (distance) C4'-P energy: -85.317 bonds (distance) P-C4' energy: -123.858 flat angles C4'-P-C4' energy: -111.951 flat angles P-C4'-P energy: -82.646 tors. eta vs tors. theta energy: -163.369 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1668.955972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.955972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.664574 (E_RNA) where: Base-Base interactions energy: -1130.545 where: short stacking energy: -486.059 Base-Backbone interact. energy: -3.562 local terms energy: -539.556878 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -89.541 flat angles C4'-P-C4' energy: -119.192 flat angles P-C4'-P energy: -79.640 tors. eta vs tors. theta energy: -131.691 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1624.860877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.860877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.922563 (E_RNA) where: Base-Base interactions energy: -1104.112 where: short stacking energy: -465.453 Base-Backbone interact. energy: 0.343 local terms energy: -526.154051 where: bonds (distance) C4'-P energy: -95.892 bonds (distance) P-C4' energy: -120.198 flat angles C4'-P-C4' energy: -112.147 flat angles P-C4'-P energy: -57.120 tors. eta vs tors. theta energy: -140.796 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1530.346999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.346999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.861295 (E_RNA) where: Base-Base interactions energy: -1009.410 where: short stacking energy: -427.935 Base-Backbone interact. energy: -5.147 local terms energy: -525.304681 where: bonds (distance) C4'-P energy: -102.877 bonds (distance) P-C4' energy: -122.733 flat angles C4'-P-C4' energy: -105.951 flat angles P-C4'-P energy: -78.021 tors. eta vs tors. theta energy: -115.722 Dist. restrs. and SS energy: 9.514 (S_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: 66 Temperature: 1.350000 Total energy: -1471.550785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.550785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.785540 (E_RNA) where: Base-Base interactions energy: -999.260 where: short stacking energy: -411.995 Base-Backbone interact. energy: -2.208 local terms energy: -484.317504 where: bonds (distance) C4'-P energy: -77.530 bonds (distance) P-C4' energy: -96.818 flat angles C4'-P-C4' energy: -118.974 flat angles P-C4'-P energy: -77.242 tors. eta vs tors. theta energy: -113.754 Dist. restrs. and SS energy: 14.235 (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: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2177.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.673146 (E_RNA) where: Base-Base interactions energy: -1507.756 where: short stacking energy: -615.058 Base-Backbone interact. energy: -2.936 local terms energy: -668.980879 where: bonds (distance) C4'-P energy: -132.194 bonds (distance) P-C4' energy: -124.874 flat angles C4'-P-C4' energy: -135.527 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -193.503 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2103.200601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.200601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.266152 (E_RNA) where: Base-Base interactions energy: -1444.254 where: short stacking energy: -626.584 Base-Backbone interact. energy: -2.726 local terms energy: -663.285933 where: bonds (distance) C4'-P energy: -130.733 bonds (distance) P-C4' energy: -116.798 flat angles C4'-P-C4' energy: -139.525 flat angles P-C4'-P energy: -84.123 tors. eta vs tors. theta energy: -192.107 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2051.322990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.322990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.023593 (E_RNA) where: Base-Base interactions energy: -1394.524 where: short stacking energy: -614.388 Base-Backbone interact. energy: -1.718 local terms energy: -657.781471 where: bonds (distance) C4'-P energy: -130.021 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -145.151 flat angles P-C4'-P energy: -86.215 tors. eta vs tors. theta energy: -188.965 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: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1915.207002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.207002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.654591 (E_RNA) where: Base-Base interactions energy: -1324.867 where: short stacking energy: -568.066 Base-Backbone interact. energy: 2.588 local terms energy: -602.375509 where: bonds (distance) C4'-P energy: -109.978 bonds (distance) P-C4' energy: -100.945 flat angles C4'-P-C4' energy: -128.164 flat angles P-C4'-P energy: -87.614 tors. eta vs tors. theta energy: -175.674 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1933.268093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.268093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.872432 (E_RNA) where: Base-Base interactions energy: -1353.499 where: short stacking energy: -539.114 Base-Backbone interact. energy: -2.072 local terms energy: -586.300857 where: bonds (distance) C4'-P energy: -94.642 bonds (distance) P-C4' energy: -104.063 flat angles C4'-P-C4' energy: -132.410 flat angles P-C4'-P energy: -79.462 tors. eta vs tors. theta energy: -175.723 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1812.900107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.900107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.515771 (E_RNA) where: Base-Base interactions energy: -1239.709 where: short stacking energy: -507.883 Base-Backbone interact. energy: 0.122 local terms energy: -575.928854 where: bonds (distance) C4'-P energy: -104.923 bonds (distance) P-C4' energy: -102.875 flat angles C4'-P-C4' energy: -128.444 flat angles P-C4'-P energy: -71.436 tors. eta vs tors. theta energy: -168.251 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1687.360990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.360990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.887287 (E_RNA) where: Base-Base interactions energy: -1173.056 where: short stacking energy: -487.405 Base-Backbone interact. energy: 1.858 local terms energy: -521.689474 where: bonds (distance) C4'-P energy: -94.805 bonds (distance) P-C4' energy: -92.551 flat angles C4'-P-C4' energy: -115.695 flat angles P-C4'-P energy: -73.491 tors. eta vs tors. theta energy: -145.147 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1598.627723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.627723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.524201 (E_RNA) where: Base-Base interactions energy: -1071.216 where: short stacking energy: -430.648 Base-Backbone interact. energy: -4.022 local terms energy: -527.286098 where: bonds (distance) C4'-P energy: -101.498 bonds (distance) P-C4' energy: -106.047 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -66.934 tors. eta vs tors. theta energy: -139.792 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: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1542.358779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.358779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.905235 (E_RNA) where: Base-Base interactions energy: -1056.915 where: short stacking energy: -439.272 Base-Backbone interact. energy: -1.399 local terms energy: -496.590927 where: bonds (distance) C4'-P energy: -97.775 bonds (distance) P-C4' energy: -92.877 flat angles C4'-P-C4' energy: -113.623 flat angles P-C4'-P energy: -73.758 tors. eta vs tors. theta energy: -118.558 Dist. restrs. and SS energy: 12.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1448.781202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.781202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.614050 (E_RNA) where: Base-Base interactions energy: -993.500 where: short stacking energy: -420.854 Base-Backbone interact. energy: -0.835 local terms energy: -475.279122 where: bonds (distance) C4'-P energy: -81.111 bonds (distance) P-C4' energy: -89.864 flat angles C4'-P-C4' energy: -108.790 flat angles P-C4'-P energy: -68.608 tors. eta vs tors. theta energy: -126.905 Dist. restrs. and SS energy: 20.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2178.490994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.490994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.002689 (E_RNA) where: Base-Base interactions energy: -1491.378 where: short stacking energy: -628.931 Base-Backbone interact. energy: -4.417 local terms energy: -685.207708 where: bonds (distance) C4'-P energy: -126.819 bonds (distance) P-C4' energy: -116.439 flat angles C4'-P-C4' energy: -141.248 flat angles P-C4'-P energy: -103.943 tors. eta vs tors. theta energy: -196.759 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: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2094.715954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.715954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.344622 (E_RNA) where: Base-Base interactions energy: -1427.592 where: short stacking energy: -602.642 Base-Backbone interact. energy: -3.793 local terms energy: -669.959336 where: bonds (distance) C4'-P energy: -125.904 bonds (distance) P-C4' energy: -119.675 flat angles C4'-P-C4' energy: -132.633 flat angles P-C4'-P energy: -102.060 tors. eta vs tors. theta energy: -189.688 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2044.034916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.034916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.903624 (E_RNA) where: Base-Base interactions energy: -1399.882 where: short stacking energy: -592.809 Base-Backbone interact. energy: -2.245 local terms energy: -644.776698 where: bonds (distance) C4'-P energy: -122.026 bonds (distance) P-C4' energy: -112.794 flat angles C4'-P-C4' energy: -137.803 flat angles P-C4'-P energy: -91.267 tors. eta vs tors. theta energy: -180.887 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1892.720294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.720294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.620295 (E_RNA) where: Base-Base interactions energy: -1299.886 where: short stacking energy: -540.961 Base-Backbone interact. energy: -2.325 local terms energy: -603.409381 where: bonds (distance) C4'-P energy: -106.208 bonds (distance) P-C4' energy: -108.740 flat angles C4'-P-C4' energy: -126.524 flat angles P-C4'-P energy: -101.134 tors. eta vs tors. theta energy: -160.803 Dist. restrs. and SS energy: 12.900 (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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1957.795050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.795050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.058615 (E_RNA) where: Base-Base interactions energy: -1367.124 where: short stacking energy: -562.301 Base-Backbone interact. energy: -3.241 local terms energy: -596.692942 where: bonds (distance) C4'-P energy: -116.036 bonds (distance) P-C4' energy: -95.271 flat angles C4'-P-C4' energy: -121.714 flat angles P-C4'-P energy: -88.807 tors. eta vs tors. theta energy: -174.865 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1816.083691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.083691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.488857 (E_RNA) where: Base-Base interactions energy: -1234.711 where: short stacking energy: -538.915 Base-Backbone interact. energy: -2.970 local terms energy: -582.808040 where: bonds (distance) C4'-P energy: -109.210 bonds (distance) P-C4' energy: -108.206 flat angles C4'-P-C4' energy: -125.302 flat angles P-C4'-P energy: -81.629 tors. eta vs tors. theta energy: -158.461 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1689.869606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.869606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.652296 (E_RNA) where: Base-Base interactions energy: -1136.212 where: short stacking energy: -478.774 Base-Backbone interact. energy: 1.761 local terms energy: -562.201519 where: bonds (distance) C4'-P energy: -92.927 bonds (distance) P-C4' energy: -114.875 flat angles C4'-P-C4' energy: -130.634 flat angles P-C4'-P energy: -77.105 tors. eta vs tors. theta energy: -146.661 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1573.179050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.179050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.974111 (E_RNA) where: Base-Base interactions energy: -1038.767 where: short stacking energy: -456.393 Base-Backbone interact. energy: -1.268 local terms energy: -547.938316 where: bonds (distance) C4'-P energy: -99.226 bonds (distance) P-C4' energy: -105.663 flat angles C4'-P-C4' energy: -121.647 flat angles P-C4'-P energy: -73.320 tors. eta vs tors. theta energy: -148.083 Dist. restrs. and SS energy: 14.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1419.504203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.504203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.743848 (E_RNA) where: Base-Base interactions energy: -982.550 where: short stacking energy: -393.153 Base-Backbone interact. energy: -1.578 local terms energy: -451.616367 where: bonds (distance) C4'-P energy: -86.140 bonds (distance) P-C4' energy: -98.798 flat angles C4'-P-C4' energy: -105.948 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -102.192 Dist. restrs. and SS energy: 16.240 (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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1415.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.667734 (E_RNA) where: Base-Base interactions energy: -982.898 where: short stacking energy: -421.211 Base-Backbone interact. energy: 11.401 local terms energy: -459.170046 where: bonds (distance) C4'-P energy: -84.979 bonds (distance) P-C4' energy: -84.915 flat angles C4'-P-C4' energy: -93.237 flat angles P-C4'-P energy: -69.636 tors. eta vs tors. theta energy: -126.403 Dist. restrs. and SS energy: 15.561 (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: 69 Temperature: 0.900000 Total energy: -2156.259131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.259131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.359867 (E_RNA) where: Base-Base interactions energy: -1484.139 where: short stacking energy: -631.498 Base-Backbone interact. energy: -1.848 local terms energy: -672.372955 where: bonds (distance) C4'-P energy: -119.656 bonds (distance) P-C4' energy: -122.583 flat angles C4'-P-C4' energy: -138.899 flat angles P-C4'-P energy: -94.540 tors. eta vs tors. theta energy: -196.695 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2077.714306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.714306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.132632 (E_RNA) where: Base-Base interactions energy: -1430.699 where: short stacking energy: -580.676 Base-Backbone interact. energy: -1.101 local terms energy: -653.332062 where: bonds (distance) C4'-P energy: -112.132 bonds (distance) P-C4' energy: -122.606 flat angles C4'-P-C4' energy: -133.576 flat angles P-C4'-P energy: -91.831 tors. eta vs tors. theta energy: -193.188 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2014.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.798096 (E_RNA) where: Base-Base interactions energy: -1382.583 where: short stacking energy: -576.841 Base-Backbone interact. energy: -2.956 local terms energy: -631.259239 where: bonds (distance) C4'-P energy: -113.965 bonds (distance) P-C4' energy: -122.396 flat angles C4'-P-C4' energy: -121.883 flat angles P-C4'-P energy: -89.864 tors. eta vs tors. theta energy: -183.151 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1938.662710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.662710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.117070 (E_RNA) where: Base-Base interactions energy: -1328.736 where: short stacking energy: -570.838 Base-Backbone interact. energy: -5.312 local terms energy: -617.069500 where: bonds (distance) C4'-P energy: -118.218 bonds (distance) P-C4' energy: -95.289 flat angles C4'-P-C4' energy: -138.337 flat angles P-C4'-P energy: -91.096 tors. eta vs tors. theta energy: -174.130 Dist. restrs. and SS energy: 12.454 (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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1930.618340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.618340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.614911 (E_RNA) where: Base-Base interactions energy: -1325.135 where: short stacking energy: -557.747 Base-Backbone interact. energy: 0.634 local terms energy: -615.114236 where: bonds (distance) C4'-P energy: -102.045 bonds (distance) P-C4' energy: -107.820 flat angles C4'-P-C4' energy: -140.894 flat angles P-C4'-P energy: -87.939 tors. eta vs tors. theta energy: -176.417 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1838.574465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.574465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.145749 (E_RNA) where: Base-Base interactions energy: -1258.883 where: short stacking energy: -543.411 Base-Backbone interact. energy: -1.588 local terms energy: -579.674288 where: bonds (distance) C4'-P energy: -94.690 bonds (distance) P-C4' energy: -95.733 flat angles C4'-P-C4' energy: -131.498 flat angles P-C4'-P energy: -91.073 tors. eta vs tors. theta energy: -166.680 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1708.857625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.857625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.774072 (E_RNA) where: Base-Base interactions energy: -1153.336 where: short stacking energy: -496.050 Base-Backbone interact. energy: -2.524 local terms energy: -561.914020 where: bonds (distance) C4'-P energy: -88.864 bonds (distance) P-C4' energy: -111.023 flat angles C4'-P-C4' energy: -129.055 flat angles P-C4'-P energy: -75.491 tors. eta vs tors. theta energy: -157.480 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1631.638999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.638999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.606140 (E_RNA) where: Base-Base interactions energy: -1116.539 where: short stacking energy: -477.852 Base-Backbone interact. energy: -4.281 local terms energy: -516.786006 where: bonds (distance) C4'-P energy: -103.937 bonds (distance) P-C4' energy: -84.901 flat angles C4'-P-C4' energy: -113.401 flat angles P-C4'-P energy: -80.238 tors. eta vs tors. theta energy: -134.309 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1453.862837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.862837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.847708 (E_RNA) where: Base-Base interactions energy: -998.408 where: short stacking energy: -412.278 Base-Backbone interact. energy: 2.410 local terms energy: -469.849965 where: bonds (distance) C4'-P energy: -88.249 bonds (distance) P-C4' energy: -100.649 flat angles C4'-P-C4' energy: -91.623 flat angles P-C4'-P energy: -63.218 tors. eta vs tors. theta energy: -126.112 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1417.478512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.478512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.636012 (E_RNA) where: Base-Base interactions energy: -947.971 where: short stacking energy: -378.900 Base-Backbone interact. energy: -0.061 local terms energy: -490.603959 where: bonds (distance) C4'-P energy: -101.262 bonds (distance) P-C4' energy: -92.004 flat angles C4'-P-C4' energy: -112.595 flat angles P-C4'-P energy: -74.523 tors. eta vs tors. theta energy: -110.220 Dist. restrs. and SS energy: 21.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2165.544754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.544754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.872383 (E_RNA) where: Base-Base interactions energy: -1501.576 where: short stacking energy: -628.525 Base-Backbone interact. energy: -2.967 local terms energy: -662.328667 where: bonds (distance) C4'-P energy: -115.136 bonds (distance) P-C4' energy: -121.776 flat angles C4'-P-C4' energy: -141.186 flat angles P-C4'-P energy: -95.374 tors. eta vs tors. theta energy: -188.857 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2113.214129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.214129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.211797 (E_RNA) where: Base-Base interactions energy: -1431.488 where: short stacking energy: -613.902 Base-Backbone interact. energy: -3.436 local terms energy: -686.288435 where: bonds (distance) C4'-P energy: -123.637 bonds (distance) P-C4' energy: -124.625 flat angles C4'-P-C4' energy: -137.544 flat angles P-C4'-P energy: -109.631 tors. eta vs tors. theta energy: -190.852 Dist. restrs. and SS energy: 7.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2054.058654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.058654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.195084 (E_RNA) where: Base-Base interactions energy: -1374.789 where: short stacking energy: -566.635 Base-Backbone interact. energy: -2.345 local terms energy: -680.061599 where: bonds (distance) C4'-P energy: -129.019 bonds (distance) P-C4' energy: -138.554 flat angles C4'-P-C4' energy: -130.256 flat angles P-C4'-P energy: -98.808 tors. eta vs tors. theta energy: -183.425 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2009.522421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.522421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.223371 (E_RNA) where: Base-Base interactions energy: -1399.832 where: short stacking energy: -614.438 Base-Backbone interact. energy: -1.997 local terms energy: -617.394704 where: bonds (distance) C4'-P energy: -109.932 bonds (distance) P-C4' energy: -105.808 flat angles C4'-P-C4' energy: -129.258 flat angles P-C4'-P energy: -82.516 tors. eta vs tors. theta energy: -189.881 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1899.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.752345 (E_RNA) where: Base-Base interactions energy: -1293.596 where: short stacking energy: -531.911 Base-Backbone interact. energy: -3.253 local terms energy: -610.903907 where: bonds (distance) C4'-P energy: -98.853 bonds (distance) P-C4' energy: -122.844 flat angles C4'-P-C4' energy: -139.393 flat angles P-C4'-P energy: -79.203 tors. eta vs tors. theta energy: -170.611 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1817.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.591581 (E_RNA) where: Base-Base interactions energy: -1234.746 where: short stacking energy: -496.781 Base-Backbone interact. energy: -3.316 local terms energy: -582.529212 where: bonds (distance) C4'-P energy: -115.723 bonds (distance) P-C4' energy: -96.271 flat angles C4'-P-C4' energy: -127.200 flat angles P-C4'-P energy: -77.815 tors. eta vs tors. theta energy: -165.522 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: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1710.847889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.847889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.648784 (E_RNA) where: Base-Base interactions energy: -1155.934 where: short stacking energy: -478.134 Base-Backbone interact. energy: 3.279 local terms energy: -570.993495 where: bonds (distance) C4'-P energy: -99.199 bonds (distance) P-C4' energy: -120.349 flat angles C4'-P-C4' energy: -125.989 flat angles P-C4'-P energy: -83.715 tors. eta vs tors. theta energy: -141.741 Dist. restrs. and SS energy: 12.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1570.472721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.472721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.130006 (E_RNA) where: Base-Base interactions energy: -1081.611 where: short stacking energy: -458.561 Base-Backbone interact. energy: -0.320 local terms energy: -497.198649 where: bonds (distance) C4'-P energy: -103.681 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -112.344 flat angles P-C4'-P energy: -68.190 tors. eta vs tors. theta energy: -125.807 Dist. restrs. and SS energy: 8.657 (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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1463.872883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.872883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.286092 (E_RNA) where: Base-Base interactions energy: -1009.183 where: short stacking energy: -413.487 Base-Backbone interact. energy: 0.025 local terms energy: -463.128152 where: bonds (distance) C4'-P energy: -83.539 bonds (distance) P-C4' energy: -101.210 flat angles C4'-P-C4' energy: -110.580 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -116.327 Dist. restrs. and SS energy: 8.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1431.513643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.513643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.645971 (E_RNA) where: Base-Base interactions energy: -972.741 where: short stacking energy: -388.833 Base-Backbone interact. energy: -4.746 local terms energy: -466.159070 where: bonds (distance) C4'-P energy: -87.317 bonds (distance) P-C4' energy: -97.451 flat angles C4'-P-C4' energy: -100.685 flat angles P-C4'-P energy: -73.950 tors. eta vs tors. theta energy: -106.757 Dist. restrs. and SS energy: 12.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2176.466569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.466569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.507968 (E_RNA) where: Base-Base interactions energy: -1504.368 where: short stacking energy: -622.445 Base-Backbone interact. energy: 0.316 local terms energy: -675.456646 where: bonds (distance) C4'-P energy: -121.173 bonds (distance) P-C4' energy: -121.466 flat angles C4'-P-C4' energy: -134.520 flat angles P-C4'-P energy: -102.060 tors. eta vs tors. theta energy: -196.237 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2096.695185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.695185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.623783 (E_RNA) where: Base-Base interactions energy: -1415.543 where: short stacking energy: -588.355 Base-Backbone interact. energy: -4.220 local terms energy: -683.860463 where: bonds (distance) C4'-P energy: -121.643 bonds (distance) P-C4' energy: -121.562 flat angles C4'-P-C4' energy: -151.036 flat angles P-C4'-P energy: -95.476 tors. eta vs tors. theta energy: -194.144 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2014.775833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.775833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.073888 (E_RNA) where: Base-Base interactions energy: -1383.064 where: short stacking energy: -563.746 Base-Backbone interact. energy: -1.787 local terms energy: -632.222838 where: bonds (distance) C4'-P energy: -121.410 bonds (distance) P-C4' energy: -115.973 flat angles C4'-P-C4' energy: -136.152 flat angles P-C4'-P energy: -78.951 tors. eta vs tors. theta energy: -179.737 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1968.906332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.906332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.066461 (E_RNA) where: Base-Base interactions energy: -1353.836 where: short stacking energy: -560.792 Base-Backbone interact. energy: 3.778 local terms energy: -628.008260 where: bonds (distance) C4'-P energy: -121.904 bonds (distance) P-C4' energy: -118.081 flat angles C4'-P-C4' energy: -124.003 flat angles P-C4'-P energy: -80.657 tors. eta vs tors. theta energy: -183.364 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1868.149920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.149920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.718476 (E_RNA) where: Base-Base interactions energy: -1275.356 where: short stacking energy: -513.752 Base-Backbone interact. energy: -3.550 local terms energy: -598.811990 where: bonds (distance) C4'-P energy: -119.600 bonds (distance) P-C4' energy: -106.883 flat angles C4'-P-C4' energy: -135.996 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -163.082 Dist. restrs. and SS energy: 9.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1843.528923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.528923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.194826 (E_RNA) where: Base-Base interactions energy: -1271.015 where: short stacking energy: -540.338 Base-Backbone interact. energy: -0.568 local terms energy: -574.612435 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -116.253 flat angles C4'-P-C4' energy: -118.978 flat angles P-C4'-P energy: -84.176 tors. eta vs tors. theta energy: -167.906 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1731.687821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.687821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.531600 (E_RNA) where: Base-Base interactions energy: -1156.862 where: short stacking energy: -494.002 Base-Backbone interact. energy: 1.284 local terms energy: -583.953749 where: bonds (distance) C4'-P energy: -118.789 bonds (distance) P-C4' energy: -105.701 flat angles C4'-P-C4' energy: -117.098 flat angles P-C4'-P energy: -84.547 tors. eta vs tors. theta energy: -157.819 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1576.128249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.128249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.679217 (E_RNA) where: Base-Base interactions energy: -1065.356 where: short stacking energy: -457.045 Base-Backbone interact. energy: -0.116 local terms energy: -519.207299 where: bonds (distance) C4'-P energy: -91.532 bonds (distance) P-C4' energy: -104.739 flat angles C4'-P-C4' energy: -111.220 flat angles P-C4'-P energy: -79.152 tors. eta vs tors. theta energy: -132.564 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1365.190124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.190124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.794653 (E_RNA) where: Base-Base interactions energy: -938.124 where: short stacking energy: -384.829 Base-Backbone interact. energy: 1.403 local terms energy: -449.073757 where: bonds (distance) C4'-P energy: -98.511 bonds (distance) P-C4' energy: -84.295 flat angles C4'-P-C4' energy: -107.892 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -105.518 Dist. restrs. and SS energy: 20.605 (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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1428.586013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.586013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.559294 (E_RNA) where: Base-Base interactions energy: -1006.425 where: short stacking energy: -421.320 Base-Backbone interact. energy: -2.470 local terms energy: -432.664404 where: bonds (distance) C4'-P energy: -86.589 bonds (distance) P-C4' energy: -89.141 flat angles C4'-P-C4' energy: -100.176 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -108.966 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2202.477594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.477594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.373286 (E_RNA) where: Base-Base interactions energy: -1538.210 where: short stacking energy: -624.792 Base-Backbone interact. energy: -0.989 local terms energy: -666.173805 where: bonds (distance) C4'-P energy: -128.052 bonds (distance) P-C4' energy: -111.274 flat angles C4'-P-C4' energy: -146.103 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -198.907 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2104.934233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.934233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.766136 (E_RNA) where: Base-Base interactions energy: -1436.050 where: short stacking energy: -588.740 Base-Backbone interact. energy: -3.849 local terms energy: -672.867182 where: bonds (distance) C4'-P energy: -123.189 bonds (distance) P-C4' energy: -120.513 flat angles C4'-P-C4' energy: -142.006 flat angles P-C4'-P energy: -88.020 tors. eta vs tors. theta energy: -199.141 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2036.690971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.690971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.566013 (E_RNA) where: Base-Base interactions energy: -1372.815 where: short stacking energy: -572.499 Base-Backbone interact. energy: -4.932 local terms energy: -660.818586 where: bonds (distance) C4'-P energy: -121.693 bonds (distance) P-C4' energy: -124.118 flat angles C4'-P-C4' energy: -138.922 flat angles P-C4'-P energy: -89.636 tors. eta vs tors. theta energy: -186.449 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1950.073637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.073637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.431312 (E_RNA) where: Base-Base interactions energy: -1340.942 where: short stacking energy: -553.733 Base-Backbone interact. energy: 0.634 local terms energy: -618.123156 where: bonds (distance) C4'-P energy: -122.174 bonds (distance) P-C4' energy: -114.171 flat angles C4'-P-C4' energy: -124.468 flat angles P-C4'-P energy: -83.862 tors. eta vs tors. theta energy: -173.448 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1850.056278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.056278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.857602 (E_RNA) where: Base-Base interactions energy: -1266.641 where: short stacking energy: -519.987 Base-Backbone interact. energy: -3.894 local terms energy: -585.322785 where: bonds (distance) C4'-P energy: -113.379 bonds (distance) P-C4' energy: -103.733 flat angles C4'-P-C4' energy: -121.458 flat angles P-C4'-P energy: -89.895 tors. eta vs tors. theta energy: -156.858 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1834.522569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.522569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.956559 (E_RNA) where: Base-Base interactions energy: -1215.765 where: short stacking energy: -490.843 Base-Backbone interact. energy: -2.677 local terms energy: -618.513614 where: bonds (distance) C4'-P energy: -120.673 bonds (distance) P-C4' energy: -117.296 flat angles C4'-P-C4' energy: -119.169 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -170.727 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1627.124532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.124532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.738949 (E_RNA) where: Base-Base interactions energy: -1126.289 where: short stacking energy: -473.706 Base-Backbone interact. energy: 0.632 local terms energy: -509.081663 where: bonds (distance) C4'-P energy: -102.179 bonds (distance) P-C4' energy: -92.829 flat angles C4'-P-C4' energy: -114.650 flat angles P-C4'-P energy: -63.189 tors. eta vs tors. theta energy: -136.235 Dist. restrs. and SS energy: 7.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1576.452312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.452312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.251353 (E_RNA) where: Base-Base interactions energy: -1077.153 where: short stacking energy: -450.061 Base-Backbone interact. energy: 4.906 local terms energy: -513.003672 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -100.523 flat angles C4'-P-C4' energy: -109.395 flat angles P-C4'-P energy: -72.899 tors. eta vs tors. theta energy: -122.857 Dist. restrs. and SS energy: 8.799 (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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1391.113265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.113265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.092362 (E_RNA) where: Base-Base interactions energy: -930.069 where: short stacking energy: -365.422 Base-Backbone interact. energy: 4.929 local terms energy: -479.952341 where: bonds (distance) C4'-P energy: -84.463 bonds (distance) P-C4' energy: -113.520 flat angles C4'-P-C4' energy: -108.147 flat angles P-C4'-P energy: -67.681 tors. eta vs tors. theta energy: -106.142 Dist. restrs. and SS energy: 13.979 (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: 72 Temperature: 1.350000 Total energy: -1447.230079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.230079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.922411 (E_RNA) where: Base-Base interactions energy: -999.619 where: short stacking energy: -398.808 Base-Backbone interact. energy: 7.946 local terms energy: -471.249210 where: bonds (distance) C4'-P energy: -93.765 bonds (distance) P-C4' energy: -99.866 flat angles C4'-P-C4' energy: -107.302 flat angles P-C4'-P energy: -65.117 tors. eta vs tors. theta energy: -105.199 Dist. restrs. and SS energy: 15.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2198.580364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.580364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.386877 (E_RNA) where: Base-Base interactions energy: -1525.791 where: short stacking energy: -646.566 Base-Backbone interact. energy: -3.264 local terms energy: -671.332270 where: bonds (distance) C4'-P energy: -114.423 bonds (distance) P-C4' energy: -132.607 flat angles C4'-P-C4' energy: -139.236 flat angles P-C4'-P energy: -87.066 tors. eta vs tors. theta energy: -198.000 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2072.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.539404 (E_RNA) where: Base-Base interactions energy: -1437.890 where: short stacking energy: -609.741 Base-Backbone interact. energy: -3.475 local terms energy: -633.174142 where: bonds (distance) C4'-P energy: -96.352 bonds (distance) P-C4' energy: -118.689 flat angles C4'-P-C4' energy: -137.698 flat angles P-C4'-P energy: -92.167 tors. eta vs tors. theta energy: -188.268 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: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2063.429139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.429139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.954742 (E_RNA) where: Base-Base interactions energy: -1445.781 where: short stacking energy: -604.886 Base-Backbone interact. energy: -1.615 local terms energy: -624.558642 where: bonds (distance) C4'-P energy: -108.200 bonds (distance) P-C4' energy: -100.617 flat angles C4'-P-C4' energy: -131.314 flat angles P-C4'-P energy: -90.284 tors. eta vs tors. theta energy: -194.144 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1973.611854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.611854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.698650 (E_RNA) where: Base-Base interactions energy: -1381.916 where: short stacking energy: -570.923 Base-Backbone interact. energy: -0.753 local terms energy: -598.029458 where: bonds (distance) C4'-P energy: -111.862 bonds (distance) P-C4' energy: -105.231 flat angles C4'-P-C4' energy: -130.422 flat angles P-C4'-P energy: -75.974 tors. eta vs tors. theta energy: -174.540 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1826.965112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.965112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.233901 (E_RNA) where: Base-Base interactions energy: -1235.345 where: short stacking energy: -519.958 Base-Backbone interact. energy: -0.705 local terms energy: -605.183891 where: bonds (distance) C4'-P energy: -109.442 bonds (distance) P-C4' energy: -124.239 flat angles C4'-P-C4' energy: -132.278 flat angles P-C4'-P energy: -84.703 tors. eta vs tors. theta energy: -154.522 Dist. restrs. and SS energy: 14.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1844.142384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.142384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.983258 (E_RNA) where: Base-Base interactions energy: -1276.004 where: short stacking energy: -534.255 Base-Backbone interact. energy: -1.960 local terms energy: -572.019808 where: bonds (distance) C4'-P energy: -90.789 bonds (distance) P-C4' energy: -111.494 flat angles C4'-P-C4' energy: -120.403 flat angles P-C4'-P energy: -77.426 tors. eta vs tors. theta energy: -171.908 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1614.360612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.360612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.485906 (E_RNA) where: Base-Base interactions energy: -1112.023 where: short stacking energy: -457.390 Base-Backbone interact. energy: -0.413 local terms energy: -514.049929 where: bonds (distance) C4'-P energy: -100.605 bonds (distance) P-C4' energy: -107.041 flat angles C4'-P-C4' energy: -117.504 flat angles P-C4'-P energy: -63.224 tors. eta vs tors. theta energy: -125.676 Dist. restrs. and SS energy: 12.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1567.263944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.263944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.689113 (E_RNA) where: Base-Base interactions energy: -1066.928 where: short stacking energy: -439.969 Base-Backbone interact. energy: -2.856 local terms energy: -503.905606 where: bonds (distance) C4'-P energy: -104.093 bonds (distance) P-C4' energy: -102.421 flat angles C4'-P-C4' energy: -107.526 flat angles P-C4'-P energy: -68.946 tors. eta vs tors. theta energy: -120.919 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1386.682795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.682795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.356671 (E_RNA) where: Base-Base interactions energy: -923.857 where: short stacking energy: -386.816 Base-Backbone interact. energy: -3.261 local terms energy: -471.238376 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -97.034 flat angles C4'-P-C4' energy: -116.170 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -93.737 Dist. restrs. and SS energy: 11.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1443.258010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.258010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.239362 (E_RNA) where: Base-Base interactions energy: -1013.592 where: short stacking energy: -396.690 Base-Backbone interact. energy: 0.369 local terms energy: -440.016248 where: bonds (distance) C4'-P energy: -80.287 bonds (distance) P-C4' energy: -99.607 flat angles C4'-P-C4' energy: -96.052 flat angles P-C4'-P energy: -57.360 tors. eta vs tors. theta energy: -106.710 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2189.959983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.959983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.027571 (E_RNA) where: Base-Base interactions energy: -1482.500 where: short stacking energy: -610.429 Base-Backbone interact. energy: -2.820 local terms energy: -706.707274 where: bonds (distance) C4'-P energy: -127.970 bonds (distance) P-C4' energy: -133.118 flat angles C4'-P-C4' energy: -141.562 flat angles P-C4'-P energy: -98.749 tors. eta vs tors. theta energy: -205.307 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: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2060.457884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.457884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.855752 (E_RNA) where: Base-Base interactions energy: -1406.484 where: short stacking energy: -597.751 Base-Backbone interact. energy: -2.634 local terms energy: -653.737348 where: bonds (distance) C4'-P energy: -117.176 bonds (distance) P-C4' energy: -113.554 flat angles C4'-P-C4' energy: -140.383 flat angles P-C4'-P energy: -96.981 tors. eta vs tors. theta energy: -185.644 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: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2071.408698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.408698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.809738 (E_RNA) where: Base-Base interactions energy: -1421.728 where: short stacking energy: -605.111 Base-Backbone interact. energy: -1.178 local terms energy: -658.903294 where: bonds (distance) C4'-P energy: -118.869 bonds (distance) P-C4' energy: -106.547 flat angles C4'-P-C4' energy: -144.556 flat angles P-C4'-P energy: -91.493 tors. eta vs tors. theta energy: -197.438 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1996.722916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.722916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.838043 (E_RNA) where: Base-Base interactions energy: -1366.855 where: short stacking energy: -567.849 Base-Backbone interact. energy: 0.522 local terms energy: -639.504941 where: bonds (distance) C4'-P energy: -116.276 bonds (distance) P-C4' energy: -118.766 flat angles C4'-P-C4' energy: -135.103 flat angles P-C4'-P energy: -87.686 tors. eta vs tors. theta energy: -181.673 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1848.162622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.162622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.109139 (E_RNA) where: Base-Base interactions energy: -1270.764 where: short stacking energy: -525.487 Base-Backbone interact. energy: 0.522 local terms energy: -584.866957 where: bonds (distance) C4'-P energy: -94.971 bonds (distance) P-C4' energy: -110.810 flat angles C4'-P-C4' energy: -131.044 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 6.947 (S_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: 74 Temperature: 1.150000 Total energy: -1800.834343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.834343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.786365 (E_RNA) where: Base-Base interactions energy: -1219.623 where: short stacking energy: -507.785 Base-Backbone interact. energy: -0.702 local terms energy: -586.461035 where: bonds (distance) C4'-P energy: -111.867 bonds (distance) P-C4' energy: -114.538 flat angles C4'-P-C4' energy: -110.998 flat angles P-C4'-P energy: -83.356 tors. eta vs tors. theta energy: -165.702 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: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1608.336397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.336397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.377973 (E_RNA) where: Base-Base interactions energy: -1124.760 where: short stacking energy: -465.352 Base-Backbone interact. energy: -3.259 local terms energy: -491.359055 where: bonds (distance) C4'-P energy: -79.047 bonds (distance) P-C4' energy: -110.047 flat angles C4'-P-C4' energy: -114.302 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -126.760 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1589.727307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.727307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.025236 (E_RNA) where: Base-Base interactions energy: -1062.911 where: short stacking energy: -449.150 Base-Backbone interact. energy: -2.067 local terms energy: -533.046766 where: bonds (distance) C4'-P energy: -118.402 bonds (distance) P-C4' energy: -98.760 flat angles C4'-P-C4' energy: -119.242 flat angles P-C4'-P energy: -67.976 tors. eta vs tors. theta energy: -128.667 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1525.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.523354 (E_RNA) where: Base-Base interactions energy: -1061.838 where: short stacking energy: -436.458 Base-Backbone interact. energy: -1.355 local terms energy: -475.330220 where: bonds (distance) C4'-P energy: -80.588 bonds (distance) P-C4' energy: -93.988 flat angles C4'-P-C4' energy: -115.768 flat angles P-C4'-P energy: -60.222 tors. eta vs tors. theta energy: -124.764 Dist. restrs. and SS energy: 13.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1361.117983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.117983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.866526 (E_RNA) where: Base-Base interactions energy: -904.393 where: short stacking energy: -381.920 Base-Backbone interact. energy: 0.208 local terms energy: -482.681749 where: bonds (distance) C4'-P energy: -84.712 bonds (distance) P-C4' energy: -109.970 flat angles C4'-P-C4' energy: -122.204 flat angles P-C4'-P energy: -59.812 tors. eta vs tors. theta energy: -105.984 Dist. restrs. and SS energy: 25.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2194.712295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.712295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.294536 (E_RNA) where: Base-Base interactions energy: -1503.788 where: short stacking energy: -628.044 Base-Backbone interact. energy: -2.812 local terms energy: -690.694993 where: bonds (distance) C4'-P energy: -115.274 bonds (distance) P-C4' energy: -131.931 flat angles C4'-P-C4' energy: -153.131 flat angles P-C4'-P energy: -96.679 tors. eta vs tors. theta energy: -193.679 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2069.540383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.540383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.278674 (E_RNA) where: Base-Base interactions energy: -1417.222 where: short stacking energy: -586.182 Base-Backbone interact. energy: 2.855 local terms energy: -656.910750 where: bonds (distance) C4'-P energy: -120.237 bonds (distance) P-C4' energy: -115.110 flat angles C4'-P-C4' energy: -141.980 flat angles P-C4'-P energy: -93.725 tors. eta vs tors. theta energy: -185.858 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2044.916506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.916506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.031681 (E_RNA) where: Base-Base interactions energy: -1428.466 where: short stacking energy: -606.883 Base-Backbone interact. energy: -1.992 local terms energy: -622.574059 where: bonds (distance) C4'-P energy: -97.708 bonds (distance) P-C4' energy: -111.604 flat angles C4'-P-C4' energy: -136.621 flat angles P-C4'-P energy: -90.064 tors. eta vs tors. theta energy: -186.577 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1927.972996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.972996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.325528 (E_RNA) where: Base-Base interactions energy: -1327.755 where: short stacking energy: -568.186 Base-Backbone interact. energy: -1.508 local terms energy: -605.062434 where: bonds (distance) C4'-P energy: -95.826 bonds (distance) P-C4' energy: -109.278 flat angles C4'-P-C4' energy: -135.384 flat angles P-C4'-P energy: -89.528 tors. eta vs tors. theta energy: -175.047 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: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1887.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.555417 (E_RNA) where: Base-Base interactions energy: -1298.154 where: short stacking energy: -537.418 Base-Backbone interact. energy: -1.723 local terms energy: -593.678296 where: bonds (distance) C4'-P energy: -102.836 bonds (distance) P-C4' energy: -110.929 flat angles C4'-P-C4' energy: -126.070 flat angles P-C4'-P energy: -83.687 tors. eta vs tors. theta energy: -170.157 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1778.045427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.045427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.742363 (E_RNA) where: Base-Base interactions energy: -1207.678 where: short stacking energy: -492.579 Base-Backbone interact. energy: -1.805 local terms energy: -572.259564 where: bonds (distance) C4'-P energy: -102.170 bonds (distance) P-C4' energy: -118.065 flat angles C4'-P-C4' energy: -120.396 flat angles P-C4'-P energy: -75.730 tors. eta vs tors. theta energy: -155.899 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: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1609.336595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.265229 (E_RNA) where: Base-Base interactions energy: -1069.765 where: short stacking energy: -452.415 Base-Backbone interact. energy: -2.476 local terms energy: -547.024636 where: bonds (distance) C4'-P energy: -103.499 bonds (distance) P-C4' energy: -112.086 flat angles C4'-P-C4' energy: -113.026 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -134.635 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1611.072976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.072976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.129657 (E_RNA) where: Base-Base interactions energy: -1099.911 where: short stacking energy: -427.018 Base-Backbone interact. energy: -2.636 local terms energy: -518.582349 where: bonds (distance) C4'-P energy: -99.982 bonds (distance) P-C4' energy: -104.227 flat angles C4'-P-C4' energy: -122.884 flat angles P-C4'-P energy: -60.918 tors. eta vs tors. theta energy: -130.572 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: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1535.878109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.878109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.333732 (E_RNA) where: Base-Base interactions energy: -1043.451 where: short stacking energy: -446.250 Base-Backbone interact. energy: 1.014 local terms energy: -504.896770 where: bonds (distance) C4'-P energy: -98.102 bonds (distance) P-C4' energy: -92.568 flat angles C4'-P-C4' energy: -112.631 flat angles P-C4'-P energy: -67.452 tors. eta vs tors. theta energy: -134.143 Dist. restrs. and SS energy: 11.456 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1357.945529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.945529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.748421 (E_RNA) where: Base-Base interactions energy: -943.424 where: short stacking energy: -389.031 Base-Backbone interact. energy: 5.967 local terms energy: -436.291905 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -85.357 flat angles C4'-P-C4' energy: -98.125 flat angles P-C4'-P energy: -47.418 tors. eta vs tors. theta energy: -103.314 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2230.272616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.272616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.310269 (E_RNA) where: Base-Base interactions energy: -1545.522 where: short stacking energy: -645.381 Base-Backbone interact. energy: 3.273 local terms energy: -691.060875 where: bonds (distance) C4'-P energy: -131.278 bonds (distance) P-C4' energy: -123.681 flat angles C4'-P-C4' energy: -138.986 flat angles P-C4'-P energy: -94.716 tors. eta vs tors. theta energy: -202.400 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2099.504235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.504235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.440871 (E_RNA) where: Base-Base interactions energy: -1450.651 where: short stacking energy: -586.274 Base-Backbone interact. energy: -2.776 local terms energy: -648.013956 where: bonds (distance) C4'-P energy: -123.940 bonds (distance) P-C4' energy: -121.880 flat angles C4'-P-C4' energy: -133.612 flat angles P-C4'-P energy: -91.995 tors. eta vs tors. theta energy: -176.588 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2027.800129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.800129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.173887 (E_RNA) where: Base-Base interactions energy: -1391.139 where: short stacking energy: -566.679 Base-Backbone interact. energy: -3.985 local terms energy: -641.050048 where: bonds (distance) C4'-P energy: -111.066 bonds (distance) P-C4' energy: -113.118 flat angles C4'-P-C4' energy: -136.313 flat angles P-C4'-P energy: -91.775 tors. eta vs tors. theta energy: -188.778 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1929.950848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.950848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.110596 (E_RNA) where: Base-Base interactions energy: -1296.542 where: short stacking energy: -541.969 Base-Backbone interact. energy: -1.099 local terms energy: -638.470023 where: bonds (distance) C4'-P energy: -118.665 bonds (distance) P-C4' energy: -122.367 flat angles C4'-P-C4' energy: -131.019 flat angles P-C4'-P energy: -90.424 tors. eta vs tors. theta energy: -175.995 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1879.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.174481 (E_RNA) where: Base-Base interactions energy: -1284.525 where: short stacking energy: -516.336 Base-Backbone interact. energy: -2.351 local terms energy: -601.298609 where: bonds (distance) C4'-P energy: -123.838 bonds (distance) P-C4' energy: -106.723 flat angles C4'-P-C4' energy: -122.514 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -165.433 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1816.516533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.516533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.659883 (E_RNA) where: Base-Base interactions energy: -1216.995 where: short stacking energy: -541.150 Base-Backbone interact. energy: -2.641 local terms energy: -601.023070 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -116.030 flat angles C4'-P-C4' energy: -130.669 flat angles P-C4'-P energy: -78.365 tors. eta vs tors. theta energy: -167.945 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: 76 Temperature: 1.200000 Total energy: -1663.588046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.588046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.679661 (E_RNA) where: Base-Base interactions energy: -1135.583 where: short stacking energy: -456.083 Base-Backbone interact. energy: -1.952 local terms energy: -534.145482 where: bonds (distance) C4'-P energy: -102.242 bonds (distance) P-C4' energy: -96.788 flat angles C4'-P-C4' energy: -109.675 flat angles P-C4'-P energy: -74.253 tors. eta vs tors. theta energy: -151.187 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1564.427309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.427309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.179709 (E_RNA) where: Base-Base interactions energy: -1063.379 where: short stacking energy: -425.056 Base-Backbone interact. energy: -1.191 local terms energy: -513.609447 where: bonds (distance) C4'-P energy: -93.462 bonds (distance) P-C4' energy: -106.904 flat angles C4'-P-C4' energy: -118.127 flat angles P-C4'-P energy: -76.424 tors. eta vs tors. theta energy: -118.692 Dist. restrs. and SS energy: 13.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1545.527541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.527541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.939476 (E_RNA) where: Base-Base interactions energy: -1049.212 where: short stacking energy: -441.396 Base-Backbone interact. energy: 0.032 local terms energy: -508.759634 where: bonds (distance) C4'-P energy: -111.415 bonds (distance) P-C4' energy: -94.285 flat angles C4'-P-C4' energy: -104.196 flat angles P-C4'-P energy: -61.387 tors. eta vs tors. theta energy: -137.477 Dist. restrs. and SS energy: 12.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1357.106792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.106792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.068457 (E_RNA) where: Base-Base interactions energy: -915.547 where: short stacking energy: -365.353 Base-Backbone interact. energy: 0.409 local terms energy: -454.930678 where: bonds (distance) C4'-P energy: -85.442 bonds (distance) P-C4' energy: -99.273 flat angles C4'-P-C4' energy: -110.547 flat angles P-C4'-P energy: -74.809 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: 12.962 (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: 77 Temperature: 0.900000 Total energy: -2182.773733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.773733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.507682 (E_RNA) where: Base-Base interactions energy: -1513.374 where: short stacking energy: -633.185 Base-Backbone interact. energy: -2.874 local terms energy: -669.259874 where: bonds (distance) C4'-P energy: -111.533 bonds (distance) P-C4' energy: -125.369 flat angles C4'-P-C4' energy: -149.529 flat angles P-C4'-P energy: -94.873 tors. eta vs tors. theta energy: -187.956 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2106.007961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.007961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.898144 (E_RNA) where: Base-Base interactions energy: -1462.689 where: short stacking energy: -617.253 Base-Backbone interact. energy: 0.311 local terms energy: -645.519796 where: bonds (distance) C4'-P energy: -101.788 bonds (distance) P-C4' energy: -125.060 flat angles C4'-P-C4' energy: -140.532 flat angles P-C4'-P energy: -93.489 tors. eta vs tors. theta energy: -184.651 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2039.420557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.420557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.894290 (E_RNA) where: Base-Base interactions energy: -1399.034 where: short stacking energy: -567.609 Base-Backbone interact. energy: 6.227 local terms energy: -652.086963 where: bonds (distance) C4'-P energy: -129.774 bonds (distance) P-C4' energy: -124.884 flat angles C4'-P-C4' energy: -136.635 flat angles P-C4'-P energy: -82.460 tors. eta vs tors. theta energy: -178.334 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1903.694254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.694254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.697399 (E_RNA) where: Base-Base interactions energy: -1321.538 where: short stacking energy: -534.835 Base-Backbone interact. energy: -1.074 local terms energy: -588.085188 where: bonds (distance) C4'-P energy: -118.733 bonds (distance) P-C4' energy: -91.221 flat angles C4'-P-C4' energy: -129.008 flat angles P-C4'-P energy: -84.292 tors. eta vs tors. theta energy: -164.831 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1865.019498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.019498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.605945 (E_RNA) where: Base-Base interactions energy: -1252.233 where: short stacking energy: -540.306 Base-Backbone interact. energy: -2.655 local terms energy: -616.717835 where: bonds (distance) C4'-P energy: -117.038 bonds (distance) P-C4' energy: -112.916 flat angles C4'-P-C4' energy: -136.952 flat angles P-C4'-P energy: -79.192 tors. eta vs tors. theta energy: -170.619 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1824.177378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.177378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.294095 (E_RNA) where: Base-Base interactions energy: -1240.644 where: short stacking energy: -510.934 Base-Backbone interact. energy: -3.167 local terms energy: -584.482788 where: bonds (distance) C4'-P energy: -115.153 bonds (distance) P-C4' energy: -107.821 flat angles C4'-P-C4' energy: -126.376 flat angles P-C4'-P energy: -77.090 tors. eta vs tors. theta energy: -158.043 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: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1648.646604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.646604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.483807 (E_RNA) where: Base-Base interactions energy: -1127.792 where: short stacking energy: -481.132 Base-Backbone interact. energy: -4.343 local terms energy: -531.349284 where: bonds (distance) C4'-P energy: -91.709 bonds (distance) P-C4' energy: -99.496 flat angles C4'-P-C4' energy: -117.891 flat angles P-C4'-P energy: -85.028 tors. eta vs tors. theta energy: -137.226 Dist. restrs. and SS energy: 14.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1582.033386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.033386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.190354 (E_RNA) where: Base-Base interactions energy: -1075.135 where: short stacking energy: -448.821 Base-Backbone interact. energy: -1.705 local terms energy: -512.350467 where: bonds (distance) C4'-P energy: -96.747 bonds (distance) P-C4' energy: -100.234 flat angles C4'-P-C4' energy: -113.371 flat angles P-C4'-P energy: -61.576 tors. eta vs tors. theta energy: -140.422 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1480.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.731858 (E_RNA) where: Base-Base interactions energy: -1015.594 where: short stacking energy: -421.225 Base-Backbone interact. energy: -3.901 local terms energy: -474.236653 where: bonds (distance) C4'-P energy: -103.815 bonds (distance) P-C4' energy: -84.947 flat angles C4'-P-C4' energy: -104.568 flat angles P-C4'-P energy: -66.669 tors. eta vs tors. theta energy: -114.238 Dist. restrs. and SS energy: 13.031 (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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1303.401161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.401161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.336425 (E_RNA) where: Base-Base interactions energy: -886.892 where: short stacking energy: -363.345 Base-Backbone interact. energy: -0.277 local terms energy: -427.167466 where: bonds (distance) C4'-P energy: -86.397 bonds (distance) P-C4' energy: -83.416 flat angles C4'-P-C4' energy: -103.951 flat angles P-C4'-P energy: -52.426 tors. eta vs tors. theta energy: -100.978 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2202.444676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.444676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.165502 (E_RNA) where: Base-Base interactions energy: -1529.777 where: short stacking energy: -632.363 Base-Backbone interact. energy: -1.391 local terms energy: -672.997568 where: bonds (distance) C4'-P energy: -117.603 bonds (distance) P-C4' energy: -135.639 flat angles C4'-P-C4' energy: -141.904 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -184.201 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2097.181137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.181137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.202186 (E_RNA) where: Base-Base interactions energy: -1437.369 where: short stacking energy: -592.670 Base-Backbone interact. energy: -3.430 local terms energy: -659.403011 where: bonds (distance) C4'-P energy: -126.455 bonds (distance) P-C4' energy: -120.488 flat angles C4'-P-C4' energy: -138.510 flat angles P-C4'-P energy: -91.116 tors. eta vs tors. theta energy: -182.834 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: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2041.412972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.412972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.782731 (E_RNA) where: Base-Base interactions energy: -1401.748 where: short stacking energy: -578.447 Base-Backbone interact. energy: -0.376 local terms energy: -647.658513 where: bonds (distance) C4'-P energy: -111.354 bonds (distance) P-C4' energy: -122.052 flat angles C4'-P-C4' energy: -137.032 flat angles P-C4'-P energy: -95.098 tors. eta vs tors. theta energy: -182.122 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: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1911.891524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.891524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.622822 (E_RNA) where: Base-Base interactions energy: -1287.918 where: short stacking energy: -542.195 Base-Backbone interact. energy: 4.024 local terms energy: -636.729660 where: bonds (distance) C4'-P energy: -130.350 bonds (distance) P-C4' energy: -108.041 flat angles C4'-P-C4' energy: -134.378 flat angles P-C4'-P energy: -95.534 tors. eta vs tors. theta energy: -168.427 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1823.986293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.986293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.332021 (E_RNA) where: Base-Base interactions energy: -1239.712 where: short stacking energy: -529.340 Base-Backbone interact. energy: -6.556 local terms energy: -589.063895 where: bonds (distance) C4'-P energy: -84.879 bonds (distance) P-C4' energy: -121.952 flat angles C4'-P-C4' energy: -121.232 flat angles P-C4'-P energy: -96.647 tors. eta vs tors. theta energy: -164.353 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1794.455632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.455632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.975151 (E_RNA) where: Base-Base interactions energy: -1240.499 where: short stacking energy: -494.883 Base-Backbone interact. energy: -2.492 local terms energy: -553.985021 where: bonds (distance) C4'-P energy: -109.247 bonds (distance) P-C4' energy: -99.867 flat angles C4'-P-C4' energy: -109.348 flat angles P-C4'-P energy: -67.609 tors. eta vs tors. theta energy: -167.914 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: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1655.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.059041 (E_RNA) where: Base-Base interactions energy: -1123.717 where: short stacking energy: -464.569 Base-Backbone interact. energy: -0.160 local terms energy: -535.181862 where: bonds (distance) C4'-P energy: -104.084 bonds (distance) P-C4' energy: -93.067 flat angles C4'-P-C4' energy: -126.601 flat angles P-C4'-P energy: -73.491 tors. eta vs tors. theta energy: -137.939 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1615.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.166931 (E_RNA) where: Base-Base interactions energy: -1099.247 where: short stacking energy: -457.749 Base-Backbone interact. energy: -2.604 local terms energy: -519.315389 where: bonds (distance) C4'-P energy: -103.275 bonds (distance) P-C4' energy: -109.615 flat angles C4'-P-C4' energy: -104.496 flat angles P-C4'-P energy: -70.584 tors. eta vs tors. theta energy: -131.345 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: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1483.141000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.141000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.862403 (E_RNA) where: Base-Base interactions energy: -989.488 where: short stacking energy: -428.063 Base-Backbone interact. energy: -3.012 local terms energy: -498.362807 where: bonds (distance) C4'-P energy: -90.326 bonds (distance) P-C4' energy: -100.386 flat angles C4'-P-C4' energy: -109.729 flat angles P-C4'-P energy: -78.673 tors. eta vs tors. theta energy: -119.249 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1407.790868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.790868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.489774 (E_RNA) where: Base-Base interactions energy: -959.323 where: short stacking energy: -387.652 Base-Backbone interact. energy: 5.194 local terms energy: -470.361131 where: bonds (distance) C4'-P energy: -86.261 bonds (distance) P-C4' energy: -118.428 flat angles C4'-P-C4' energy: -97.622 flat angles P-C4'-P energy: -59.048 tors. eta vs tors. theta energy: -109.003 Dist. restrs. and SS energy: 16.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2184.338796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.338796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.547752 (E_RNA) where: Base-Base interactions energy: -1489.993 where: short stacking energy: -603.042 Base-Backbone interact. energy: -1.396 local terms energy: -695.158615 where: bonds (distance) C4'-P energy: -127.725 bonds (distance) P-C4' energy: -127.474 flat angles C4'-P-C4' energy: -141.684 flat angles P-C4'-P energy: -114.404 tors. eta vs tors. theta energy: -183.872 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2107.551495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.551495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.431640 (E_RNA) where: Base-Base interactions energy: -1469.946 where: short stacking energy: -604.825 Base-Backbone interact. energy: -0.988 local terms energy: -639.497755 where: bonds (distance) C4'-P energy: -117.677 bonds (distance) P-C4' energy: -120.136 flat angles C4'-P-C4' energy: -136.651 flat angles P-C4'-P energy: -80.085 tors. eta vs tors. theta energy: -184.950 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2024.594839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.594839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.722869 (E_RNA) where: Base-Base interactions energy: -1397.452 where: short stacking energy: -579.737 Base-Backbone interact. energy: 0.238 local terms energy: -639.508777 where: bonds (distance) C4'-P energy: -108.549 bonds (distance) P-C4' energy: -130.870 flat angles C4'-P-C4' energy: -134.162 flat angles P-C4'-P energy: -87.453 tors. eta vs tors. theta energy: -178.475 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1913.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.479064 (E_RNA) where: Base-Base interactions energy: -1306.135 where: short stacking energy: -527.714 Base-Backbone interact. energy: 1.542 local terms energy: -615.886653 where: bonds (distance) C4'-P energy: -114.541 bonds (distance) P-C4' energy: -126.131 flat angles C4'-P-C4' energy: -121.243 flat angles P-C4'-P energy: -95.434 tors. eta vs tors. theta energy: -158.538 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: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1846.777357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.777357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.508736 (E_RNA) where: Base-Base interactions energy: -1300.496 where: short stacking energy: -535.977 Base-Backbone interact. energy: -4.683 local terms energy: -554.330414 where: bonds (distance) C4'-P energy: -102.516 bonds (distance) P-C4' energy: -99.214 flat angles C4'-P-C4' energy: -120.796 flat angles P-C4'-P energy: -74.963 tors. eta vs tors. theta energy: -156.842 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1852.281697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.281697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.967350 (E_RNA) where: Base-Base interactions energy: -1286.630 where: short stacking energy: -541.378 Base-Backbone interact. energy: -2.291 local terms energy: -568.046433 where: bonds (distance) C4'-P energy: -93.096 bonds (distance) P-C4' energy: -116.902 flat angles C4'-P-C4' energy: -124.268 flat angles P-C4'-P energy: -72.729 tors. eta vs tors. theta energy: -161.051 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1713.007218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.007218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.569668 (E_RNA) where: Base-Base interactions energy: -1144.744 where: short stacking energy: -491.643 Base-Backbone interact. energy: -1.418 local terms energy: -574.407673 where: bonds (distance) C4'-P energy: -89.995 bonds (distance) P-C4' energy: -119.147 flat angles C4'-P-C4' energy: -125.119 flat angles P-C4'-P energy: -89.152 tors. eta vs tors. theta energy: -150.995 Dist. restrs. and SS energy: 7.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1607.893395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.893395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.178464 (E_RNA) where: Base-Base interactions energy: -1100.858 where: short stacking energy: -462.202 Base-Backbone interact. energy: -2.878 local terms energy: -517.441727 where: bonds (distance) C4'-P energy: -94.913 bonds (distance) P-C4' energy: -94.366 flat angles C4'-P-C4' energy: -118.779 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -145.983 Dist. restrs. and SS energy: 13.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1560.429594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.429594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.594321 (E_RNA) where: Base-Base interactions energy: -1053.330 where: short stacking energy: -432.698 Base-Backbone interact. energy: 15.473 local terms energy: -528.737797 where: bonds (distance) C4'-P energy: -95.714 bonds (distance) P-C4' energy: -116.688 flat angles C4'-P-C4' energy: -113.231 flat angles P-C4'-P energy: -72.264 tors. eta vs tors. theta energy: -130.841 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1389.232626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.232626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.659969 (E_RNA) where: Base-Base interactions energy: -938.628 where: short stacking energy: -392.194 Base-Backbone interact. energy: -3.267 local terms energy: -462.764929 where: bonds (distance) C4'-P energy: -88.420 bonds (distance) P-C4' energy: -103.095 flat angles C4'-P-C4' energy: -105.667 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -102.698 Dist. restrs. and SS energy: 15.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2200.585724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.585724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.278388 (E_RNA) where: Base-Base interactions energy: -1522.579 where: short stacking energy: -639.720 Base-Backbone interact. energy: -1.843 local terms energy: -678.856579 where: bonds (distance) C4'-P energy: -113.878 bonds (distance) P-C4' energy: -126.561 flat angles C4'-P-C4' energy: -139.720 flat angles P-C4'-P energy: -104.365 tors. eta vs tors. theta energy: -194.332 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2056.079158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.079158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.229664 (E_RNA) where: Base-Base interactions energy: -1405.554 where: short stacking energy: -573.052 Base-Backbone interact. energy: -2.366 local terms energy: -652.309302 where: bonds (distance) C4'-P energy: -123.522 bonds (distance) P-C4' energy: -110.327 flat angles C4'-P-C4' energy: -147.115 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -181.692 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: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2024.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.246713 (E_RNA) where: Base-Base interactions energy: -1400.427 where: short stacking energy: -569.925 Base-Backbone interact. energy: 0.327 local terms energy: -630.147056 where: bonds (distance) C4'-P energy: -110.935 bonds (distance) P-C4' energy: -125.335 flat angles C4'-P-C4' energy: -135.131 flat angles P-C4'-P energy: -82.562 tors. eta vs tors. theta energy: -176.185 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1950.012411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.012411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.902869 (E_RNA) where: Base-Base interactions energy: -1297.167 where: short stacking energy: -556.992 Base-Backbone interact. energy: -3.551 local terms energy: -655.184901 where: bonds (distance) C4'-P energy: -115.619 bonds (distance) P-C4' energy: -123.374 flat angles C4'-P-C4' energy: -149.780 flat angles P-C4'-P energy: -87.098 tors. eta vs tors. theta energy: -179.315 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1907.050970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.050970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.354098 (E_RNA) where: Base-Base interactions energy: -1306.206 where: short stacking energy: -543.762 Base-Backbone interact. energy: -1.885 local terms energy: -601.262983 where: bonds (distance) C4'-P energy: -121.540 bonds (distance) P-C4' energy: -117.153 flat angles C4'-P-C4' energy: -112.901 flat angles P-C4'-P energy: -80.528 tors. eta vs tors. theta energy: -169.141 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1788.293470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.293470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.162664 (E_RNA) where: Base-Base interactions energy: -1213.465 where: short stacking energy: -491.812 Base-Backbone interact. energy: -2.960 local terms energy: -578.737505 where: bonds (distance) C4'-P energy: -104.302 bonds (distance) P-C4' energy: -120.161 flat angles C4'-P-C4' energy: -120.004 flat angles P-C4'-P energy: -77.085 tors. eta vs tors. theta energy: -157.186 Dist. restrs. and SS energy: 6.869 (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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1671.583688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.583688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.084275 (E_RNA) where: Base-Base interactions energy: -1137.873 where: short stacking energy: -473.984 Base-Backbone interact. energy: -2.471 local terms energy: -535.740700 where: bonds (distance) C4'-P energy: -93.625 bonds (distance) P-C4' energy: -108.619 flat angles C4'-P-C4' energy: -118.806 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -144.825 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: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1604.197987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.197987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.449944 (E_RNA) where: Base-Base interactions energy: -1090.704 where: short stacking energy: -459.458 Base-Backbone interact. energy: 0.014 local terms energy: -523.760133 where: bonds (distance) C4'-P energy: -98.950 bonds (distance) P-C4' energy: -107.753 flat angles C4'-P-C4' energy: -99.453 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -146.342 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1504.210607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.210607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.719017 (E_RNA) where: Base-Base interactions energy: -1004.826 where: short stacking energy: -434.962 Base-Backbone interact. energy: -0.079 local terms energy: -506.813642 where: bonds (distance) C4'-P energy: -109.390 bonds (distance) P-C4' energy: -81.480 flat angles C4'-P-C4' energy: -118.748 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -139.740 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1425.748548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.748548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.396934 (E_RNA) where: Base-Base interactions energy: -939.505 where: short stacking energy: -402.702 Base-Backbone interact. energy: -1.031 local terms energy: -500.861116 where: bonds (distance) C4'-P energy: -116.582 bonds (distance) P-C4' energy: -88.776 flat angles C4'-P-C4' energy: -117.569 flat angles P-C4'-P energy: -69.210 tors. eta vs tors. theta energy: -108.724 Dist. restrs. and SS energy: 15.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2196.156827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.156827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.078700 (E_RNA) where: Base-Base interactions energy: -1516.150 where: short stacking energy: -637.737 Base-Backbone interact. energy: -1.436 local terms energy: -680.492872 where: bonds (distance) C4'-P energy: -118.373 bonds (distance) P-C4' energy: -120.864 flat angles C4'-P-C4' energy: -149.539 flat angles P-C4'-P energy: -101.985 tors. eta vs tors. theta energy: -189.732 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: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2067.109556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.109556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.062173 (E_RNA) where: Base-Base interactions energy: -1432.560 where: short stacking energy: -588.746 Base-Backbone interact. energy: -2.926 local terms energy: -634.575786 where: bonds (distance) C4'-P energy: -114.142 bonds (distance) P-C4' energy: -111.818 flat angles C4'-P-C4' energy: -139.706 flat angles P-C4'-P energy: -83.606 tors. eta vs tors. theta energy: -185.304 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2049.905368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.905368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.841008 (E_RNA) where: Base-Base interactions energy: -1399.172 where: short stacking energy: -573.753 Base-Backbone interact. energy: -1.620 local terms energy: -656.048457 where: bonds (distance) C4'-P energy: -106.155 bonds (distance) P-C4' energy: -128.712 flat angles C4'-P-C4' energy: -143.178 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -190.542 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1962.476811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.476811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.435799 (E_RNA) where: Base-Base interactions energy: -1345.405 where: short stacking energy: -554.682 Base-Backbone interact. energy: 2.611 local terms energy: -622.640902 where: bonds (distance) C4'-P energy: -123.462 bonds (distance) P-C4' energy: -118.222 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -87.272 tors. eta vs tors. theta energy: -166.915 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1875.168812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.168812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.781479 (E_RNA) where: Base-Base interactions energy: -1280.224 where: short stacking energy: -525.045 Base-Backbone interact. energy: -1.757 local terms energy: -599.800947 where: bonds (distance) C4'-P energy: -109.354 bonds (distance) P-C4' energy: -114.814 flat angles C4'-P-C4' energy: -125.537 flat angles P-C4'-P energy: -88.457 tors. eta vs tors. theta energy: -161.639 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1798.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.059515 (E_RNA) where: Base-Base interactions energy: -1208.705 where: short stacking energy: -525.076 Base-Backbone interact. energy: -0.595 local terms energy: -593.759071 where: bonds (distance) C4'-P energy: -106.960 bonds (distance) P-C4' energy: -119.524 flat angles C4'-P-C4' energy: -129.433 flat angles P-C4'-P energy: -73.447 tors. eta vs tors. theta energy: -164.395 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1664.331976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.331976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.595980 (E_RNA) where: Base-Base interactions energy: -1156.496 where: short stacking energy: -480.918 Base-Backbone interact. energy: 2.998 local terms energy: -518.098788 where: bonds (distance) C4'-P energy: -113.807 bonds (distance) P-C4' energy: -98.757 flat angles C4'-P-C4' energy: -103.763 flat angles P-C4'-P energy: -60.279 tors. eta vs tors. theta energy: -141.493 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1570.099183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.099183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.934667 (E_RNA) where: Base-Base interactions energy: -1065.893 where: short stacking energy: -441.127 Base-Backbone interact. energy: 2.013 local terms energy: -522.054724 where: bonds (distance) C4'-P energy: -112.629 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -114.585 flat angles P-C4'-P energy: -76.027 tors. eta vs tors. theta energy: -133.543 Dist. restrs. and SS energy: 15.835 (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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1522.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.059523 (E_RNA) where: Base-Base interactions energy: -1048.668 where: short stacking energy: -433.468 Base-Backbone interact. energy: 4.380 local terms energy: -492.771544 where: bonds (distance) C4'-P energy: -100.094 bonds (distance) P-C4' energy: -101.710 flat angles C4'-P-C4' energy: -102.446 flat angles P-C4'-P energy: -69.893 tors. eta vs tors. theta energy: -118.629 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1431.198833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.198833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.808953 (E_RNA) where: Base-Base interactions energy: -975.571 where: short stacking energy: -404.814 Base-Backbone interact. energy: -1.426 local terms energy: -463.812117 where: bonds (distance) C4'-P energy: -93.697 bonds (distance) P-C4' energy: -89.926 flat angles C4'-P-C4' energy: -88.364 flat angles P-C4'-P energy: -68.025 tors. eta vs tors. theta energy: -123.800 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: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2206.357382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.357382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.662198 (E_RNA) where: Base-Base interactions energy: -1516.776 where: short stacking energy: -641.588 Base-Backbone interact. energy: -1.593 local terms energy: -690.293394 where: bonds (distance) C4'-P energy: -129.700 bonds (distance) P-C4' energy: -124.333 flat angles C4'-P-C4' energy: -141.568 flat angles P-C4'-P energy: -94.356 tors. eta vs tors. theta energy: -200.337 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: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2090.837156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.837156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.644294 (E_RNA) where: Base-Base interactions energy: -1443.708 where: short stacking energy: -581.682 Base-Backbone interact. energy: -1.988 local terms energy: -647.948454 where: bonds (distance) C4'-P energy: -109.301 bonds (distance) P-C4' energy: -117.073 flat angles C4'-P-C4' energy: -135.182 flat angles P-C4'-P energy: -96.419 tors. eta vs tors. theta energy: -189.974 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2036.598192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.598192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.730778 (E_RNA) where: Base-Base interactions energy: -1396.465 where: short stacking energy: -576.468 Base-Backbone interact. energy: -1.357 local terms energy: -647.908818 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -131.148 flat angles C4'-P-C4' energy: -137.225 flat angles P-C4'-P energy: -77.313 tors. eta vs tors. theta energy: -182.439 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1970.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.215025 (E_RNA) where: Base-Base interactions energy: -1350.454 where: short stacking energy: -553.650 Base-Backbone interact. energy: -4.898 local terms energy: -618.863251 where: bonds (distance) C4'-P energy: -99.303 bonds (distance) P-C4' energy: -120.631 flat angles C4'-P-C4' energy: -139.657 flat angles P-C4'-P energy: -80.020 tors. eta vs tors. theta energy: -179.253 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1841.918262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.918262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.437160 (E_RNA) where: Base-Base interactions energy: -1232.127 where: short stacking energy: -514.217 Base-Backbone interact. energy: -3.079 local terms energy: -612.231070 where: bonds (distance) C4'-P energy: -121.689 bonds (distance) P-C4' energy: -109.761 flat angles C4'-P-C4' energy: -128.672 flat angles P-C4'-P energy: -81.983 tors. eta vs tors. theta energy: -170.126 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1802.315999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.315999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.059779 (E_RNA) where: Base-Base interactions energy: -1220.226 where: short stacking energy: -510.664 Base-Backbone interact. energy: 1.408 local terms energy: -593.242187 where: bonds (distance) C4'-P energy: -106.918 bonds (distance) P-C4' energy: -113.762 flat angles C4'-P-C4' energy: -129.839 flat angles P-C4'-P energy: -86.925 tors. eta vs tors. theta energy: -155.799 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1704.470339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.470339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.980420 (E_RNA) where: Base-Base interactions energy: -1179.690 where: short stacking energy: -519.170 Base-Backbone interact. energy: 1.496 local terms energy: -530.785654 where: bonds (distance) C4'-P energy: -96.340 bonds (distance) P-C4' energy: -97.160 flat angles C4'-P-C4' energy: -99.039 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -158.913 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1557.270088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.270088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.510703 (E_RNA) where: Base-Base interactions energy: -1072.021 where: short stacking energy: -447.031 Base-Backbone interact. energy: 2.714 local terms energy: -507.203069 where: bonds (distance) C4'-P energy: -98.202 bonds (distance) P-C4' energy: -84.642 flat angles C4'-P-C4' energy: -118.323 flat angles P-C4'-P energy: -69.718 tors. eta vs tors. theta energy: -136.319 Dist. restrs. and SS energy: 19.241 (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: 82 Temperature: 1.300000 Total energy: -1539.722847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.722847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.970925 (E_RNA) where: Base-Base interactions energy: -1064.887 where: short stacking energy: -453.196 Base-Backbone interact. energy: -0.463 local terms energy: -484.621264 where: bonds (distance) C4'-P energy: -70.623 bonds (distance) P-C4' energy: -79.982 flat angles C4'-P-C4' energy: -112.118 flat angles P-C4'-P energy: -89.493 tors. eta vs tors. theta energy: -132.405 Dist. restrs. and SS energy: 10.248 (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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1424.610501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.610501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.208012 (E_RNA) where: Base-Base interactions energy: -970.344 where: short stacking energy: -406.631 Base-Backbone interact. energy: 0.563 local terms energy: -471.426973 where: bonds (distance) C4'-P energy: -94.751 bonds (distance) P-C4' energy: -111.397 flat angles C4'-P-C4' energy: -105.876 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -106.196 Dist. restrs. and SS energy: 16.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2180.153341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.153341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.454788 (E_RNA) where: Base-Base interactions energy: -1501.935 where: short stacking energy: -636.917 Base-Backbone interact. energy: -1.926 local terms energy: -677.593669 where: bonds (distance) C4'-P energy: -128.252 bonds (distance) P-C4' energy: -117.887 flat angles C4'-P-C4' energy: -147.592 flat angles P-C4'-P energy: -92.913 tors. eta vs tors. theta energy: -190.950 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2078.252650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.252650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.816266 (E_RNA) where: Base-Base interactions energy: -1419.220 where: short stacking energy: -596.272 Base-Backbone interact. energy: 2.284 local terms energy: -663.879695 where: bonds (distance) C4'-P energy: -119.864 bonds (distance) P-C4' energy: -123.685 flat angles C4'-P-C4' energy: -133.365 flat angles P-C4'-P energy: -97.458 tors. eta vs tors. theta energy: -189.508 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2028.629585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.629585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.203362 (E_RNA) where: Base-Base interactions energy: -1396.429 where: short stacking energy: -608.190 Base-Backbone interact. energy: -1.864 local terms energy: -637.910161 where: bonds (distance) C4'-P energy: -111.237 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -138.794 flat angles P-C4'-P energy: -88.207 tors. eta vs tors. theta energy: -181.536 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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1999.244993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.244993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.343249 (E_RNA) where: Base-Base interactions energy: -1353.385 where: short stacking energy: -586.766 Base-Backbone interact. energy: -0.429 local terms energy: -650.529135 where: bonds (distance) C4'-P energy: -99.635 bonds (distance) P-C4' energy: -124.426 flat angles C4'-P-C4' energy: -140.853 flat angles P-C4'-P energy: -92.474 tors. eta vs tors. theta energy: -193.141 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1811.540874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.540874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.827259 (E_RNA) where: Base-Base interactions energy: -1244.269 where: short stacking energy: -504.605 Base-Backbone interact. energy: -2.700 local terms energy: -568.857697 where: bonds (distance) C4'-P energy: -108.672 bonds (distance) P-C4' energy: -112.366 flat angles C4'-P-C4' energy: -123.189 flat angles P-C4'-P energy: -80.351 tors. eta vs tors. theta energy: -144.280 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1764.949144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.949144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.716063 (E_RNA) where: Base-Base interactions energy: -1178.619 where: short stacking energy: -510.835 Base-Backbone interact. energy: -1.769 local terms energy: -588.328140 where: bonds (distance) C4'-P energy: -109.084 bonds (distance) P-C4' energy: -114.669 flat angles C4'-P-C4' energy: -137.361 flat angles P-C4'-P energy: -68.937 tors. eta vs tors. theta energy: -158.277 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1736.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.059208 (E_RNA) where: Base-Base interactions energy: -1185.330 where: short stacking energy: -465.705 Base-Backbone interact. energy: -0.028 local terms energy: -560.700653 where: bonds (distance) C4'-P energy: -104.318 bonds (distance) P-C4' energy: -107.714 flat angles C4'-P-C4' energy: -121.543 flat angles P-C4'-P energy: -87.260 tors. eta vs tors. theta energy: -139.867 Dist. restrs. and SS energy: 9.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1628.924132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.924132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.389629 (E_RNA) where: Base-Base interactions energy: -1107.801 where: short stacking energy: -467.636 Base-Backbone interact. energy: -4.259 local terms energy: -525.329701 where: bonds (distance) C4'-P energy: -91.940 bonds (distance) P-C4' energy: -105.378 flat angles C4'-P-C4' energy: -105.971 flat angles P-C4'-P energy: -72.335 tors. eta vs tors. theta energy: -149.705 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: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1471.841592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.841592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.318908 (E_RNA) where: Base-Base interactions energy: -1021.657 where: short stacking energy: -417.159 Base-Backbone interact. energy: -1.304 local terms energy: -462.357770 where: bonds (distance) C4'-P energy: -98.206 bonds (distance) P-C4' energy: -79.609 flat angles C4'-P-C4' energy: -109.659 flat angles P-C4'-P energy: -53.587 tors. eta vs tors. theta energy: -121.295 Dist. restrs. and SS energy: 13.477 (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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1441.254229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.254229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.209771 (E_RNA) where: Base-Base interactions energy: -977.966 where: short stacking energy: -398.181 Base-Backbone interact. energy: 0.486 local terms energy: -475.729350 where: bonds (distance) C4'-P energy: -98.654 bonds (distance) P-C4' energy: -84.318 flat angles C4'-P-C4' energy: -99.679 flat angles P-C4'-P energy: -76.239 tors. eta vs tors. theta energy: -116.838 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2178.429437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.429437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.629443 (E_RNA) where: Base-Base interactions energy: -1491.566 where: short stacking energy: -624.741 Base-Backbone interact. energy: -2.588 local terms energy: -686.475934 where: bonds (distance) C4'-P energy: -118.587 bonds (distance) P-C4' energy: -134.025 flat angles C4'-P-C4' energy: -144.464 flat angles P-C4'-P energy: -105.231 tors. eta vs tors. theta energy: -184.169 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2086.960021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.960021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.776034 (E_RNA) where: Base-Base interactions energy: -1413.508 where: short stacking energy: -620.794 Base-Backbone interact. energy: -2.228 local terms energy: -673.039881 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -117.458 flat angles C4'-P-C4' energy: -139.154 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -203.910 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2041.094846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.094846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.660523 (E_RNA) where: Base-Base interactions energy: -1381.412 where: short stacking energy: -594.900 Base-Backbone interact. energy: -1.068 local terms energy: -661.180610 where: bonds (distance) C4'-P energy: -124.423 bonds (distance) P-C4' energy: -117.816 flat angles C4'-P-C4' energy: -143.642 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -183.142 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1969.522682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.522682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.093764 (E_RNA) where: Base-Base interactions energy: -1330.223 where: short stacking energy: -553.827 Base-Backbone interact. energy: -1.301 local terms energy: -645.569783 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -125.120 flat angles C4'-P-C4' energy: -137.025 flat angles P-C4'-P energy: -89.431 tors. eta vs tors. theta energy: -183.603 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1829.231370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.231370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.629930 (E_RNA) where: Base-Base interactions energy: -1233.783 where: short stacking energy: -509.061 Base-Backbone interact. energy: -2.622 local terms energy: -596.224546 where: bonds (distance) C4'-P energy: -108.547 bonds (distance) P-C4' energy: -119.282 flat angles C4'-P-C4' energy: -136.682 flat angles P-C4'-P energy: -75.348 tors. eta vs tors. theta energy: -156.366 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1784.838055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.838055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.727343 (E_RNA) where: Base-Base interactions energy: -1243.543 where: short stacking energy: -501.940 Base-Backbone interact. energy: -0.559 local terms energy: -543.625502 where: bonds (distance) C4'-P energy: -109.479 bonds (distance) P-C4' energy: -95.066 flat angles C4'-P-C4' energy: -109.247 flat angles P-C4'-P energy: -77.305 tors. eta vs tors. theta energy: -152.528 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1671.887354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.887354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.796808 (E_RNA) where: Base-Base interactions energy: -1133.182 where: short stacking energy: -493.455 Base-Backbone interact. energy: 3.451 local terms energy: -548.065347 where: bonds (distance) C4'-P energy: -96.296 bonds (distance) P-C4' energy: -104.665 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -84.666 tors. eta vs tors. theta energy: -144.038 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: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1673.536888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.536888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.438536 (E_RNA) where: Base-Base interactions energy: -1121.705 where: short stacking energy: -471.835 Base-Backbone interact. energy: -2.674 local terms energy: -558.059610 where: bonds (distance) C4'-P energy: -125.513 bonds (distance) P-C4' energy: -98.466 flat angles C4'-P-C4' energy: -117.747 flat angles P-C4'-P energy: -78.670 tors. eta vs tors. theta energy: -137.664 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1544.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.198589 (E_RNA) where: Base-Base interactions energy: -1061.754 where: short stacking energy: -450.483 Base-Backbone interact. energy: -1.776 local terms energy: -490.668480 where: bonds (distance) C4'-P energy: -101.022 bonds (distance) P-C4' energy: -89.446 flat angles C4'-P-C4' energy: -103.373 flat angles P-C4'-P energy: -68.021 tors. eta vs tors. theta energy: -128.807 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1471.349232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.349232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.924302 (E_RNA) where: Base-Base interactions energy: -1038.332 where: short stacking energy: -397.269 Base-Backbone interact. energy: -0.556 local terms energy: -442.036214 where: bonds (distance) C4'-P energy: -78.428 bonds (distance) P-C4' energy: -97.167 flat angles C4'-P-C4' energy: -99.025 flat angles P-C4'-P energy: -57.606 tors. eta vs tors. theta energy: -109.810 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2186.133551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.133551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.285392 (E_RNA) where: Base-Base interactions energy: -1500.457 where: short stacking energy: -628.296 Base-Backbone interact. energy: -3.324 local terms energy: -684.504601 where: bonds (distance) C4'-P energy: -122.008 bonds (distance) P-C4' energy: -122.554 flat angles C4'-P-C4' energy: -146.279 flat angles P-C4'-P energy: -98.576 tors. eta vs tors. theta energy: -195.089 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2104.916170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.916170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.309661 (E_RNA) where: Base-Base interactions energy: -1429.746 where: short stacking energy: -584.010 Base-Backbone interact. energy: -3.290 local terms energy: -675.273377 where: bonds (distance) C4'-P energy: -124.098 bonds (distance) P-C4' energy: -136.637 flat angles C4'-P-C4' energy: -124.928 flat angles P-C4'-P energy: -98.372 tors. eta vs tors. theta energy: -191.238 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2038.439823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.439823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.330370 (E_RNA) where: Base-Base interactions energy: -1370.772 where: short stacking energy: -587.747 Base-Backbone interact. energy: -1.888 local terms energy: -669.669587 where: bonds (distance) C4'-P energy: -118.188 bonds (distance) P-C4' energy: -122.201 flat angles C4'-P-C4' energy: -139.447 flat angles P-C4'-P energy: -95.670 tors. eta vs tors. theta energy: -194.165 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: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1975.029517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.029517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.719674 (E_RNA) where: Base-Base interactions energy: -1332.079 where: short stacking energy: -579.811 Base-Backbone interact. energy: 0.098 local terms energy: -649.739180 where: bonds (distance) C4'-P energy: -121.718 bonds (distance) P-C4' energy: -120.935 flat angles C4'-P-C4' energy: -133.435 flat angles P-C4'-P energy: -95.186 tors. eta vs tors. theta energy: -178.466 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1786.031310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.031310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.378206 (E_RNA) where: Base-Base interactions energy: -1233.502 where: short stacking energy: -529.450 Base-Backbone interact. energy: -3.613 local terms energy: -551.263650 where: bonds (distance) C4'-P energy: -109.687 bonds (distance) P-C4' energy: -104.366 flat angles C4'-P-C4' energy: -112.503 flat angles P-C4'-P energy: -82.840 tors. eta vs tors. theta energy: -141.868 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: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1761.942543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.942543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.491813 (E_RNA) where: Base-Base interactions energy: -1232.089 where: short stacking energy: -513.856 Base-Backbone interact. energy: -0.693 local terms energy: -530.709891 where: bonds (distance) C4'-P energy: -71.230 bonds (distance) P-C4' energy: -107.904 flat angles C4'-P-C4' energy: -131.429 flat angles P-C4'-P energy: -75.807 tors. eta vs tors. theta energy: -144.340 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1714.084838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.084838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.409047 (E_RNA) where: Base-Base interactions energy: -1167.899 where: short stacking energy: -476.753 Base-Backbone interact. energy: -4.000 local terms energy: -548.510122 where: bonds (distance) C4'-P energy: -104.454 bonds (distance) P-C4' energy: -122.370 flat angles C4'-P-C4' energy: -111.826 flat angles P-C4'-P energy: -70.917 tors. eta vs tors. theta energy: -138.943 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: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1661.181015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.181015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.247786 (E_RNA) where: Base-Base interactions energy: -1127.638 where: short stacking energy: -473.335 Base-Backbone interact. energy: 0.815 local terms energy: -542.424777 where: bonds (distance) C4'-P energy: -93.651 bonds (distance) P-C4' energy: -111.465 flat angles C4'-P-C4' energy: -118.835 flat angles P-C4'-P energy: -76.396 tors. eta vs tors. theta energy: -142.078 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1555.191615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.191615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.796642 (E_RNA) where: Base-Base interactions energy: -1060.725 where: short stacking energy: -444.152 Base-Backbone interact. energy: -0.647 local terms energy: -500.424648 where: bonds (distance) C4'-P energy: -107.684 bonds (distance) P-C4' energy: -110.910 flat angles C4'-P-C4' energy: -109.728 flat angles P-C4'-P energy: -50.542 tors. eta vs tors. theta energy: -121.560 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1452.333910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.333910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.162460 (E_RNA) where: Base-Base interactions energy: -977.185 where: short stacking energy: -400.704 Base-Backbone interact. energy: 1.482 local terms energy: -489.459758 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -100.764 flat angles C4'-P-C4' energy: -97.434 flat angles P-C4'-P energy: -74.260 tors. eta vs tors. theta energy: -108.989 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2220.238075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.238075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.691817 (E_RNA) where: Base-Base interactions energy: -1536.580 where: short stacking energy: -631.180 Base-Backbone interact. energy: -2.350 local terms energy: -682.761889 where: bonds (distance) C4'-P energy: -130.190 bonds (distance) P-C4' energy: -122.989 flat angles C4'-P-C4' energy: -139.825 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -198.237 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: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2134.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.562249 (E_RNA) where: Base-Base interactions energy: -1470.352 where: short stacking energy: -616.965 Base-Backbone interact. energy: -2.980 local terms energy: -664.230785 where: bonds (distance) C4'-P energy: -124.087 bonds (distance) P-C4' energy: -124.583 flat angles C4'-P-C4' energy: -136.878 flat angles P-C4'-P energy: -80.251 tors. eta vs tors. theta energy: -198.432 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2022.172231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.172231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.674826 (E_RNA) where: Base-Base interactions energy: -1383.836 where: short stacking energy: -589.587 Base-Backbone interact. energy: -0.191 local terms energy: -641.647890 where: bonds (distance) C4'-P energy: -114.060 bonds (distance) P-C4' energy: -116.581 flat angles C4'-P-C4' energy: -144.970 flat angles P-C4'-P energy: -81.106 tors. eta vs tors. theta energy: -184.932 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1941.159437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.159437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.210096 (E_RNA) where: Base-Base interactions energy: -1328.862 where: short stacking energy: -563.121 Base-Backbone interact. energy: -0.179 local terms energy: -624.169513 where: bonds (distance) C4'-P energy: -115.642 bonds (distance) P-C4' energy: -127.636 flat angles C4'-P-C4' energy: -141.352 flat angles P-C4'-P energy: -67.959 tors. eta vs tors. theta energy: -171.580 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: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1853.247963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.247963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.292794 (E_RNA) where: Base-Base interactions energy: -1267.376 where: short stacking energy: -511.198 Base-Backbone interact. energy: -1.139 local terms energy: -588.778693 where: bonds (distance) C4'-P energy: -96.495 bonds (distance) P-C4' energy: -133.181 flat angles C4'-P-C4' energy: -113.380 flat angles P-C4'-P energy: -81.563 tors. eta vs tors. theta energy: -164.161 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: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1806.869207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.869207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.676376 (E_RNA) where: Base-Base interactions energy: -1234.368 where: short stacking energy: -516.622 Base-Backbone interact. energy: -0.302 local terms energy: -575.006147 where: bonds (distance) C4'-P energy: -106.215 bonds (distance) P-C4' energy: -107.350 flat angles C4'-P-C4' energy: -120.179 flat angles P-C4'-P energy: -73.789 tors. eta vs tors. theta energy: -167.474 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1718.611002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.611002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.401496 (E_RNA) where: Base-Base interactions energy: -1183.379 where: short stacking energy: -502.920 Base-Backbone interact. energy: -3.217 local terms energy: -535.805074 where: bonds (distance) C4'-P energy: -103.392 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -119.295 flat angles P-C4'-P energy: -70.003 tors. eta vs tors. theta energy: -144.376 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1588.591721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.591721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.218451 (E_RNA) where: Base-Base interactions energy: -1072.715 where: short stacking energy: -433.249 Base-Backbone interact. energy: 1.545 local terms energy: -526.048639 where: bonds (distance) C4'-P energy: -94.053 bonds (distance) P-C4' energy: -108.533 flat angles C4'-P-C4' energy: -136.953 flat angles P-C4'-P energy: -54.985 tors. eta vs tors. theta energy: -131.525 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1543.067357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.067357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.721017 (E_RNA) where: Base-Base interactions energy: -1058.779 where: short stacking energy: -434.593 Base-Backbone interact. energy: -2.409 local terms energy: -491.533150 where: bonds (distance) C4'-P energy: -72.454 bonds (distance) P-C4' energy: -112.547 flat angles C4'-P-C4' energy: -100.601 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -133.091 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1431.756414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.756414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.401366 (E_RNA) where: Base-Base interactions energy: -980.077 where: short stacking energy: -405.025 Base-Backbone interact. energy: 0.414 local terms energy: -464.738742 where: bonds (distance) C4'-P energy: -85.915 bonds (distance) P-C4' energy: -103.036 flat angles C4'-P-C4' energy: -104.971 flat angles P-C4'-P energy: -50.310 tors. eta vs tors. theta energy: -120.507 Dist. restrs. and SS energy: 12.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2195.747914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.747914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.761226 (E_RNA) where: Base-Base interactions energy: -1520.017 where: short stacking energy: -618.533 Base-Backbone interact. energy: -2.163 local terms energy: -677.581165 where: bonds (distance) C4'-P energy: -118.946 bonds (distance) P-C4' energy: -134.299 flat angles C4'-P-C4' energy: -146.217 flat angles P-C4'-P energy: -85.637 tors. eta vs tors. theta energy: -192.483 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2146.230952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.230952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.894836 (E_RNA) where: Base-Base interactions energy: -1467.511 where: short stacking energy: -599.568 Base-Backbone interact. energy: -1.452 local terms energy: -679.931121 where: bonds (distance) C4'-P energy: -123.058 bonds (distance) P-C4' energy: -122.272 flat angles C4'-P-C4' energy: -145.718 flat angles P-C4'-P energy: -92.718 tors. eta vs tors. theta energy: -196.166 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2047.566541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.566541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.396196 (E_RNA) where: Base-Base interactions energy: -1401.001 where: short stacking energy: -588.921 Base-Backbone interact. energy: -2.657 local terms energy: -646.737579 where: bonds (distance) C4'-P energy: -100.071 bonds (distance) P-C4' energy: -112.803 flat angles C4'-P-C4' energy: -141.930 flat angles P-C4'-P energy: -92.674 tors. eta vs tors. theta energy: -199.258 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1947.812926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.812926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.486019 (E_RNA) where: Base-Base interactions energy: -1343.475 where: short stacking energy: -558.897 Base-Backbone interact. energy: 1.198 local terms energy: -614.209028 where: bonds (distance) C4'-P energy: -104.141 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -140.404 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -183.132 Dist. restrs. and SS energy: 8.673 (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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1849.145658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.145658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.138275 (E_RNA) where: Base-Base interactions energy: -1292.835 where: short stacking energy: -510.111 Base-Backbone interact. energy: -2.230 local terms energy: -556.073100 where: bonds (distance) C4'-P energy: -99.436 bonds (distance) P-C4' energy: -94.671 flat angles C4'-P-C4' energy: -124.853 flat angles P-C4'-P energy: -79.048 tors. eta vs tors. theta energy: -158.065 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1797.308066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.308066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.299385 (E_RNA) where: Base-Base interactions energy: -1238.285 where: short stacking energy: -509.451 Base-Backbone interact. energy: -3.376 local terms energy: -557.638846 where: bonds (distance) C4'-P energy: -91.663 bonds (distance) P-C4' energy: -96.665 flat angles C4'-P-C4' energy: -131.966 flat angles P-C4'-P energy: -79.145 tors. eta vs tors. theta energy: -158.200 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1703.480963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.480963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.962896 (E_RNA) where: Base-Base interactions energy: -1178.702 where: short stacking energy: -497.511 Base-Backbone interact. energy: -1.470 local terms energy: -526.790800 where: bonds (distance) C4'-P energy: -118.808 bonds (distance) P-C4' energy: -93.621 flat angles C4'-P-C4' energy: -105.011 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: -147.506 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1606.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.476058 (E_RNA) where: Base-Base interactions energy: -1097.579 where: short stacking energy: -432.127 Base-Backbone interact. energy: -3.161 local terms energy: -510.735853 where: bonds (distance) C4'-P energy: -90.550 bonds (distance) P-C4' energy: -106.875 flat angles C4'-P-C4' energy: -115.791 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -121.673 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1626.116620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.116620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.456115 (E_RNA) where: Base-Base interactions energy: -1118.401 where: short stacking energy: -454.697 Base-Backbone interact. energy: -1.569 local terms energy: -518.486075 where: bonds (distance) C4'-P energy: -95.727 bonds (distance) P-C4' energy: -108.756 flat angles C4'-P-C4' energy: -105.109 flat angles P-C4'-P energy: -62.610 tors. eta vs tors. theta energy: -146.284 Dist. restrs. and SS energy: 12.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1412.530065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.530065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.446876 (E_RNA) where: Base-Base interactions energy: -980.606 where: short stacking energy: -395.088 Base-Backbone interact. energy: -1.660 local terms energy: -450.180192 where: bonds (distance) C4'-P energy: -86.427 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -104.154 flat angles P-C4'-P energy: -77.088 tors. eta vs tors. theta energy: -109.251 Dist. restrs. and SS energy: 19.917 (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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2184.810909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.810909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.268846 (E_RNA) where: Base-Base interactions energy: -1497.763 where: short stacking energy: -637.841 Base-Backbone interact. energy: -3.548 local terms energy: -685.957491 where: bonds (distance) C4'-P energy: -118.908 bonds (distance) P-C4' energy: -121.021 flat angles C4'-P-C4' energy: -146.722 flat angles P-C4'-P energy: -99.405 tors. eta vs tors. theta energy: -199.902 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2119.303830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.303830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.735102 (E_RNA) where: Base-Base interactions energy: -1454.730 where: short stacking energy: -616.770 Base-Backbone interact. energy: -3.501 local terms energy: -664.503711 where: bonds (distance) C4'-P energy: -114.767 bonds (distance) P-C4' energy: -124.146 flat angles C4'-P-C4' energy: -144.836 flat angles P-C4'-P energy: -95.911 tors. eta vs tors. theta energy: -184.843 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2054.657679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.657679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.000964 (E_RNA) where: Base-Base interactions energy: -1421.044 where: short stacking energy: -607.996 Base-Backbone interact. energy: -1.493 local terms energy: -634.464724 where: bonds (distance) C4'-P energy: -109.801 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -131.369 flat angles P-C4'-P energy: -76.800 tors. eta vs tors. theta energy: -192.715 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1980.801482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.801482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.545375 (E_RNA) where: Base-Base interactions energy: -1358.264 where: short stacking energy: -564.508 Base-Backbone interact. energy: 0.985 local terms energy: -630.266674 where: bonds (distance) C4'-P energy: -112.549 bonds (distance) P-C4' energy: -108.564 flat angles C4'-P-C4' energy: -137.399 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -178.583 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1870.344165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.344165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.599567 (E_RNA) where: Base-Base interactions energy: -1289.602 where: short stacking energy: -524.748 Base-Backbone interact. energy: -1.171 local terms energy: -583.826760 where: bonds (distance) C4'-P energy: -91.273 bonds (distance) P-C4' energy: -107.359 flat angles C4'-P-C4' energy: -125.096 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -170.445 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1759.110626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.110626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.925076 (E_RNA) where: Base-Base interactions energy: -1188.692 where: short stacking energy: -494.300 Base-Backbone interact. energy: -2.806 local terms energy: -574.426399 where: bonds (distance) C4'-P energy: -112.530 bonds (distance) P-C4' energy: -108.180 flat angles C4'-P-C4' energy: -124.426 flat angles P-C4'-P energy: -76.057 tors. eta vs tors. theta energy: -153.233 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1726.015996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.015996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.511980 (E_RNA) where: Base-Base interactions energy: -1192.225 where: short stacking energy: -477.449 Base-Backbone interact. energy: -0.984 local terms energy: -537.303260 where: bonds (distance) C4'-P energy: -105.877 bonds (distance) P-C4' energy: -93.792 flat angles C4'-P-C4' energy: -117.295 flat angles P-C4'-P energy: -71.313 tors. eta vs tors. theta energy: -149.026 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1666.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.405790 (E_RNA) where: Base-Base interactions energy: -1129.198 where: short stacking energy: -465.263 Base-Backbone interact. energy: -2.949 local terms energy: -540.259064 where: bonds (distance) C4'-P energy: -86.116 bonds (distance) P-C4' energy: -104.408 flat angles C4'-P-C4' energy: -122.634 flat angles P-C4'-P energy: -75.759 tors. eta vs tors. theta energy: -151.342 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: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1617.067293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.067293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.043000 (E_RNA) where: Base-Base interactions energy: -1088.038 where: short stacking energy: -442.932 Base-Backbone interact. energy: 4.839 local terms energy: -542.844315 where: bonds (distance) C4'-P energy: -98.490 bonds (distance) P-C4' energy: -112.305 flat angles C4'-P-C4' energy: -124.225 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -128.487 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1390.729836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.729836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.840936 (E_RNA) where: Base-Base interactions energy: -949.412 where: short stacking energy: -389.848 Base-Backbone interact. energy: 1.187 local terms energy: -455.615501 where: bonds (distance) C4'-P energy: -94.446 bonds (distance) P-C4' energy: -90.611 flat angles C4'-P-C4' energy: -93.218 flat angles P-C4'-P energy: -60.230 tors. eta vs tors. theta energy: -117.111 Dist. restrs. and SS energy: 13.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2153.040839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.040839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.011015 (E_RNA) where: Base-Base interactions energy: -1485.849 where: short stacking energy: -616.026 Base-Backbone interact. energy: -0.809 local terms energy: -668.352536 where: bonds (distance) C4'-P energy: -114.908 bonds (distance) P-C4' energy: -134.147 flat angles C4'-P-C4' energy: -139.867 flat angles P-C4'-P energy: -91.434 tors. eta vs tors. theta energy: -187.997 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: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2084.452011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.452011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.416094 (E_RNA) where: Base-Base interactions energy: -1422.321 where: short stacking energy: -606.256 Base-Backbone interact. energy: -3.421 local terms energy: -661.674234 where: bonds (distance) C4'-P energy: -108.479 bonds (distance) P-C4' energy: -119.595 flat angles C4'-P-C4' energy: -140.673 flat angles P-C4'-P energy: -99.186 tors. eta vs tors. theta energy: -193.742 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2028.451101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.451101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.119265 (E_RNA) where: Base-Base interactions energy: -1397.541 where: short stacking energy: -586.875 Base-Backbone interact. energy: -1.388 local terms energy: -632.190940 where: bonds (distance) C4'-P energy: -103.490 bonds (distance) P-C4' energy: -119.193 flat angles C4'-P-C4' energy: -139.699 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -184.526 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1976.512418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.512418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.396154 (E_RNA) where: Base-Base interactions energy: -1358.926 where: short stacking energy: -574.029 Base-Backbone interact. energy: 0.199 local terms energy: -623.669029 where: bonds (distance) C4'-P energy: -110.940 bonds (distance) P-C4' energy: -116.294 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -75.998 tors. eta vs tors. theta energy: -187.639 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1827.808173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.808173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.200295 (E_RNA) where: Base-Base interactions energy: -1256.225 where: short stacking energy: -537.985 Base-Backbone interact. energy: -2.572 local terms energy: -572.403200 where: bonds (distance) C4'-P energy: -103.796 bonds (distance) P-C4' energy: -108.747 flat angles C4'-P-C4' energy: -128.182 flat angles P-C4'-P energy: -76.953 tors. eta vs tors. theta energy: -154.725 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: 89 Temperature: 1.150000 Total energy: -1780.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.110855 (E_RNA) where: Base-Base interactions energy: -1236.913 where: short stacking energy: -514.055 Base-Backbone interact. energy: -1.089 local terms energy: -548.108467 where: bonds (distance) C4'-P energy: -100.113 bonds (distance) P-C4' energy: -115.470 flat angles C4'-P-C4' energy: -124.174 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -143.898 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1699.946396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.946396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.271987 (E_RNA) where: Base-Base interactions energy: -1153.913 where: short stacking energy: -484.791 Base-Backbone interact. energy: -2.179 local terms energy: -547.180082 where: bonds (distance) C4'-P energy: -105.871 bonds (distance) P-C4' energy: -104.738 flat angles C4'-P-C4' energy: -121.312 flat angles P-C4'-P energy: -72.706 tors. eta vs tors. theta energy: -142.553 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1629.229080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.229080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.964213 (E_RNA) where: Base-Base interactions energy: -1135.856 where: short stacking energy: -482.180 Base-Backbone interact. energy: -0.375 local terms energy: -501.733050 where: bonds (distance) C4'-P energy: -85.458 bonds (distance) P-C4' energy: -103.686 flat angles C4'-P-C4' energy: -102.188 flat angles P-C4'-P energy: -73.805 tors. eta vs tors. theta energy: -136.597 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1536.405808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.405808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.764532 (E_RNA) where: Base-Base interactions energy: -1065.417 where: short stacking energy: -442.332 Base-Backbone interact. energy: -0.908 local terms energy: -483.438964 where: bonds (distance) C4'-P energy: -70.242 bonds (distance) P-C4' energy: -104.386 flat angles C4'-P-C4' energy: -110.123 flat angles P-C4'-P energy: -78.756 tors. eta vs tors. theta energy: -119.932 Dist. restrs. and SS energy: 13.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1401.670202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.670202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.915388 (E_RNA) where: Base-Base interactions energy: -959.267 where: short stacking energy: -385.616 Base-Backbone interact. energy: -1.055 local terms energy: -458.593815 where: bonds (distance) C4'-P energy: -93.478 bonds (distance) P-C4' energy: -88.054 flat angles C4'-P-C4' energy: -125.029 flat angles P-C4'-P energy: -53.092 tors. eta vs tors. theta energy: -98.941 Dist. restrs. and SS energy: 17.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2190.103219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.103219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.368763 (E_RNA) where: Base-Base interactions energy: -1530.897 where: short stacking energy: -631.401 Base-Backbone interact. energy: -2.828 local terms energy: -658.643997 where: bonds (distance) C4'-P energy: -104.179 bonds (distance) P-C4' energy: -122.030 flat angles C4'-P-C4' energy: -144.022 flat angles P-C4'-P energy: -94.395 tors. eta vs tors. theta energy: -194.018 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: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2123.556829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.556829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.828198 (E_RNA) where: Base-Base interactions energy: -1476.781 where: short stacking energy: -611.956 Base-Backbone interact. energy: -2.061 local terms energy: -647.986663 where: bonds (distance) C4'-P energy: -124.428 bonds (distance) P-C4' energy: -121.544 flat angles C4'-P-C4' energy: -136.839 flat angles P-C4'-P energy: -77.466 tors. eta vs tors. theta energy: -187.710 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2059.247281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.247281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.815904 (E_RNA) where: Base-Base interactions energy: -1419.235 where: short stacking energy: -589.713 Base-Backbone interact. energy: 0.870 local terms energy: -648.450757 where: bonds (distance) C4'-P energy: -126.432 bonds (distance) P-C4' energy: -123.919 flat angles C4'-P-C4' energy: -128.409 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -190.728 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1975.782403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.782403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.977689 (E_RNA) where: Base-Base interactions energy: -1338.399 where: short stacking energy: -568.979 Base-Backbone interact. energy: -3.508 local terms energy: -636.070272 where: bonds (distance) C4'-P energy: -120.328 bonds (distance) P-C4' energy: -123.022 flat angles C4'-P-C4' energy: -136.144 flat angles P-C4'-P energy: -73.691 tors. eta vs tors. theta energy: -182.886 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1854.149809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.149809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.517231 (E_RNA) where: Base-Base interactions energy: -1270.862 where: short stacking energy: -527.655 Base-Backbone interact. energy: -0.071 local terms energy: -585.584510 where: bonds (distance) C4'-P energy: -104.314 bonds (distance) P-C4' energy: -109.420 flat angles C4'-P-C4' energy: -119.382 flat angles P-C4'-P energy: -91.957 tors. eta vs tors. theta energy: -160.512 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1788.987472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.987472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.373376 (E_RNA) where: Base-Base interactions energy: -1218.393 where: short stacking energy: -512.192 Base-Backbone interact. energy: -3.346 local terms energy: -570.633871 where: bonds (distance) C4'-P energy: -116.043 bonds (distance) P-C4' energy: -90.110 flat angles C4'-P-C4' energy: -133.958 flat angles P-C4'-P energy: -85.632 tors. eta vs tors. theta energy: -144.891 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1713.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.031530 (E_RNA) where: Base-Base interactions energy: -1176.795 where: short stacking energy: -495.179 Base-Backbone interact. energy: -0.367 local terms energy: -541.869693 where: bonds (distance) C4'-P energy: -102.686 bonds (distance) P-C4' energy: -108.408 flat angles C4'-P-C4' energy: -112.068 flat angles P-C4'-P energy: -70.749 tors. eta vs tors. theta energy: -147.959 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1628.116639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.116639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.072871 (E_RNA) where: Base-Base interactions energy: -1108.195 where: short stacking energy: -456.551 Base-Backbone interact. energy: 2.096 local terms energy: -526.973670 where: bonds (distance) C4'-P energy: -99.270 bonds (distance) P-C4' energy: -94.399 flat angles C4'-P-C4' energy: -124.898 flat angles P-C4'-P energy: -63.764 tors. eta vs tors. theta energy: -144.642 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1577.133359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.133359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.542773 (E_RNA) where: Base-Base interactions energy: -1059.872 where: short stacking energy: -401.769 Base-Backbone interact. energy: -0.138 local terms energy: -525.533400 where: bonds (distance) C4'-P energy: -99.421 bonds (distance) P-C4' energy: -102.870 flat angles C4'-P-C4' energy: -104.109 flat angles P-C4'-P energy: -98.954 tors. eta vs tors. theta energy: -120.179 Dist. restrs. and SS energy: 8.409 (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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1394.004816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.004816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.400632 (E_RNA) where: Base-Base interactions energy: -954.110 where: short stacking energy: -370.881 Base-Backbone interact. energy: -0.295 local terms energy: -457.995449 where: bonds (distance) C4'-P energy: -112.638 bonds (distance) P-C4' energy: -89.940 flat angles C4'-P-C4' energy: -90.791 flat angles P-C4'-P energy: -64.100 tors. eta vs tors. theta energy: -100.526 Dist. restrs. and SS energy: 18.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2158.327728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.327728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.636880 (E_RNA) where: Base-Base interactions energy: -1495.437 where: short stacking energy: -617.964 Base-Backbone interact. energy: -2.072 local terms energy: -662.127881 where: bonds (distance) C4'-P energy: -118.176 bonds (distance) P-C4' energy: -120.225 flat angles C4'-P-C4' energy: -143.049 flat angles P-C4'-P energy: -91.994 tors. eta vs tors. theta energy: -188.683 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2101.644386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.644386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.189836 (E_RNA) where: Base-Base interactions energy: -1458.928 where: short stacking energy: -595.634 Base-Backbone interact. energy: -3.387 local terms energy: -641.874726 where: bonds (distance) C4'-P energy: -114.061 bonds (distance) P-C4' energy: -121.040 flat angles C4'-P-C4' energy: -143.514 flat angles P-C4'-P energy: -80.287 tors. eta vs tors. theta energy: -182.974 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2066.222038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.222038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.365566 (E_RNA) where: Base-Base interactions energy: -1422.297 where: short stacking energy: -595.893 Base-Backbone interact. energy: -2.768 local terms energy: -648.300734 where: bonds (distance) C4'-P energy: -118.680 bonds (distance) P-C4' energy: -123.536 flat angles C4'-P-C4' energy: -128.616 flat angles P-C4'-P energy: -81.079 tors. eta vs tors. theta energy: -196.391 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1941.978542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.978542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.047253 (E_RNA) where: Base-Base interactions energy: -1324.460 where: short stacking energy: -544.383 Base-Backbone interact. energy: -1.929 local terms energy: -619.658282 where: bonds (distance) C4'-P energy: -105.441 bonds (distance) P-C4' energy: -122.021 flat angles C4'-P-C4' energy: -128.705 flat angles P-C4'-P energy: -95.013 tors. eta vs tors. theta energy: -168.478 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1846.098017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.098017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.492844 (E_RNA) where: Base-Base interactions energy: -1264.849 where: short stacking energy: -518.052 Base-Backbone interact. energy: 0.276 local terms energy: -584.920417 where: bonds (distance) C4'-P energy: -99.644 bonds (distance) P-C4' energy: -114.635 flat angles C4'-P-C4' energy: -122.396 flat angles P-C4'-P energy: -88.124 tors. eta vs tors. theta energy: -160.121 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1769.807584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.807584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.444796 (E_RNA) where: Base-Base interactions energy: -1239.175 where: short stacking energy: -510.594 Base-Backbone interact. energy: -1.644 local terms energy: -534.625677 where: bonds (distance) C4'-P energy: -93.479 bonds (distance) P-C4' energy: -89.720 flat angles C4'-P-C4' energy: -132.324 flat angles P-C4'-P energy: -75.650 tors. eta vs tors. theta energy: -143.452 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1756.022869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.022869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.202388 (E_RNA) where: Base-Base interactions energy: -1197.217 where: short stacking energy: -488.993 Base-Backbone interact. energy: -1.843 local terms energy: -561.141933 where: bonds (distance) C4'-P energy: -87.214 bonds (distance) P-C4' energy: -108.789 flat angles C4'-P-C4' energy: -129.905 flat angles P-C4'-P energy: -77.191 tors. eta vs tors. theta energy: -158.042 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1595.082927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.082927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.488164 (E_RNA) where: Base-Base interactions energy: -1090.355 where: short stacking energy: -447.942 Base-Backbone interact. energy: 1.001 local terms energy: -515.133498 where: bonds (distance) C4'-P energy: -96.734 bonds (distance) P-C4' energy: -97.693 flat angles C4'-P-C4' energy: -110.435 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -124.772 Dist. restrs. and SS energy: 9.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1569.206020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.206020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.887198 (E_RNA) where: Base-Base interactions energy: -1048.235 where: short stacking energy: -450.302 Base-Backbone interact. energy: -0.962 local terms energy: -526.690010 where: bonds (distance) C4'-P energy: -106.379 bonds (distance) P-C4' energy: -97.607 flat angles C4'-P-C4' energy: -113.389 flat angles P-C4'-P energy: -78.512 tors. eta vs tors. theta energy: -130.803 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1413.347261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.347261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.539246 (E_RNA) where: Base-Base interactions energy: -1016.431 where: short stacking energy: -400.850 Base-Backbone interact. energy: 0.564 local terms energy: -402.672468 where: bonds (distance) C4'-P energy: -73.137 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -101.443 flat angles P-C4'-P energy: -52.604 tors. eta vs tors. theta energy: -105.741 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: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2186.247381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.247381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.754043 (E_RNA) where: Base-Base interactions energy: -1492.649 where: short stacking energy: -620.443 Base-Backbone interact. energy: -1.252 local terms energy: -694.853177 where: bonds (distance) C4'-P energy: -142.785 bonds (distance) P-C4' energy: -108.812 flat angles C4'-P-C4' energy: -151.554 flat angles P-C4'-P energy: -105.809 tors. eta vs tors. theta energy: -185.894 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2099.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.954790 (E_RNA) where: Base-Base interactions energy: -1453.934 where: short stacking energy: -589.113 Base-Backbone interact. energy: -3.130 local terms energy: -644.890521 where: bonds (distance) C4'-P energy: -96.245 bonds (distance) P-C4' energy: -120.038 flat angles C4'-P-C4' energy: -141.668 flat angles P-C4'-P energy: -100.114 tors. eta vs tors. theta energy: -186.825 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2033.964771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.964771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.708908 (E_RNA) where: Base-Base interactions energy: -1422.163 where: short stacking energy: -563.170 Base-Backbone interact. energy: -1.044 local terms energy: -617.501956 where: bonds (distance) C4'-P energy: -97.865 bonds (distance) P-C4' energy: -115.299 flat angles C4'-P-C4' energy: -138.106 flat angles P-C4'-P energy: -84.675 tors. eta vs tors. theta energy: -181.558 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: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1974.462493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.462493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.861962 (E_RNA) where: Base-Base interactions energy: -1384.228 where: short stacking energy: -579.634 Base-Backbone interact. energy: -3.255 local terms energy: -589.378542 where: bonds (distance) C4'-P energy: -102.316 bonds (distance) P-C4' energy: -112.951 flat angles C4'-P-C4' energy: -124.623 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -176.595 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: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1858.858834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.858834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.917403 (E_RNA) where: Base-Base interactions energy: -1283.969 where: short stacking energy: -550.264 Base-Backbone interact. energy: 0.267 local terms energy: -576.214867 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -114.381 flat angles C4'-P-C4' energy: -130.927 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -161.049 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1775.607078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.607078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.671044 (E_RNA) where: Base-Base interactions energy: -1218.049 where: short stacking energy: -517.535 Base-Backbone interact. energy: -2.219 local terms energy: -559.403022 where: bonds (distance) C4'-P energy: -102.877 bonds (distance) P-C4' energy: -107.736 flat angles C4'-P-C4' energy: -122.614 flat angles P-C4'-P energy: -74.454 tors. eta vs tors. theta energy: -151.723 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1686.077519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.077519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.054705 (E_RNA) where: Base-Base interactions energy: -1127.893 where: short stacking energy: -487.989 Base-Backbone interact. energy: 0.848 local terms energy: -563.009672 where: bonds (distance) C4'-P energy: -118.400 bonds (distance) P-C4' energy: -97.863 flat angles C4'-P-C4' energy: -117.364 flat angles P-C4'-P energy: -89.255 tors. eta vs tors. theta energy: -140.128 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1607.962416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.962416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.398874 (E_RNA) where: Base-Base interactions energy: -1054.585 where: short stacking energy: -441.642 Base-Backbone interact. energy: -1.129 local terms energy: -559.685117 where: bonds (distance) C4'-P energy: -122.144 bonds (distance) P-C4' energy: -110.322 flat angles C4'-P-C4' energy: -120.022 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -128.655 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: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1566.497045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.497045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.687089 (E_RNA) where: Base-Base interactions energy: -1076.951 where: short stacking energy: -430.899 Base-Backbone interact. energy: -3.905 local terms energy: -487.831362 where: bonds (distance) C4'-P energy: -99.195 bonds (distance) P-C4' energy: -94.745 flat angles C4'-P-C4' energy: -104.840 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -117.989 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1403.160060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.160060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.679872 (E_RNA) where: Base-Base interactions energy: -953.582 where: short stacking energy: -380.285 Base-Backbone interact. energy: 3.103 local terms energy: -469.200580 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -98.813 flat angles C4'-P-C4' energy: -105.395 flat angles P-C4'-P energy: -70.778 tors. eta vs tors. theta energy: -106.073 Dist. restrs. and SS energy: 16.520 (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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2178.655074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.655074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.501291 (E_RNA) where: Base-Base interactions energy: -1514.070 where: short stacking energy: -619.898 Base-Backbone interact. energy: -1.675 local terms energy: -665.755811 where: bonds (distance) C4'-P energy: -123.721 bonds (distance) P-C4' energy: -121.494 flat angles C4'-P-C4' energy: -123.454 flat angles P-C4'-P energy: -97.837 tors. eta vs tors. theta energy: -199.250 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: 2, replica: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2127.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.306491 (E_RNA) where: Base-Base interactions energy: -1473.025 where: short stacking energy: -583.916 Base-Backbone interact. energy: -1.269 local terms energy: -658.012854 where: bonds (distance) C4'-P energy: -116.045 bonds (distance) P-C4' energy: -117.802 flat angles C4'-P-C4' energy: -137.707 flat angles P-C4'-P energy: -97.756 tors. eta vs tors. theta energy: -188.703 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2088.565896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.565896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.653885 (E_RNA) where: Base-Base interactions energy: -1431.527 where: short stacking energy: -581.846 Base-Backbone interact. energy: -1.544 local terms energy: -659.583537 where: bonds (distance) C4'-P energy: -115.694 bonds (distance) P-C4' energy: -129.797 flat angles C4'-P-C4' energy: -137.610 flat angles P-C4'-P energy: -96.506 tors. eta vs tors. theta energy: -179.977 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1950.062889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.062889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.676575 (E_RNA) where: Base-Base interactions energy: -1330.028 where: short stacking energy: -563.783 Base-Backbone interact. energy: -1.261 local terms energy: -623.387333 where: bonds (distance) C4'-P energy: -110.808 bonds (distance) P-C4' energy: -117.699 flat angles C4'-P-C4' energy: -133.140 flat angles P-C4'-P energy: -80.175 tors. eta vs tors. theta energy: -181.565 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: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1868.637143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.637143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.719363 (E_RNA) where: Base-Base interactions energy: -1279.288 where: short stacking energy: -535.540 Base-Backbone interact. energy: 3.609 local terms energy: -598.040528 where: bonds (distance) C4'-P energy: -97.674 bonds (distance) P-C4' energy: -137.571 flat angles C4'-P-C4' energy: -120.977 flat angles P-C4'-P energy: -78.458 tors. eta vs tors. theta energy: -163.362 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1782.624313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.624313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.641778 (E_RNA) where: Base-Base interactions energy: -1202.362 where: short stacking energy: -512.774 Base-Backbone interact. energy: -2.767 local terms energy: -586.512355 where: bonds (distance) C4'-P energy: -109.474 bonds (distance) P-C4' energy: -119.209 flat angles C4'-P-C4' energy: -133.568 flat angles P-C4'-P energy: -70.615 tors. eta vs tors. theta energy: -153.647 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1688.297345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.297345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.817400 (E_RNA) where: Base-Base interactions energy: -1147.878 where: short stacking energy: -473.635 Base-Backbone interact. energy: -4.077 local terms energy: -543.861808 where: bonds (distance) C4'-P energy: -100.743 bonds (distance) P-C4' energy: -122.818 flat angles C4'-P-C4' energy: -112.715 flat angles P-C4'-P energy: -75.389 tors. eta vs tors. theta energy: -132.197 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1631.775937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.775937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.904302 (E_RNA) where: Base-Base interactions energy: -1097.808 where: short stacking energy: -452.920 Base-Backbone interact. energy: -2.434 local terms energy: -539.662169 where: bonds (distance) C4'-P energy: -110.851 bonds (distance) P-C4' energy: -106.959 flat angles C4'-P-C4' energy: -112.862 flat angles P-C4'-P energy: -65.833 tors. eta vs tors. theta energy: -143.157 Dist. restrs. and SS energy: 8.128 (S_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: 93 Temperature: 1.300000 Total energy: -1555.811133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.811133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.002399 (E_RNA) where: Base-Base interactions energy: -1083.979 where: short stacking energy: -435.631 Base-Backbone interact. energy: -4.342 local terms energy: -469.680622 where: bonds (distance) C4'-P energy: -78.824 bonds (distance) P-C4' energy: -107.424 flat angles C4'-P-C4' energy: -106.290 flat angles P-C4'-P energy: -65.327 tors. eta vs tors. theta energy: -111.815 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1354.345497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.345497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.144978 (E_RNA) where: Base-Base interactions energy: -908.257 where: short stacking energy: -365.811 Base-Backbone interact. energy: 0.894 local terms energy: -460.781495 where: bonds (distance) C4'-P energy: -95.294 bonds (distance) P-C4' energy: -93.040 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -66.952 tors. eta vs tors. theta energy: -96.412 Dist. restrs. and SS energy: 13.799 (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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2154.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.060282 (E_RNA) where: Base-Base interactions energy: -1518.934 where: short stacking energy: -604.771 Base-Backbone interact. energy: -2.711 local terms energy: -640.414806 where: bonds (distance) C4'-P energy: -123.436 bonds (distance) P-C4' energy: -122.601 flat angles C4'-P-C4' energy: -130.284 flat angles P-C4'-P energy: -85.385 tors. eta vs tors. theta energy: -178.710 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2118.072261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.072261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.942481 (E_RNA) where: Base-Base interactions energy: -1455.368 where: short stacking energy: -599.719 Base-Backbone interact. energy: -0.604 local terms energy: -663.970531 where: bonds (distance) C4'-P energy: -133.517 bonds (distance) P-C4' energy: -97.485 flat angles C4'-P-C4' energy: -139.073 flat angles P-C4'-P energy: -104.284 tors. eta vs tors. theta energy: -189.611 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2072.168272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.168272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.495350 (E_RNA) where: Base-Base interactions energy: -1416.762 where: short stacking energy: -604.269 Base-Backbone interact. energy: -2.591 local terms energy: -657.142332 where: bonds (distance) C4'-P energy: -130.788 bonds (distance) P-C4' energy: -105.479 flat angles C4'-P-C4' energy: -139.158 flat angles P-C4'-P energy: -89.955 tors. eta vs tors. theta energy: -191.762 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: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1947.700254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.700254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.804889 (E_RNA) where: Base-Base interactions energy: -1337.207 where: short stacking energy: -545.327 Base-Backbone interact. energy: -2.581 local terms energy: -611.016649 where: bonds (distance) C4'-P energy: -125.075 bonds (distance) P-C4' energy: -121.322 flat angles C4'-P-C4' energy: -122.004 flat angles P-C4'-P energy: -77.740 tors. eta vs tors. theta energy: -164.876 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1858.323762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.323762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.842811 (E_RNA) where: Base-Base interactions energy: -1273.440 where: short stacking energy: -532.720 Base-Backbone interact. energy: -0.054 local terms energy: -586.349121 where: bonds (distance) C4'-P energy: -106.231 bonds (distance) P-C4' energy: -108.098 flat angles C4'-P-C4' energy: -132.140 flat angles P-C4'-P energy: -80.957 tors. eta vs tors. theta energy: -158.923 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1761.980209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.980209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.068435 (E_RNA) where: Base-Base interactions energy: -1183.090 where: short stacking energy: -492.579 Base-Backbone interact. energy: -4.485 local terms energy: -578.493201 where: bonds (distance) C4'-P energy: -108.737 bonds (distance) P-C4' energy: -98.846 flat angles C4'-P-C4' energy: -128.262 flat angles P-C4'-P energy: -87.602 tors. eta vs tors. theta energy: -155.046 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1675.553973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.553973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.295081 (E_RNA) where: Base-Base interactions energy: -1131.365 where: short stacking energy: -492.793 Base-Backbone interact. energy: -3.036 local terms energy: -544.894702 where: bonds (distance) C4'-P energy: -108.182 bonds (distance) P-C4' energy: -106.364 flat angles C4'-P-C4' energy: -106.669 flat angles P-C4'-P energy: -78.139 tors. eta vs tors. theta energy: -145.541 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: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1575.845124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.845124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.839052 (E_RNA) where: Base-Base interactions energy: -1081.406 where: short stacking energy: -445.568 Base-Backbone interact. energy: 5.419 local terms energy: -509.851412 where: bonds (distance) C4'-P energy: -85.443 bonds (distance) P-C4' energy: -105.731 flat angles C4'-P-C4' energy: -120.530 flat angles P-C4'-P energy: -75.936 tors. eta vs tors. theta energy: -122.211 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1573.483936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.483936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.127476 (E_RNA) where: Base-Base interactions energy: -1062.193 where: short stacking energy: -436.979 Base-Backbone interact. energy: -2.044 local terms energy: -511.890635 where: bonds (distance) C4'-P energy: -90.490 bonds (distance) P-C4' energy: -113.759 flat angles C4'-P-C4' energy: -109.368 flat angles P-C4'-P energy: -75.437 tors. eta vs tors. theta energy: -122.836 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1370.969225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.969225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.047616 (E_RNA) where: Base-Base interactions energy: -966.987 where: short stacking energy: -382.175 Base-Backbone interact. energy: 2.610 local terms energy: -423.670593 where: bonds (distance) C4'-P energy: -97.135 bonds (distance) P-C4' energy: -93.264 flat angles C4'-P-C4' energy: -100.660 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -78.030 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2167.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.861572 (E_RNA) where: Base-Base interactions energy: -1499.691 where: short stacking energy: -601.739 Base-Backbone interact. energy: -2.292 local terms energy: -671.879132 where: bonds (distance) C4'-P energy: -130.044 bonds (distance) P-C4' energy: -124.104 flat angles C4'-P-C4' energy: -141.723 flat angles P-C4'-P energy: -90.569 tors. eta vs tors. theta energy: -185.439 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2106.629677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.629677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.382567 (E_RNA) where: Base-Base interactions energy: -1432.130 where: short stacking energy: -590.084 Base-Backbone interact. energy: -3.349 local terms energy: -673.904282 where: bonds (distance) C4'-P energy: -119.354 bonds (distance) P-C4' energy: -116.867 flat angles C4'-P-C4' energy: -128.657 flat angles P-C4'-P energy: -106.469 tors. eta vs tors. theta energy: -202.557 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2054.517034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.517034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.250360 (E_RNA) where: Base-Base interactions energy: -1410.326 where: short stacking energy: -592.727 Base-Backbone interact. energy: -2.471 local terms energy: -644.453296 where: bonds (distance) C4'-P energy: -118.937 bonds (distance) P-C4' energy: -106.827 flat angles C4'-P-C4' energy: -141.669 flat angles P-C4'-P energy: -90.834 tors. eta vs tors. theta energy: -186.186 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1966.525941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.525941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.056975 (E_RNA) where: Base-Base interactions energy: -1333.153 where: short stacking energy: -568.302 Base-Backbone interact. energy: -0.281 local terms energy: -636.623048 where: bonds (distance) C4'-P energy: -108.316 bonds (distance) P-C4' energy: -125.308 flat angles C4'-P-C4' energy: -128.139 flat angles P-C4'-P energy: -94.683 tors. eta vs tors. theta energy: -180.176 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1856.496916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.496916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.652005 (E_RNA) where: Base-Base interactions energy: -1279.613 where: short stacking energy: -509.586 Base-Backbone interact. energy: -0.256 local terms energy: -578.783355 where: bonds (distance) C4'-P energy: -108.928 bonds (distance) P-C4' energy: -113.343 flat angles C4'-P-C4' energy: -129.369 flat angles P-C4'-P energy: -73.020 tors. eta vs tors. theta energy: -154.123 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1756.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.922473 (E_RNA) where: Base-Base interactions energy: -1202.920 where: short stacking energy: -481.418 Base-Backbone interact. energy: -1.201 local terms energy: -554.800820 where: bonds (distance) C4'-P energy: -101.110 bonds (distance) P-C4' energy: -108.530 flat angles C4'-P-C4' energy: -113.675 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -148.636 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: 95 Temperature: 1.200000 Total energy: -1690.684624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.684624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.910938 (E_RNA) where: Base-Base interactions energy: -1185.164 where: short stacking energy: -495.703 Base-Backbone interact. energy: -2.861 local terms energy: -509.885547 where: bonds (distance) C4'-P energy: -97.948 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -125.894 flat angles P-C4'-P energy: -60.327 tors. eta vs tors. theta energy: -140.226 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1592.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.937297 (E_RNA) where: Base-Base interactions energy: -1093.666 where: short stacking energy: -460.784 Base-Backbone interact. energy: 3.406 local terms energy: -512.678248 where: bonds (distance) C4'-P energy: -111.080 bonds (distance) P-C4' energy: -86.145 flat angles C4'-P-C4' energy: -107.822 flat angles P-C4'-P energy: -78.095 tors. eta vs tors. theta energy: -129.536 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1540.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.082953 (E_RNA) where: Base-Base interactions energy: -1057.266 where: short stacking energy: -441.806 Base-Backbone interact. energy: -1.286 local terms energy: -488.531513 where: bonds (distance) C4'-P energy: -80.568 bonds (distance) P-C4' energy: -89.681 flat angles C4'-P-C4' energy: -116.294 flat angles P-C4'-P energy: -61.914 tors. eta vs tors. theta energy: -140.074 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1399.444611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.444611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.868298 (E_RNA) where: Base-Base interactions energy: -963.694 where: short stacking energy: -364.603 Base-Backbone interact. energy: 4.214 local terms energy: -454.388839 where: bonds (distance) C4'-P energy: -105.643 bonds (distance) P-C4' energy: -92.903 flat angles C4'-P-C4' energy: -100.730 flat angles P-C4'-P energy: -62.798 tors. eta vs tors. theta energy: -92.315 Dist. restrs. and SS energy: 14.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2157.178282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.178282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.221039 (E_RNA) where: Base-Base interactions energy: -1516.197 where: short stacking energy: -614.803 Base-Backbone interact. energy: 1.003 local terms energy: -647.027770 where: bonds (distance) C4'-P energy: -109.930 bonds (distance) P-C4' energy: -132.004 flat angles C4'-P-C4' energy: -127.480 flat angles P-C4'-P energy: -91.420 tors. eta vs tors. theta energy: -186.194 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2137.293357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.293357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.701978 (E_RNA) where: Base-Base interactions energy: -1454.298 where: short stacking energy: -595.831 Base-Backbone interact. energy: -2.112 local terms energy: -684.292358 where: bonds (distance) C4'-P energy: -121.162 bonds (distance) P-C4' energy: -121.594 flat angles C4'-P-C4' energy: -147.410 flat angles P-C4'-P energy: -100.510 tors. eta vs tors. theta energy: -193.616 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2072.198245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.198245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.527852 (E_RNA) where: Base-Base interactions energy: -1426.737 where: short stacking energy: -600.580 Base-Backbone interact. energy: -3.284 local terms energy: -643.506628 where: bonds (distance) C4'-P energy: -111.631 bonds (distance) P-C4' energy: -126.383 flat angles C4'-P-C4' energy: -137.267 flat angles P-C4'-P energy: -90.875 tors. eta vs tors. theta energy: -177.350 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1974.326242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.326242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.411026 (E_RNA) where: Base-Base interactions energy: -1342.971 where: short stacking energy: -558.139 Base-Backbone interact. energy: -2.473 local terms energy: -632.966811 where: bonds (distance) C4'-P energy: -119.409 bonds (distance) P-C4' energy: -112.137 flat angles C4'-P-C4' energy: -120.647 flat angles P-C4'-P energy: -93.257 tors. eta vs tors. theta energy: -187.516 Dist. restrs. and SS energy: 4.085 (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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1892.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.089634 (E_RNA) where: Base-Base interactions energy: -1287.520 where: short stacking energy: -533.017 Base-Backbone interact. energy: -1.937 local terms energy: -607.632600 where: bonds (distance) C4'-P energy: -115.115 bonds (distance) P-C4' energy: -109.359 flat angles C4'-P-C4' energy: -133.396 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -162.990 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1793.268233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.268233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.952551 (E_RNA) where: Base-Base interactions energy: -1214.277 where: short stacking energy: -505.204 Base-Backbone interact. energy: -3.639 local terms energy: -582.036952 where: bonds (distance) C4'-P energy: -111.758 bonds (distance) P-C4' energy: -125.955 flat angles C4'-P-C4' energy: -118.441 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -163.401 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1715.121206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.121206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.525657 (E_RNA) where: Base-Base interactions energy: -1178.971 where: short stacking energy: -507.279 Base-Backbone interact. energy: -2.698 local terms energy: -535.856400 where: bonds (distance) C4'-P energy: -95.044 bonds (distance) P-C4' energy: -103.175 flat angles C4'-P-C4' energy: -123.625 flat angles P-C4'-P energy: -60.242 tors. eta vs tors. theta energy: -153.770 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1600.970534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.970534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.954501 (E_RNA) where: Base-Base interactions energy: -1093.546 where: short stacking energy: -469.300 Base-Backbone interact. energy: -4.316 local terms energy: -514.092676 where: bonds (distance) C4'-P energy: -74.409 bonds (distance) P-C4' energy: -102.969 flat angles C4'-P-C4' energy: -112.286 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -139.945 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1544.159369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.159369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.234451 (E_RNA) where: Base-Base interactions energy: -1051.659 where: short stacking energy: -425.319 Base-Backbone interact. energy: 2.479 local terms energy: -504.054466 where: bonds (distance) C4'-P energy: -101.302 bonds (distance) P-C4' energy: -99.364 flat angles C4'-P-C4' energy: -111.928 flat angles P-C4'-P energy: -54.382 tors. eta vs tors. theta energy: -137.079 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1372.358382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.358382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.136514 (E_RNA) where: Base-Base interactions energy: -947.573 where: short stacking energy: -368.017 Base-Backbone interact. energy: 3.359 local terms energy: -439.922565 where: bonds (distance) C4'-P energy: -104.692 bonds (distance) P-C4' energy: -103.091 flat angles C4'-P-C4' energy: -81.054 flat angles P-C4'-P energy: -54.784 tors. eta vs tors. theta energy: -96.302 Dist. restrs. and SS energy: 11.778 (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: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2161.783251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.783251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.938617 (E_RNA) where: Base-Base interactions energy: -1483.785 where: short stacking energy: -625.261 Base-Backbone interact. energy: -3.266 local terms energy: -681.888105 where: bonds (distance) C4'-P energy: -115.784 bonds (distance) P-C4' energy: -127.694 flat angles C4'-P-C4' energy: -145.629 flat angles P-C4'-P energy: -90.975 tors. eta vs tors. theta energy: -201.806 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2134.591328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.591328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.908480 (E_RNA) where: Base-Base interactions energy: -1479.964 where: short stacking energy: -600.704 Base-Backbone interact. energy: -3.139 local terms energy: -654.804734 where: bonds (distance) C4'-P energy: -127.567 bonds (distance) P-C4' energy: -115.834 flat angles C4'-P-C4' energy: -141.397 flat angles P-C4'-P energy: -77.911 tors. eta vs tors. theta energy: -192.095 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2053.078096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.078096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.580277 (E_RNA) where: Base-Base interactions energy: -1426.637 where: short stacking energy: -572.484 Base-Backbone interact. energy: -2.821 local terms energy: -627.122554 where: bonds (distance) C4'-P energy: -111.987 bonds (distance) P-C4' energy: -130.343 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -73.590 tors. eta vs tors. theta energy: -178.495 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1974.910359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.910359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.396719 (E_RNA) where: Base-Base interactions energy: -1355.110 where: short stacking energy: -542.162 Base-Backbone interact. energy: -3.273 local terms energy: -619.013844 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -109.485 flat angles C4'-P-C4' energy: -125.590 flat angles P-C4'-P energy: -84.968 tors. eta vs tors. theta energy: -177.220 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: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1866.821588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.821588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.111027 (E_RNA) where: Base-Base interactions energy: -1280.434 where: short stacking energy: -530.302 Base-Backbone interact. energy: 2.407 local terms energy: -592.083399 where: bonds (distance) C4'-P energy: -114.122 bonds (distance) P-C4' energy: -113.207 flat angles C4'-P-C4' energy: -119.248 flat angles P-C4'-P energy: -79.975 tors. eta vs tors. theta energy: -165.531 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1789.194217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.194217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.725704 (E_RNA) where: Base-Base interactions energy: -1229.934 where: short stacking energy: -519.345 Base-Backbone interact. energy: -0.800 local terms energy: -560.992047 where: bonds (distance) C4'-P energy: -91.184 bonds (distance) P-C4' energy: -98.136 flat angles C4'-P-C4' energy: -129.913 flat angles P-C4'-P energy: -84.594 tors. eta vs tors. theta energy: -157.166 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1728.850576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.850576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.755424 (E_RNA) where: Base-Base interactions energy: -1200.952 where: short stacking energy: -501.442 Base-Backbone interact. energy: -2.208 local terms energy: -529.595874 where: bonds (distance) C4'-P energy: -101.179 bonds (distance) P-C4' energy: -94.724 flat angles C4'-P-C4' energy: -113.522 flat angles P-C4'-P energy: -73.981 tors. eta vs tors. theta energy: -146.191 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: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1623.669376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.669376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.123831 (E_RNA) where: Base-Base interactions energy: -1101.458 where: short stacking energy: -460.127 Base-Backbone interact. energy: 2.934 local terms energy: -538.600141 where: bonds (distance) C4'-P energy: -100.848 bonds (distance) P-C4' energy: -119.616 flat angles C4'-P-C4' energy: -106.904 flat angles P-C4'-P energy: -79.356 tors. eta vs tors. theta energy: -131.876 Dist. restrs. and SS energy: 13.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1568.445833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.445833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.713194 (E_RNA) where: Base-Base interactions energy: -1077.119 where: short stacking energy: -429.488 Base-Backbone interact. energy: 1.284 local terms energy: -495.878798 where: bonds (distance) C4'-P energy: -100.446 bonds (distance) P-C4' energy: -94.852 flat angles C4'-P-C4' energy: -106.681 flat angles P-C4'-P energy: -64.195 tors. eta vs tors. theta energy: -129.705 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1372.364729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.364729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.256725 (E_RNA) where: Base-Base interactions energy: -949.881 where: short stacking energy: -377.941 Base-Backbone interact. energy: -0.673 local terms energy: -445.703177 where: bonds (distance) C4'-P energy: -96.159 bonds (distance) P-C4' energy: -93.862 flat angles C4'-P-C4' energy: -101.937 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -103.855 Dist. restrs. and SS energy: 23.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2156.740495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.740495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.006533 (E_RNA) where: Base-Base interactions energy: -1496.852 where: short stacking energy: -638.614 Base-Backbone interact. energy: -4.310 local terms energy: -662.844106 where: bonds (distance) C4'-P energy: -115.835 bonds (distance) P-C4' energy: -141.435 flat angles C4'-P-C4' energy: -127.815 flat angles P-C4'-P energy: -86.305 tors. eta vs tors. theta energy: -191.453 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2129.421766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.421766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.891889 (E_RNA) where: Base-Base interactions energy: -1481.402 where: short stacking energy: -608.822 Base-Backbone interact. energy: -0.248 local terms energy: -651.241573 where: bonds (distance) C4'-P energy: -121.225 bonds (distance) P-C4' energy: -115.724 flat angles C4'-P-C4' energy: -134.747 flat angles P-C4'-P energy: -92.518 tors. eta vs tors. theta energy: -187.028 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2069.572511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.572511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.529967 (E_RNA) where: Base-Base interactions energy: -1419.448 where: short stacking energy: -589.779 Base-Backbone interact. energy: 1.126 local terms energy: -654.207591 where: bonds (distance) C4'-P energy: -115.962 bonds (distance) P-C4' energy: -122.841 flat angles C4'-P-C4' energy: -130.432 flat angles P-C4'-P energy: -96.289 tors. eta vs tors. theta energy: -188.683 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1989.222784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.222784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.376930 (E_RNA) where: Base-Base interactions energy: -1343.658 where: short stacking energy: -581.710 Base-Backbone interact. energy: -2.170 local terms energy: -645.548880 where: bonds (distance) C4'-P energy: -125.860 bonds (distance) P-C4' energy: -113.693 flat angles C4'-P-C4' energy: -138.023 flat angles P-C4'-P energy: -80.269 tors. eta vs tors. theta energy: -187.704 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: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1853.034155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.034155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.582683 (E_RNA) where: Base-Base interactions energy: -1265.162 where: short stacking energy: -528.267 Base-Backbone interact. energy: -0.731 local terms energy: -589.690195 where: bonds (distance) C4'-P energy: -113.660 bonds (distance) P-C4' energy: -107.537 flat angles C4'-P-C4' energy: -124.441 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -168.003 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1777.777979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.777979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.682093 (E_RNA) where: Base-Base interactions energy: -1207.460 where: short stacking energy: -497.370 Base-Backbone interact. energy: 2.174 local terms energy: -578.395697 where: bonds (distance) C4'-P energy: -105.421 bonds (distance) P-C4' energy: -104.250 flat angles C4'-P-C4' energy: -128.681 flat angles P-C4'-P energy: -85.840 tors. eta vs tors. theta energy: -154.204 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: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1677.242749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.242749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.682774 (E_RNA) where: Base-Base interactions energy: -1151.115 where: short stacking energy: -460.016 Base-Backbone interact. energy: -2.289 local terms energy: -530.279315 where: bonds (distance) C4'-P energy: -103.695 bonds (distance) P-C4' energy: -93.997 flat angles C4'-P-C4' energy: -124.046 flat angles P-C4'-P energy: -67.925 tors. eta vs tors. theta energy: -140.617 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1620.949190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.949190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.837107 (E_RNA) where: Base-Base interactions energy: -1147.519 where: short stacking energy: -471.288 Base-Backbone interact. energy: -2.059 local terms energy: -482.258630 where: bonds (distance) C4'-P energy: -98.074 bonds (distance) P-C4' energy: -81.511 flat angles C4'-P-C4' energy: -114.241 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -139.681 Dist. restrs. and SS energy: 10.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1563.903320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.903320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.769970 (E_RNA) where: Base-Base interactions energy: -1088.256 where: short stacking energy: -445.922 Base-Backbone interact. energy: -0.356 local terms energy: -479.157738 where: bonds (distance) C4'-P energy: -91.381 bonds (distance) P-C4' energy: -98.789 flat angles C4'-P-C4' energy: -112.568 flat angles P-C4'-P energy: -63.646 tors. eta vs tors. theta energy: -112.774 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: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1357.568725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.568725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.370764 (E_RNA) where: Base-Base interactions energy: -915.190 where: short stacking energy: -373.406 Base-Backbone interact. energy: 2.508 local terms energy: -456.688658 where: bonds (distance) C4'-P energy: -85.374 bonds (distance) P-C4' energy: -97.903 flat angles C4'-P-C4' energy: -95.132 flat angles P-C4'-P energy: -66.850 tors. eta vs tors. theta energy: -111.429 Dist. restrs. and SS energy: 11.802 (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: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2181.737606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.737606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.560256 (E_RNA) where: Base-Base interactions energy: -1505.838 where: short stacking energy: -630.068 Base-Backbone interact. energy: -1.287 local terms energy: -679.434897 where: bonds (distance) C4'-P energy: -129.350 bonds (distance) P-C4' energy: -120.353 flat angles C4'-P-C4' energy: -149.457 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -191.961 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2133.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.463060 (E_RNA) where: Base-Base interactions energy: -1496.217 where: short stacking energy: -611.658 Base-Backbone interact. energy: -3.673 local terms energy: -639.573271 where: bonds (distance) C4'-P energy: -112.164 bonds (distance) P-C4' energy: -118.480 flat angles C4'-P-C4' energy: -136.411 flat angles P-C4'-P energy: -85.961 tors. eta vs tors. theta energy: -186.557 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2069.148637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.148637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.387704 (E_RNA) where: Base-Base interactions energy: -1427.931 where: short stacking energy: -577.264 Base-Backbone interact. energy: 3.341 local terms energy: -646.797617 where: bonds (distance) C4'-P energy: -123.784 bonds (distance) P-C4' energy: -128.830 flat angles C4'-P-C4' energy: -134.372 flat angles P-C4'-P energy: -80.896 tors. eta vs tors. theta energy: -178.916 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1997.418163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.752815 (E_RNA) where: Base-Base interactions energy: -1382.030 where: short stacking energy: -572.656 Base-Backbone interact. energy: 0.709 local terms energy: -619.431204 where: bonds (distance) C4'-P energy: -105.937 bonds (distance) P-C4' energy: -103.892 flat angles C4'-P-C4' energy: -130.450 flat angles P-C4'-P energy: -95.844 tors. eta vs tors. theta energy: -183.308 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1863.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.736702 (E_RNA) where: Base-Base interactions energy: -1278.283 where: short stacking energy: -523.428 Base-Backbone interact. energy: -2.800 local terms energy: -585.653711 where: bonds (distance) C4'-P energy: -87.212 bonds (distance) P-C4' energy: -116.198 flat angles C4'-P-C4' energy: -137.814 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -156.808 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1786.647242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.647242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.461441 (E_RNA) where: Base-Base interactions energy: -1200.489 where: short stacking energy: -494.587 Base-Backbone interact. energy: -3.132 local terms energy: -586.840199 where: bonds (distance) C4'-P energy: -118.010 bonds (distance) P-C4' energy: -117.188 flat angles C4'-P-C4' energy: -118.251 flat angles P-C4'-P energy: -75.072 tors. eta vs tors. theta energy: -158.319 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: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1676.831014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.831014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.651096 (E_RNA) where: Base-Base interactions energy: -1126.970 where: short stacking energy: -448.850 Base-Backbone interact. energy: -0.447 local terms energy: -554.234512 where: bonds (distance) C4'-P energy: -99.881 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -113.184 flat angles P-C4'-P energy: -69.047 tors. eta vs tors. theta energy: -144.258 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1658.185216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.426424 (E_RNA) where: Base-Base interactions energy: -1120.486 where: short stacking energy: -474.334 Base-Backbone interact. energy: 4.688 local terms energy: -546.628481 where: bonds (distance) C4'-P energy: -105.463 bonds (distance) P-C4' energy: -94.129 flat angles C4'-P-C4' energy: -120.940 flat angles P-C4'-P energy: -76.507 tors. eta vs tors. theta energy: -149.589 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: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1530.990627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.990627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.111278 (E_RNA) where: Base-Base interactions energy: -1061.298 where: short stacking energy: -428.876 Base-Backbone interact. energy: -0.134 local terms energy: -472.679440 where: bonds (distance) C4'-P energy: -85.408 bonds (distance) P-C4' energy: -97.921 flat angles C4'-P-C4' energy: -102.381 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -119.147 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: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1397.269939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.269939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.358520 (E_RNA) where: Base-Base interactions energy: -937.775 where: short stacking energy: -394.557 Base-Backbone interact. energy: -1.672 local terms energy: -472.911690 where: bonds (distance) C4'-P energy: -95.332 bonds (distance) P-C4' energy: -97.561 flat angles C4'-P-C4' energy: -97.643 flat angles P-C4'-P energy: -61.173 tors. eta vs tors. theta energy: -121.202 Dist. restrs. and SS energy: 15.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2163.191059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.191059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.678868 (E_RNA) where: Base-Base interactions energy: -1488.319 where: short stacking energy: -639.700 Base-Backbone interact. energy: -3.811 local terms energy: -677.548075 where: bonds (distance) C4'-P energy: -130.008 bonds (distance) P-C4' energy: -108.138 flat angles C4'-P-C4' energy: -146.307 flat angles P-C4'-P energy: -94.127 tors. eta vs tors. theta energy: -198.969 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2104.512314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.512314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.952682 (E_RNA) where: Base-Base interactions energy: -1446.281 where: short stacking energy: -604.756 Base-Backbone interact. energy: -2.412 local terms energy: -661.260024 where: bonds (distance) C4'-P energy: -120.905 bonds (distance) P-C4' energy: -128.282 flat angles C4'-P-C4' energy: -130.289 flat angles P-C4'-P energy: -98.805 tors. eta vs tors. theta energy: -182.978 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2070.428690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.428690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.260181 (E_RNA) where: Base-Base interactions energy: -1448.396 where: short stacking energy: -565.218 Base-Backbone interact. energy: -2.915 local terms energy: -620.949323 where: bonds (distance) C4'-P energy: -94.782 bonds (distance) P-C4' energy: -122.127 flat angles C4'-P-C4' energy: -135.522 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -177.595 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1986.839161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.839161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.593442 (E_RNA) where: Base-Base interactions energy: -1354.818 where: short stacking energy: -563.947 Base-Backbone interact. energy: -1.576 local terms energy: -635.198876 where: bonds (distance) C4'-P energy: -115.911 bonds (distance) P-C4' energy: -119.837 flat angles C4'-P-C4' energy: -133.502 flat angles P-C4'-P energy: -83.292 tors. eta vs tors. theta energy: -182.658 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1887.717698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.717698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.697239 (E_RNA) where: Base-Base interactions energy: -1278.044 where: short stacking energy: -551.682 Base-Backbone interact. energy: -3.182 local terms energy: -610.471282 where: bonds (distance) C4'-P energy: -111.182 bonds (distance) P-C4' energy: -127.969 flat angles C4'-P-C4' energy: -129.703 flat angles P-C4'-P energy: -76.602 tors. eta vs tors. theta energy: -165.015 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1780.036139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.363072 (E_RNA) where: Base-Base interactions energy: -1219.544 where: short stacking energy: -481.387 Base-Backbone interact. energy: -2.238 local terms energy: -562.581020 where: bonds (distance) C4'-P energy: -100.178 bonds (distance) P-C4' energy: -114.778 flat angles C4'-P-C4' energy: -119.353 flat angles P-C4'-P energy: -71.216 tors. eta vs tors. theta energy: -157.056 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: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1700.797077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.797077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.666472 (E_RNA) where: Base-Base interactions energy: -1171.811 where: short stacking energy: -486.547 Base-Backbone interact. energy: -1.700 local terms energy: -532.155774 where: bonds (distance) C4'-P energy: -100.424 bonds (distance) P-C4' energy: -105.137 flat angles C4'-P-C4' energy: -110.727 flat angles P-C4'-P energy: -72.624 tors. eta vs tors. theta energy: -143.244 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1657.028190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.028190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.834032 (E_RNA) where: Base-Base interactions energy: -1112.852 where: short stacking energy: -500.586 Base-Backbone interact. energy: -1.999 local terms energy: -549.982498 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -94.572 flat angles C4'-P-C4' energy: -105.399 flat angles P-C4'-P energy: -71.895 tors. eta vs tors. theta energy: -169.271 Dist. restrs. and SS energy: 7.806 (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: 100 Temperature: 1.300000 Total energy: -1597.688892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.688892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.366456 (E_RNA) where: Base-Base interactions energy: -1071.646 where: short stacking energy: -474.117 Base-Backbone interact. energy: -0.113 local terms energy: -530.607162 where: bonds (distance) C4'-P energy: -95.210 bonds (distance) P-C4' energy: -105.046 flat angles C4'-P-C4' energy: -111.603 flat angles P-C4'-P energy: -71.105 tors. eta vs tors. theta energy: -147.643 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: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1315.881418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.881418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.195031 (E_RNA) where: Base-Base interactions energy: -909.450 where: short stacking energy: -366.885 Base-Backbone interact. energy: -4.685 local terms energy: -430.060305 where: bonds (distance) C4'-P energy: -90.346 bonds (distance) P-C4' energy: -94.195 flat angles C4'-P-C4' energy: -102.820 flat angles P-C4'-P energy: -58.569 tors. eta vs tors. theta energy: -84.130 Dist. restrs. and SS energy: 28.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2155.114117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.114117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.442019 (E_RNA) where: Base-Base interactions energy: -1498.345 where: short stacking energy: -594.087 Base-Backbone interact. energy: -0.806 local terms energy: -660.291585 where: bonds (distance) C4'-P energy: -123.010 bonds (distance) P-C4' energy: -114.605 flat angles C4'-P-C4' energy: -135.371 flat angles P-C4'-P energy: -103.003 tors. eta vs tors. theta energy: -184.302 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2125.861753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.861753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.437564 (E_RNA) where: Base-Base interactions energy: -1434.626 where: short stacking energy: -596.154 Base-Backbone interact. energy: -1.267 local terms energy: -695.544385 where: bonds (distance) C4'-P energy: -135.215 bonds (distance) P-C4' energy: -117.635 flat angles C4'-P-C4' energy: -135.914 flat angles P-C4'-P energy: -102.171 tors. eta vs tors. theta energy: -204.610 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2086.873210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.873210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.286995 (E_RNA) where: Base-Base interactions energy: -1438.832 where: short stacking energy: -594.451 Base-Backbone interact. energy: 1.359 local terms energy: -652.813831 where: bonds (distance) C4'-P energy: -123.007 bonds (distance) P-C4' energy: -110.407 flat angles C4'-P-C4' energy: -142.821 flat angles P-C4'-P energy: -94.100 tors. eta vs tors. theta energy: -182.478 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1961.521393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.521393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.602114 (E_RNA) where: Base-Base interactions energy: -1332.144 where: short stacking energy: -557.597 Base-Backbone interact. energy: -3.633 local terms energy: -628.825407 where: bonds (distance) C4'-P energy: -126.004 bonds (distance) P-C4' energy: -120.977 flat angles C4'-P-C4' energy: -122.494 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -183.285 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1872.563371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.563371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.571501 (E_RNA) where: Base-Base interactions energy: -1290.616 where: short stacking energy: -551.892 Base-Backbone interact. energy: -1.276 local terms energy: -583.679897 where: bonds (distance) C4'-P energy: -108.567 bonds (distance) P-C4' energy: -93.863 flat angles C4'-P-C4' energy: -138.764 flat angles P-C4'-P energy: -80.468 tors. eta vs tors. theta energy: -162.017 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1776.172103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.172103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.847125 (E_RNA) where: Base-Base interactions energy: -1237.516 where: short stacking energy: -504.264 Base-Backbone interact. energy: -1.248 local terms energy: -539.082377 where: bonds (distance) C4'-P energy: -113.771 bonds (distance) P-C4' energy: -86.778 flat angles C4'-P-C4' energy: -121.176 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -149.832 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1716.910757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.910757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.215860 (E_RNA) where: Base-Base interactions energy: -1188.404 where: short stacking energy: -475.253 Base-Backbone interact. energy: -0.949 local terms energy: -530.862290 where: bonds (distance) C4'-P energy: -98.611 bonds (distance) P-C4' energy: -105.427 flat angles C4'-P-C4' energy: -110.005 flat angles P-C4'-P energy: -72.522 tors. eta vs tors. theta energy: -144.297 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1668.622329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.622329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.173817 (E_RNA) where: Base-Base interactions energy: -1126.616 where: short stacking energy: -460.526 Base-Backbone interact. energy: 0.357 local terms energy: -548.914631 where: bonds (distance) C4'-P energy: -98.438 bonds (distance) P-C4' energy: -116.709 flat angles C4'-P-C4' energy: -120.218 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -139.694 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1577.946287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.946287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.487087 (E_RNA) where: Base-Base interactions energy: -1097.908 where: short stacking energy: -440.280 Base-Backbone interact. energy: -0.571 local terms energy: -487.007724 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -69.362 flat angles C4'-P-C4' energy: -105.705 flat angles P-C4'-P energy: -78.984 tors. eta vs tors. theta energy: -125.021 Dist. restrs. and SS energy: 7.541 (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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1353.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.037163 (E_RNA) where: Base-Base interactions energy: -938.054 where: short stacking energy: -383.377 Base-Backbone interact. energy: 0.105 local terms energy: -428.088682 where: bonds (distance) C4'-P energy: -77.766 bonds (distance) P-C4' energy: -100.097 flat angles C4'-P-C4' energy: -81.296 flat angles P-C4'-P energy: -49.653 tors. eta vs tors. theta energy: -119.277 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2175.350521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.350521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.855867 (E_RNA) where: Base-Base interactions energy: -1492.552 where: short stacking energy: -598.323 Base-Backbone interact. energy: -2.022 local terms energy: -685.282086 where: bonds (distance) C4'-P energy: -136.206 bonds (distance) P-C4' energy: -116.213 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -98.901 tors. eta vs tors. theta energy: -189.634 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2128.151001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.151001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.685236 (E_RNA) where: Base-Base interactions energy: -1474.318 where: short stacking energy: -615.592 Base-Backbone interact. energy: -1.140 local terms energy: -656.226985 where: bonds (distance) C4'-P energy: -124.002 bonds (distance) P-C4' energy: -108.855 flat angles C4'-P-C4' energy: -142.524 flat angles P-C4'-P energy: -85.330 tors. eta vs tors. theta energy: -195.516 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: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2092.803419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.803419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.858907 (E_RNA) where: Base-Base interactions energy: -1448.545 where: short stacking energy: -591.489 Base-Backbone interact. energy: -4.313 local terms energy: -642.000317 where: bonds (distance) C4'-P energy: -124.904 bonds (distance) P-C4' energy: -100.679 flat angles C4'-P-C4' energy: -145.222 flat angles P-C4'-P energy: -82.224 tors. eta vs tors. theta energy: -188.971 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: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2004.712252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.712252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.163075 (E_RNA) where: Base-Base interactions energy: -1368.054 where: short stacking energy: -579.511 Base-Backbone interact. energy: -1.361 local terms energy: -639.747796 where: bonds (distance) C4'-P energy: -107.782 bonds (distance) P-C4' energy: -127.257 flat angles C4'-P-C4' energy: -130.971 flat angles P-C4'-P energy: -87.444 tors. eta vs tors. theta energy: -186.294 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: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1848.286450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.286450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.894131 (E_RNA) where: Base-Base interactions energy: -1272.821 where: short stacking energy: -511.188 Base-Backbone interact. energy: 2.515 local terms energy: -580.588459 where: bonds (distance) C4'-P energy: -110.476 bonds (distance) P-C4' energy: -108.436 flat angles C4'-P-C4' energy: -127.743 flat angles P-C4'-P energy: -78.681 tors. eta vs tors. theta energy: -155.252 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1812.528555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.630463 (E_RNA) where: Base-Base interactions energy: -1254.484 where: short stacking energy: -514.634 Base-Backbone interact. energy: -0.418 local terms energy: -559.728699 where: bonds (distance) C4'-P energy: -114.324 bonds (distance) P-C4' energy: -103.725 flat angles C4'-P-C4' energy: -122.966 flat angles P-C4'-P energy: -64.341 tors. eta vs tors. theta energy: -154.373 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1701.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.466194 (E_RNA) where: Base-Base interactions energy: -1159.217 where: short stacking energy: -489.401 Base-Backbone interact. energy: 1.397 local terms energy: -549.646336 where: bonds (distance) C4'-P energy: -95.051 bonds (distance) P-C4' energy: -99.220 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -85.636 tors. eta vs tors. theta energy: -140.544 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1594.658477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.658477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.062496 (E_RNA) where: Base-Base interactions energy: -1098.537 where: short stacking energy: -470.554 Base-Backbone interact. energy: -1.162 local terms energy: -500.363520 where: bonds (distance) C4'-P energy: -106.345 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -107.582 flat angles P-C4'-P energy: -63.009 tors. eta vs tors. theta energy: -137.595 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1612.948743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.948743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.563162 (E_RNA) where: Base-Base interactions energy: -1111.826 where: short stacking energy: -456.662 Base-Backbone interact. energy: -1.361 local terms energy: -504.375876 where: bonds (distance) C4'-P energy: -93.437 bonds (distance) P-C4' energy: -103.842 flat angles C4'-P-C4' energy: -105.107 flat angles P-C4'-P energy: -66.003 tors. eta vs tors. theta energy: -135.987 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: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1372.254279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.254279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.071089 (E_RNA) where: Base-Base interactions energy: -964.379 where: short stacking energy: -394.623 Base-Backbone interact. energy: -1.243 local terms energy: -420.448207 where: bonds (distance) C4'-P energy: -83.580 bonds (distance) P-C4' energy: -78.334 flat angles C4'-P-C4' energy: -87.061 flat angles P-C4'-P energy: -61.371 tors. eta vs tors. theta energy: -110.102 Dist. restrs. and SS energy: 13.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2170.888332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.888332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.189783 (E_RNA) where: Base-Base interactions energy: -1483.901 where: short stacking energy: -622.914 Base-Backbone interact. energy: -1.890 local terms energy: -689.398310 where: bonds (distance) C4'-P energy: -123.161 bonds (distance) P-C4' energy: -127.333 flat angles C4'-P-C4' energy: -140.960 flat angles P-C4'-P energy: -102.869 tors. eta vs tors. theta energy: -195.077 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2114.411401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.411401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.491270 (E_RNA) where: Base-Base interactions energy: -1464.495 where: short stacking energy: -587.934 Base-Backbone interact. energy: -2.745 local terms energy: -649.251348 where: bonds (distance) C4'-P energy: -111.145 bonds (distance) P-C4' energy: -116.237 flat angles C4'-P-C4' energy: -142.822 flat angles P-C4'-P energy: -99.531 tors. eta vs tors. theta energy: -179.517 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2092.892437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.892437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.314251 (E_RNA) where: Base-Base interactions energy: -1467.742 where: short stacking energy: -631.809 Base-Backbone interact. energy: -2.460 local terms energy: -625.112259 where: bonds (distance) C4'-P energy: -110.986 bonds (distance) P-C4' energy: -101.452 flat angles C4'-P-C4' energy: -140.295 flat angles P-C4'-P energy: -78.350 tors. eta vs tors. theta energy: -194.028 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1964.306739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.306739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.968033 (E_RNA) where: Base-Base interactions energy: -1358.049 where: short stacking energy: -571.778 Base-Backbone interact. energy: -3.047 local terms energy: -605.872326 where: bonds (distance) C4'-P energy: -108.729 bonds (distance) P-C4' energy: -114.031 flat angles C4'-P-C4' energy: -127.370 flat angles P-C4'-P energy: -78.947 tors. eta vs tors. theta energy: -176.796 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1858.224197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.224197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.364029 (E_RNA) where: Base-Base interactions energy: -1300.604 where: short stacking energy: -526.127 Base-Backbone interact. energy: -3.590 local terms energy: -557.169350 where: bonds (distance) C4'-P energy: -109.294 bonds (distance) P-C4' energy: -107.687 flat angles C4'-P-C4' energy: -120.672 flat angles P-C4'-P energy: -70.574 tors. eta vs tors. theta energy: -148.944 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1830.259707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.259707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.295873 (E_RNA) where: Base-Base interactions energy: -1260.355 where: short stacking energy: -507.459 Base-Backbone interact. energy: 1.890 local terms energy: -573.831160 where: bonds (distance) C4'-P energy: -115.758 bonds (distance) P-C4' energy: -94.985 flat angles C4'-P-C4' energy: -116.048 flat angles P-C4'-P energy: -89.495 tors. eta vs tors. theta energy: -157.545 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1708.448288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.448288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.718418 (E_RNA) where: Base-Base interactions energy: -1173.269 where: short stacking energy: -486.928 Base-Backbone interact. energy: -0.219 local terms energy: -538.230061 where: bonds (distance) C4'-P energy: -111.520 bonds (distance) P-C4' energy: -102.739 flat angles C4'-P-C4' energy: -114.580 flat angles P-C4'-P energy: -61.336 tors. eta vs tors. theta energy: -148.055 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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1606.830217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.830217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.780016 (E_RNA) where: Base-Base interactions energy: -1095.248 where: short stacking energy: -471.729 Base-Backbone interact. energy: 3.047 local terms energy: -521.579215 where: bonds (distance) C4'-P energy: -95.509 bonds (distance) P-C4' energy: -111.936 flat angles C4'-P-C4' energy: -114.557 flat angles P-C4'-P energy: -73.591 tors. eta vs tors. theta energy: -125.986 Dist. restrs. and SS energy: 6.950 (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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1561.184648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.184648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.873998 (E_RNA) where: Base-Base interactions energy: -1060.596 where: short stacking energy: -432.009 Base-Backbone interact. energy: 0.009 local terms energy: -510.287362 where: bonds (distance) C4'-P energy: -92.070 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -125.534 flat angles P-C4'-P energy: -67.730 tors. eta vs tors. theta energy: -122.213 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1388.954669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.954669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.517804 (E_RNA) where: Base-Base interactions energy: -945.040 where: short stacking energy: -374.770 Base-Backbone interact. energy: -1.668 local terms energy: -455.810380 where: bonds (distance) C4'-P energy: -94.809 bonds (distance) P-C4' energy: -96.870 flat angles C4'-P-C4' energy: -111.547 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -106.951 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2183.347047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.114148 (E_RNA) where: Base-Base interactions energy: -1492.224 where: short stacking energy: -614.467 Base-Backbone interact. energy: -2.269 local terms energy: -695.620860 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -137.088 flat angles C4'-P-C4' energy: -139.575 flat angles P-C4'-P energy: -100.558 tors. eta vs tors. theta energy: -202.417 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2143.285888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.285888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.504595 (E_RNA) where: Base-Base interactions energy: -1480.244 where: short stacking energy: -582.041 Base-Backbone interact. energy: 0.968 local terms energy: -667.228652 where: bonds (distance) C4'-P energy: -125.262 bonds (distance) P-C4' energy: -124.250 flat angles C4'-P-C4' energy: -142.158 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -182.648 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2069.080476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.080476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.898713 (E_RNA) where: Base-Base interactions energy: -1423.453 where: short stacking energy: -605.340 Base-Backbone interact. energy: -1.459 local terms energy: -647.986963 where: bonds (distance) C4'-P energy: -111.830 bonds (distance) P-C4' energy: -120.727 flat angles C4'-P-C4' energy: -132.833 flat angles P-C4'-P energy: -93.406 tors. eta vs tors. theta energy: -189.191 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: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2027.517538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.517538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.413920 (E_RNA) where: Base-Base interactions energy: -1387.280 where: short stacking energy: -580.794 Base-Backbone interact. energy: -2.997 local terms energy: -640.136880 where: bonds (distance) C4'-P energy: -108.386 bonds (distance) P-C4' energy: -117.355 flat angles C4'-P-C4' energy: -133.782 flat angles P-C4'-P energy: -88.589 tors. eta vs tors. theta energy: -192.026 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: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1914.289419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.289419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.036366 (E_RNA) where: Base-Base interactions energy: -1315.549 where: short stacking energy: -537.065 Base-Backbone interact. energy: -1.622 local terms energy: -600.865830 where: bonds (distance) C4'-P energy: -116.576 bonds (distance) P-C4' energy: -111.399 flat angles C4'-P-C4' energy: -123.942 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -172.486 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1841.132251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.132251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.876849 (E_RNA) where: Base-Base interactions energy: -1265.387 where: short stacking energy: -513.603 Base-Backbone interact. energy: 0.075 local terms energy: -579.565715 where: bonds (distance) C4'-P energy: -105.257 bonds (distance) P-C4' energy: -113.223 flat angles C4'-P-C4' energy: -124.460 flat angles P-C4'-P energy: -70.728 tors. eta vs tors. theta energy: -165.899 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1734.933886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.933886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.099944 (E_RNA) where: Base-Base interactions energy: -1185.033 where: short stacking energy: -487.238 Base-Backbone interact. energy: 2.417 local terms energy: -556.483452 where: bonds (distance) C4'-P energy: -109.585 bonds (distance) P-C4' energy: -111.909 flat angles C4'-P-C4' energy: -124.369 flat angles P-C4'-P energy: -64.516 tors. eta vs tors. theta energy: -146.105 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1617.080514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.080514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.481487 (E_RNA) where: Base-Base interactions energy: -1090.008 where: short stacking energy: -478.803 Base-Backbone interact. energy: -1.260 local terms energy: -530.213471 where: bonds (distance) C4'-P energy: -81.794 bonds (distance) P-C4' energy: -97.484 flat angles C4'-P-C4' energy: -125.443 flat angles P-C4'-P energy: -83.687 tors. eta vs tors. theta energy: -141.806 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1605.024835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.872821 (E_RNA) where: Base-Base interactions energy: -1112.259 where: short stacking energy: -461.074 Base-Backbone interact. energy: 1.018 local terms energy: -497.631266 where: bonds (distance) C4'-P energy: -96.827 bonds (distance) P-C4' energy: -88.675 flat angles C4'-P-C4' energy: -111.213 flat angles P-C4'-P energy: -71.146 tors. eta vs tors. theta energy: -129.771 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1391.640038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.640038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.649529 (E_RNA) where: Base-Base interactions energy: -960.099 where: short stacking energy: -404.680 Base-Backbone interact. energy: -0.707 local terms energy: -445.843088 where: bonds (distance) C4'-P energy: -92.782 bonds (distance) P-C4' energy: -84.800 flat angles C4'-P-C4' energy: -110.137 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -99.350 Dist. restrs. and SS energy: 15.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2187.957595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.957595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.433136 (E_RNA) where: Base-Base interactions energy: -1508.335 where: short stacking energy: -626.225 Base-Backbone interact. energy: -1.566 local terms energy: -684.532171 where: bonds (distance) C4'-P energy: -110.255 bonds (distance) P-C4' energy: -132.500 flat angles C4'-P-C4' energy: -141.470 flat angles P-C4'-P energy: -106.097 tors. eta vs tors. theta energy: -194.210 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2126.796029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.796029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.984095 (E_RNA) where: Base-Base interactions energy: -1465.788 where: short stacking energy: -612.259 Base-Backbone interact. energy: -0.475 local terms energy: -664.721294 where: bonds (distance) C4'-P energy: -123.790 bonds (distance) P-C4' energy: -117.511 flat angles C4'-P-C4' energy: -137.014 flat angles P-C4'-P energy: -91.617 tors. eta vs tors. theta energy: -194.789 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2104.613512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.613512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.353488 (E_RNA) where: Base-Base interactions energy: -1458.494 where: short stacking energy: -584.180 Base-Backbone interact. energy: -4.551 local terms energy: -643.308318 where: bonds (distance) C4'-P energy: -119.649 bonds (distance) P-C4' energy: -110.444 flat angles C4'-P-C4' energy: -133.631 flat angles P-C4'-P energy: -97.555 tors. eta vs tors. theta energy: -182.030 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: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1940.342358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.342358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.370015 (E_RNA) where: Base-Base interactions energy: -1358.066 where: short stacking energy: -572.337 Base-Backbone interact. energy: 3.605 local terms energy: -588.909912 where: bonds (distance) C4'-P energy: -97.595 bonds (distance) P-C4' energy: -113.739 flat angles C4'-P-C4' energy: -129.075 flat angles P-C4'-P energy: -73.820 tors. eta vs tors. theta energy: -174.681 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1958.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.309175 (E_RNA) where: Base-Base interactions energy: -1330.668 where: short stacking energy: -561.547 Base-Backbone interact. energy: 2.181 local terms energy: -633.822207 where: bonds (distance) C4'-P energy: -113.934 bonds (distance) P-C4' energy: -107.578 flat angles C4'-P-C4' energy: -139.615 flat angles P-C4'-P energy: -89.434 tors. eta vs tors. theta energy: -183.261 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: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1828.125474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.125474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.501583 (E_RNA) where: Base-Base interactions energy: -1276.446 where: short stacking energy: -525.545 Base-Backbone interact. energy: 4.659 local terms energy: -559.714390 where: bonds (distance) C4'-P energy: -110.983 bonds (distance) P-C4' energy: -98.037 flat angles C4'-P-C4' energy: -125.388 flat angles P-C4'-P energy: -66.974 tors. eta vs tors. theta energy: -158.331 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: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1730.741906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.741906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.716344 (E_RNA) where: Base-Base interactions energy: -1189.517 where: short stacking energy: -494.872 Base-Backbone interact. energy: 0.913 local terms energy: -545.113150 where: bonds (distance) C4'-P energy: -115.468 bonds (distance) P-C4' energy: -87.216 flat angles C4'-P-C4' energy: -115.464 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -154.332 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: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1644.745174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.745174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.594504 (E_RNA) where: Base-Base interactions energy: -1092.853 where: short stacking energy: -450.196 Base-Backbone interact. energy: -1.907 local terms energy: -554.834518 where: bonds (distance) C4'-P energy: -114.816 bonds (distance) P-C4' energy: -112.722 flat angles C4'-P-C4' energy: -105.572 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -137.711 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: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1599.754850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.754850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.058954 (E_RNA) where: Base-Base interactions energy: -1084.540 where: short stacking energy: -434.672 Base-Backbone interact. energy: -1.175 local terms energy: -517.343344 where: bonds (distance) C4'-P energy: -88.391 bonds (distance) P-C4' energy: -107.813 flat angles C4'-P-C4' energy: -112.205 flat angles P-C4'-P energy: -91.331 tors. eta vs tors. theta energy: -117.604 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1386.969933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.969933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.307853 (E_RNA) where: Base-Base interactions energy: -921.929 where: short stacking energy: -367.580 Base-Backbone interact. energy: 2.033 local terms energy: -476.411727 where: bonds (distance) C4'-P energy: -98.900 bonds (distance) P-C4' energy: -98.163 flat angles C4'-P-C4' energy: -114.480 flat angles P-C4'-P energy: -79.215 tors. eta vs tors. theta energy: -85.653 Dist. restrs. and SS energy: 9.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2192.173903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.173903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.593260 (E_RNA) where: Base-Base interactions energy: -1529.346 where: short stacking energy: -622.011 Base-Backbone interact. energy: -0.869 local terms energy: -669.377304 where: bonds (distance) C4'-P energy: -126.232 bonds (distance) P-C4' energy: -116.905 flat angles C4'-P-C4' energy: -135.422 flat angles P-C4'-P energy: -97.693 tors. eta vs tors. theta energy: -193.124 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2122.846140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.846140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.331587 (E_RNA) where: Base-Base interactions energy: -1464.365 where: short stacking energy: -629.059 Base-Backbone interact. energy: -1.594 local terms energy: -661.372229 where: bonds (distance) C4'-P energy: -114.149 bonds (distance) P-C4' energy: -109.440 flat angles C4'-P-C4' energy: -143.138 flat angles P-C4'-P energy: -96.560 tors. eta vs tors. theta energy: -198.085 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: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2074.289475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.790527 (E_RNA) where: Base-Base interactions energy: -1439.299 where: short stacking energy: -584.689 Base-Backbone interact. energy: -1.641 local terms energy: -635.850637 where: bonds (distance) C4'-P energy: -105.856 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -141.186 flat angles P-C4'-P energy: -87.138 tors. eta vs tors. theta energy: -181.292 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1938.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.472562 (E_RNA) where: Base-Base interactions energy: -1304.323 where: short stacking energy: -551.957 Base-Backbone interact. energy: -3.002 local terms energy: -633.147586 where: bonds (distance) C4'-P energy: -107.632 bonds (distance) P-C4' energy: -122.674 flat angles C4'-P-C4' energy: -133.185 flat angles P-C4'-P energy: -88.219 tors. eta vs tors. theta energy: -181.439 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1984.488212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.488212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.385047 (E_RNA) where: Base-Base interactions energy: -1349.590 where: short stacking energy: -574.260 Base-Backbone interact. energy: -2.878 local terms energy: -634.916644 where: bonds (distance) C4'-P energy: -117.172 bonds (distance) P-C4' energy: -95.169 flat angles C4'-P-C4' energy: -136.743 flat angles P-C4'-P energy: -86.131 tors. eta vs tors. theta energy: -199.703 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1847.621349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.621349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.532429 (E_RNA) where: Base-Base interactions energy: -1272.045 where: short stacking energy: -524.925 Base-Backbone interact. energy: -2.241 local terms energy: -578.245819 where: bonds (distance) C4'-P energy: -104.945 bonds (distance) P-C4' energy: -100.917 flat angles C4'-P-C4' energy: -123.391 flat angles P-C4'-P energy: -87.248 tors. eta vs tors. theta energy: -161.744 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1765.313084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.313084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.176101 (E_RNA) where: Base-Base interactions energy: -1233.913 where: short stacking energy: -523.022 Base-Backbone interact. energy: -3.374 local terms energy: -536.888867 where: bonds (distance) C4'-P energy: -104.915 bonds (distance) P-C4' energy: -94.455 flat angles C4'-P-C4' energy: -122.116 flat angles P-C4'-P energy: -67.805 tors. eta vs tors. theta energy: -147.597 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1668.808530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.808530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.456495 (E_RNA) where: Base-Base interactions energy: -1142.352 where: short stacking energy: -467.890 Base-Backbone interact. energy: -2.341 local terms energy: -529.762972 where: bonds (distance) C4'-P energy: -93.656 bonds (distance) P-C4' energy: -103.772 flat angles C4'-P-C4' energy: -111.757 flat angles P-C4'-P energy: -73.847 tors. eta vs tors. theta energy: -146.730 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1561.182626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.182626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.483082 (E_RNA) where: Base-Base interactions energy: -1087.224 where: short stacking energy: -430.533 Base-Backbone interact. energy: -1.786 local terms energy: -475.472587 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -100.358 flat angles C4'-P-C4' energy: -90.954 flat angles P-C4'-P energy: -82.243 tors. eta vs tors. theta energy: -129.042 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1302.253910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.253910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.809118 (E_RNA) where: Base-Base interactions energy: -892.788 where: short stacking energy: -357.881 Base-Backbone interact. energy: -2.863 local terms energy: -426.158869 where: bonds (distance) C4'-P energy: -86.223 bonds (distance) P-C4' energy: -90.153 flat angles C4'-P-C4' energy: -109.650 flat angles P-C4'-P energy: -53.687 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: 19.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2182.975399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.975399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.885692 (E_RNA) where: Base-Base interactions energy: -1513.947 where: short stacking energy: -631.860 Base-Backbone interact. energy: -4.740 local terms energy: -671.198860 where: bonds (distance) C4'-P energy: -103.597 bonds (distance) P-C4' energy: -127.357 flat angles C4'-P-C4' energy: -152.782 flat angles P-C4'-P energy: -96.053 tors. eta vs tors. theta energy: -191.410 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2139.960761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.960761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.274515 (E_RNA) where: Base-Base interactions energy: -1459.452 where: short stacking energy: -606.227 Base-Backbone interact. energy: -0.998 local terms energy: -682.823953 where: bonds (distance) C4'-P energy: -122.109 bonds (distance) P-C4' energy: -129.310 flat angles C4'-P-C4' energy: -134.901 flat angles P-C4'-P energy: -91.352 tors. eta vs tors. theta energy: -205.151 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2064.410893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.410893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.514675 (E_RNA) where: Base-Base interactions energy: -1421.106 where: short stacking energy: -576.640 Base-Backbone interact. energy: -2.600 local terms energy: -644.808316 where: bonds (distance) C4'-P energy: -114.754 bonds (distance) P-C4' energy: -111.743 flat angles C4'-P-C4' energy: -141.994 flat angles P-C4'-P energy: -89.844 tors. eta vs tors. theta energy: -186.474 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1995.266783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.266783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.747138 (E_RNA) where: Base-Base interactions energy: -1359.217 where: short stacking energy: -576.733 Base-Backbone interact. energy: 0.022 local terms energy: -639.552527 where: bonds (distance) C4'-P energy: -118.021 bonds (distance) P-C4' energy: -123.289 flat angles C4'-P-C4' energy: -135.732 flat angles P-C4'-P energy: -79.721 tors. eta vs tors. theta energy: -182.789 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: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1927.313176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.313176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.981337 (E_RNA) where: Base-Base interactions energy: -1301.153 where: short stacking energy: -531.907 Base-Backbone interact. energy: -1.352 local terms energy: -628.476362 where: bonds (distance) C4'-P energy: -110.974 bonds (distance) P-C4' energy: -114.367 flat angles C4'-P-C4' energy: -132.655 flat angles P-C4'-P energy: -100.677 tors. eta vs tors. theta energy: -169.804 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1811.891267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.891267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.653416 (E_RNA) where: Base-Base interactions energy: -1251.619 where: short stacking energy: -498.936 Base-Backbone interact. energy: -1.370 local terms energy: -561.664424 where: bonds (distance) C4'-P energy: -90.814 bonds (distance) P-C4' energy: -116.287 flat angles C4'-P-C4' energy: -124.495 flat angles P-C4'-P energy: -82.795 tors. eta vs tors. theta energy: -147.274 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1717.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.027011 (E_RNA) where: Base-Base interactions energy: -1190.166 where: short stacking energy: -506.789 Base-Backbone interact. energy: -1.262 local terms energy: -538.599056 where: bonds (distance) C4'-P energy: -99.404 bonds (distance) P-C4' energy: -96.055 flat angles C4'-P-C4' energy: -126.710 flat angles P-C4'-P energy: -69.524 tors. eta vs tors. theta energy: -146.906 Dist. restrs. and SS energy: 12.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1611.884918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.884918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.035556 (E_RNA) where: Base-Base interactions energy: -1077.393 where: short stacking energy: -452.762 Base-Backbone interact. energy: -0.615 local terms energy: -543.028258 where: bonds (distance) C4'-P energy: -105.474 bonds (distance) P-C4' energy: -112.686 flat angles C4'-P-C4' energy: -118.110 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -133.950 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1564.554760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.554760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.031642 (E_RNA) where: Base-Base interactions energy: -1065.976 where: short stacking energy: -441.399 Base-Backbone interact. energy: 3.860 local terms energy: -508.915725 where: bonds (distance) C4'-P energy: -97.919 bonds (distance) P-C4' energy: -89.214 flat angles C4'-P-C4' energy: -119.549 flat angles P-C4'-P energy: -71.919 tors. eta vs tors. theta energy: -130.314 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1358.080520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.080520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.198840 (E_RNA) where: Base-Base interactions energy: -927.592 where: short stacking energy: -367.003 Base-Backbone interact. energy: 2.549 local terms energy: -441.155964 where: bonds (distance) C4'-P energy: -91.092 bonds (distance) P-C4' energy: -104.966 flat angles C4'-P-C4' energy: -99.780 flat angles P-C4'-P energy: -46.374 tors. eta vs tors. theta energy: -98.944 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2166.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.091748 (E_RNA) where: Base-Base interactions energy: -1499.111 where: short stacking energy: -617.190 Base-Backbone interact. energy: -1.940 local terms energy: -671.040623 where: bonds (distance) C4'-P energy: -113.978 bonds (distance) P-C4' energy: -126.425 flat angles C4'-P-C4' energy: -148.012 flat angles P-C4'-P energy: -92.297 tors. eta vs tors. theta energy: -190.329 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2126.633131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.633131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.890077 (E_RNA) where: Base-Base interactions energy: -1468.229 where: short stacking energy: -608.569 Base-Backbone interact. energy: -3.771 local terms energy: -656.890458 where: bonds (distance) C4'-P energy: -111.958 bonds (distance) P-C4' energy: -124.551 flat angles C4'-P-C4' energy: -138.550 flat angles P-C4'-P energy: -96.460 tors. eta vs tors. theta energy: -185.370 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2042.954846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.954846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.109597 (E_RNA) where: Base-Base interactions energy: -1399.019 where: short stacking energy: -568.349 Base-Backbone interact. energy: -1.780 local terms energy: -644.310244 where: bonds (distance) C4'-P energy: -122.600 bonds (distance) P-C4' energy: -107.451 flat angles C4'-P-C4' energy: -138.241 flat angles P-C4'-P energy: -96.683 tors. eta vs tors. theta energy: -179.336 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2008.034395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.034395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.545879 (E_RNA) where: Base-Base interactions energy: -1386.642 where: short stacking energy: -574.517 Base-Backbone interact. energy: -2.213 local terms energy: -621.691120 where: bonds (distance) C4'-P energy: -103.917 bonds (distance) P-C4' energy: -121.102 flat angles C4'-P-C4' energy: -130.687 flat angles P-C4'-P energy: -76.921 tors. eta vs tors. theta energy: -189.063 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1896.501184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.501184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.636726 (E_RNA) where: Base-Base interactions energy: -1292.721 where: short stacking energy: -557.766 Base-Backbone interact. energy: -2.874 local terms energy: -603.040926 where: bonds (distance) C4'-P energy: -111.094 bonds (distance) P-C4' energy: -111.506 flat angles C4'-P-C4' energy: -135.153 flat angles P-C4'-P energy: -84.364 tors. eta vs tors. theta energy: -160.924 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1805.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.061388 (E_RNA) where: Base-Base interactions energy: -1218.137 where: short stacking energy: -504.525 Base-Backbone interact. energy: 1.129 local terms energy: -592.054105 where: bonds (distance) C4'-P energy: -106.118 bonds (distance) P-C4' energy: -117.635 flat angles C4'-P-C4' energy: -132.731 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -152.163 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1709.752389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.752389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.174996 (E_RNA) where: Base-Base interactions energy: -1178.991 where: short stacking energy: -499.377 Base-Backbone interact. energy: 3.571 local terms energy: -538.755950 where: bonds (distance) C4'-P energy: -79.107 bonds (distance) P-C4' energy: -117.877 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -149.366 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: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1614.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.892208 (E_RNA) where: Base-Base interactions energy: -1117.654 where: short stacking energy: -451.617 Base-Backbone interact. energy: 0.575 local terms energy: -503.812594 where: bonds (distance) C4'-P energy: -97.858 bonds (distance) P-C4' energy: -96.207 flat angles C4'-P-C4' energy: -111.299 flat angles P-C4'-P energy: -73.955 tors. eta vs tors. theta energy: -124.493 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1589.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.863564 (E_RNA) where: Base-Base interactions energy: -1095.750 where: short stacking energy: -460.321 Base-Backbone interact. energy: -1.254 local terms energy: -495.859627 where: bonds (distance) C4'-P energy: -96.427 bonds (distance) P-C4' energy: -105.189 flat angles C4'-P-C4' energy: -106.531 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -120.528 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1338.091751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.091751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.551107 (E_RNA) where: Base-Base interactions energy: -903.019 where: short stacking energy: -357.839 Base-Backbone interact. energy: -4.328 local terms energy: -451.204357 where: bonds (distance) C4'-P energy: -100.034 bonds (distance) P-C4' energy: -79.695 flat angles C4'-P-C4' energy: -105.954 flat angles P-C4'-P energy: -62.993 tors. eta vs tors. theta energy: -102.528 Dist. restrs. and SS energy: 20.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2190.352285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.352285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.579592 (E_RNA) where: Base-Base interactions energy: -1494.827 where: short stacking energy: -627.251 Base-Backbone interact. energy: -3.301 local terms energy: -697.451699 where: bonds (distance) C4'-P energy: -122.775 bonds (distance) P-C4' energy: -135.452 flat angles C4'-P-C4' energy: -142.982 flat angles P-C4'-P energy: -105.887 tors. eta vs tors. theta energy: -190.355 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2097.152598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.152598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.011815 (E_RNA) where: Base-Base interactions energy: -1444.926 where: short stacking energy: -599.591 Base-Backbone interact. energy: -0.305 local terms energy: -655.780718 where: bonds (distance) C4'-P energy: -114.155 bonds (distance) P-C4' energy: -125.242 flat angles C4'-P-C4' energy: -147.240 flat angles P-C4'-P energy: -89.191 tors. eta vs tors. theta energy: -179.952 Dist. restrs. and SS energy: 3.859 (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: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2062.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.617167 (E_RNA) where: Base-Base interactions energy: -1412.915 where: short stacking energy: -584.980 Base-Backbone interact. energy: -4.274 local terms energy: -651.427954 where: bonds (distance) C4'-P energy: -121.472 bonds (distance) P-C4' energy: -107.939 flat angles C4'-P-C4' energy: -144.828 flat angles P-C4'-P energy: -79.901 tors. eta vs tors. theta energy: -197.287 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1962.529613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.529613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.115751 (E_RNA) where: Base-Base interactions energy: -1331.015 where: short stacking energy: -578.097 Base-Backbone interact. energy: -1.828 local terms energy: -632.273403 where: bonds (distance) C4'-P energy: -117.462 bonds (distance) P-C4' energy: -125.180 flat angles C4'-P-C4' energy: -123.443 flat angles P-C4'-P energy: -82.686 tors. eta vs tors. theta energy: -183.503 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1947.698322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.698322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.660692 (E_RNA) where: Base-Base interactions energy: -1343.119 where: short stacking energy: -543.039 Base-Backbone interact. energy: -1.661 local terms energy: -605.880546 where: bonds (distance) C4'-P energy: -114.022 bonds (distance) P-C4' energy: -116.007 flat angles C4'-P-C4' energy: -128.159 flat angles P-C4'-P energy: -61.130 tors. eta vs tors. theta energy: -186.562 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1812.092008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.092008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.857767 (E_RNA) where: Base-Base interactions energy: -1263.873 where: short stacking energy: -536.347 Base-Backbone interact. energy: -1.492 local terms energy: -551.492756 where: bonds (distance) C4'-P energy: -97.577 bonds (distance) P-C4' energy: -85.878 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -84.423 tors. eta vs tors. theta energy: -166.974 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1742.940646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.343466 (E_RNA) where: Base-Base interactions energy: -1188.901 where: short stacking energy: -472.760 Base-Backbone interact. energy: -3.250 local terms energy: -554.192245 where: bonds (distance) C4'-P energy: -112.297 bonds (distance) P-C4' energy: -105.391 flat angles C4'-P-C4' energy: -115.755 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -147.282 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: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1638.832907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.832907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.054184 (E_RNA) where: Base-Base interactions energy: -1130.362 where: short stacking energy: -446.193 Base-Backbone interact. energy: 2.260 local terms energy: -519.952262 where: bonds (distance) C4'-P energy: -102.585 bonds (distance) P-C4' energy: -102.241 flat angles C4'-P-C4' energy: -114.977 flat angles P-C4'-P energy: -63.288 tors. eta vs tors. theta energy: -136.862 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1681.710428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.710428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.796378 (E_RNA) where: Base-Base interactions energy: -1155.219 where: short stacking energy: -474.218 Base-Backbone interact. energy: -3.496 local terms energy: -530.081655 where: bonds (distance) C4'-P energy: -91.028 bonds (distance) P-C4' energy: -92.375 flat angles C4'-P-C4' energy: -120.556 flat angles P-C4'-P energy: -71.155 tors. eta vs tors. theta energy: -154.968 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1331.627986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.627986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.029278 (E_RNA) where: Base-Base interactions energy: -894.761 where: short stacking energy: -354.387 Base-Backbone interact. energy: 0.033 local terms energy: -457.301560 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -92.290 flat angles C4'-P-C4' energy: -108.810 flat angles P-C4'-P energy: -62.264 tors. eta vs tors. theta energy: -88.321 Dist. restrs. and SS energy: 20.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2152.288571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.288571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.419092 (E_RNA) where: Base-Base interactions energy: -1479.143 where: short stacking energy: -601.204 Base-Backbone interact. energy: 1.803 local terms energy: -681.079906 where: bonds (distance) C4'-P energy: -122.613 bonds (distance) P-C4' energy: -122.782 flat angles C4'-P-C4' energy: -144.657 flat angles P-C4'-P energy: -98.027 tors. eta vs tors. theta energy: -193.001 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2128.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.064567 (E_RNA) where: Base-Base interactions energy: -1480.798 where: short stacking energy: -607.069 Base-Backbone interact. energy: -2.353 local terms energy: -647.912734 where: bonds (distance) C4'-P energy: -126.308 bonds (distance) P-C4' energy: -117.170 flat angles C4'-P-C4' energy: -130.940 flat angles P-C4'-P energy: -94.846 tors. eta vs tors. theta energy: -178.649 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2101.186922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.186922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.452103 (E_RNA) where: Base-Base interactions energy: -1457.537 where: short stacking energy: -614.446 Base-Backbone interact. energy: 0.282 local terms energy: -647.196694 where: bonds (distance) C4'-P energy: -115.637 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -135.786 flat angles P-C4'-P energy: -96.198 tors. eta vs tors. theta energy: -185.258 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: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1979.173328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.173328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.969800 (E_RNA) where: Base-Base interactions energy: -1362.829 where: short stacking energy: -559.973 Base-Backbone interact. energy: -1.996 local terms energy: -619.144270 where: bonds (distance) C4'-P energy: -103.519 bonds (distance) P-C4' energy: -117.953 flat angles C4'-P-C4' energy: -136.948 flat angles P-C4'-P energy: -82.692 tors. eta vs tors. theta energy: -178.032 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1968.685158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.685158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.069819 (E_RNA) where: Base-Base interactions energy: -1364.553 where: short stacking energy: -566.804 Base-Backbone interact. energy: -2.774 local terms energy: -604.742867 where: bonds (distance) C4'-P energy: -105.262 bonds (distance) P-C4' energy: -98.916 flat angles C4'-P-C4' energy: -124.462 flat angles P-C4'-P energy: -91.530 tors. eta vs tors. theta energy: -184.572 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: 6, replica: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1833.134286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.134286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.031638 (E_RNA) where: Base-Base interactions energy: -1232.297 where: short stacking energy: -520.390 Base-Backbone interact. energy: -2.637 local terms energy: -601.098042 where: bonds (distance) C4'-P energy: -117.298 bonds (distance) P-C4' energy: -105.066 flat angles C4'-P-C4' energy: -111.842 flat angles P-C4'-P energy: -98.428 tors. eta vs tors. theta energy: -168.463 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1701.421286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.421286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.167643 (E_RNA) where: Base-Base interactions energy: -1178.596 where: short stacking energy: -494.939 Base-Backbone interact. energy: 1.723 local terms energy: -529.294529 where: bonds (distance) C4'-P energy: -97.459 bonds (distance) P-C4' energy: -103.865 flat angles C4'-P-C4' energy: -120.252 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -133.603 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1608.704260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.704260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.955800 (E_RNA) where: Base-Base interactions energy: -1094.730 where: short stacking energy: -468.288 Base-Backbone interact. energy: 3.674 local terms energy: -525.899866 where: bonds (distance) C4'-P energy: -113.290 bonds (distance) P-C4' energy: -89.610 flat angles C4'-P-C4' energy: -102.411 flat angles P-C4'-P energy: -77.624 tors. eta vs tors. theta energy: -142.963 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: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1618.381689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.381689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.658390 (E_RNA) where: Base-Base interactions energy: -1105.834 where: short stacking energy: -474.485 Base-Backbone interact. energy: -1.934 local terms energy: -523.889943 where: bonds (distance) C4'-P energy: -91.510 bonds (distance) P-C4' energy: -91.451 flat angles C4'-P-C4' energy: -135.093 flat angles P-C4'-P energy: -75.094 tors. eta vs tors. theta energy: -130.743 Dist. restrs. and SS energy: 13.277 (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: 110 Temperature: 1.350000 Total energy: -1338.986762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.986762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.976910 (E_RNA) where: Base-Base interactions energy: -895.116 where: short stacking energy: -351.022 Base-Backbone interact. energy: -0.905 local terms energy: -460.956223 where: bonds (distance) C4'-P energy: -104.489 bonds (distance) P-C4' energy: -97.797 flat angles C4'-P-C4' energy: -106.970 flat angles P-C4'-P energy: -61.259 tors. eta vs tors. theta energy: -90.440 Dist. restrs. and SS energy: 17.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2163.796740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.796740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.837421 (E_RNA) where: Base-Base interactions energy: -1475.511 where: short stacking energy: -631.679 Base-Backbone interact. energy: -3.996 local terms energy: -694.330546 where: bonds (distance) C4'-P energy: -133.562 bonds (distance) P-C4' energy: -135.299 flat angles C4'-P-C4' energy: -143.407 flat angles P-C4'-P energy: -80.129 tors. eta vs tors. theta energy: -201.934 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2132.577725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.577725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.917758 (E_RNA) where: Base-Base interactions energy: -1464.362 where: short stacking energy: -584.146 Base-Backbone interact. energy: -4.888 local terms energy: -665.668484 where: bonds (distance) C4'-P energy: -121.835 bonds (distance) P-C4' energy: -124.889 flat angles C4'-P-C4' energy: -133.067 flat angles P-C4'-P energy: -97.001 tors. eta vs tors. theta energy: -188.876 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2069.610283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.610283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.249583 (E_RNA) where: Base-Base interactions energy: -1435.196 where: short stacking energy: -578.342 Base-Backbone interact. energy: -0.883 local terms energy: -637.170477 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -120.694 flat angles C4'-P-C4' energy: -142.535 flat angles P-C4'-P energy: -87.035 tors. eta vs tors. theta energy: -169.125 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: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1984.622693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.622693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.519785 (E_RNA) where: Base-Base interactions energy: -1388.349 where: short stacking energy: -579.738 Base-Backbone interact. energy: -3.035 local terms energy: -595.136137 where: bonds (distance) C4'-P energy: -105.039 bonds (distance) P-C4' energy: -102.766 flat angles C4'-P-C4' energy: -127.969 flat angles P-C4'-P energy: -84.074 tors. eta vs tors. theta energy: -175.288 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1930.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.100898 (E_RNA) where: Base-Base interactions energy: -1327.422 where: short stacking energy: -557.548 Base-Backbone interact. energy: -2.584 local terms energy: -603.094162 where: bonds (distance) C4'-P energy: -102.379 bonds (distance) P-C4' energy: -121.210 flat angles C4'-P-C4' energy: -119.402 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -181.951 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1813.260831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.260831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.278981 (E_RNA) where: Base-Base interactions energy: -1263.569 where: short stacking energy: -521.994 Base-Backbone interact. energy: 1.574 local terms energy: -554.283558 where: bonds (distance) C4'-P energy: -101.176 bonds (distance) P-C4' energy: -94.499 flat angles C4'-P-C4' energy: -122.183 flat angles P-C4'-P energy: -80.596 tors. eta vs tors. theta energy: -155.830 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1745.517496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.517496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.170425 (E_RNA) where: Base-Base interactions energy: -1196.203 where: short stacking energy: -471.216 Base-Backbone interact. energy: -0.448 local terms energy: -554.520028 where: bonds (distance) C4'-P energy: -81.363 bonds (distance) P-C4' energy: -116.842 flat angles C4'-P-C4' energy: -124.462 flat angles P-C4'-P energy: -79.523 tors. eta vs tors. theta energy: -152.330 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1652.376638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.376638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.056602 (E_RNA) where: Base-Base interactions energy: -1157.601 where: short stacking energy: -468.112 Base-Backbone interact. energy: -2.247 local terms energy: -503.208797 where: bonds (distance) C4'-P energy: -95.855 bonds (distance) P-C4' energy: -88.993 flat angles C4'-P-C4' energy: -119.594 flat angles P-C4'-P energy: -69.283 tors. eta vs tors. theta energy: -129.484 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1537.284779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.284779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.630606 (E_RNA) where: Base-Base interactions energy: -1065.111 where: short stacking energy: -428.129 Base-Backbone interact. energy: -2.238 local terms energy: -483.281788 where: bonds (distance) C4'-P energy: -86.770 bonds (distance) P-C4' energy: -100.058 flat angles C4'-P-C4' energy: -107.574 flat angles P-C4'-P energy: -55.329 tors. eta vs tors. theta energy: -133.550 Dist. restrs. and SS energy: 13.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1299.458245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.458245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.936260 (E_RNA) where: Base-Base interactions energy: -860.076 where: short stacking energy: -357.712 Base-Backbone interact. energy: -2.115 local terms energy: -458.745443 where: bonds (distance) C4'-P energy: -94.947 bonds (distance) P-C4' energy: -99.001 flat angles C4'-P-C4' energy: -102.691 flat angles P-C4'-P energy: -57.159 tors. eta vs tors. theta energy: -104.948 Dist. restrs. and SS energy: 21.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2188.168937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.168937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.962863 (E_RNA) where: Base-Base interactions energy: -1496.350 where: short stacking energy: -625.774 Base-Backbone interact. energy: -2.839 local terms energy: -693.773816 where: bonds (distance) C4'-P energy: -119.296 bonds (distance) P-C4' energy: -131.441 flat angles C4'-P-C4' energy: -142.664 flat angles P-C4'-P energy: -93.184 tors. eta vs tors. theta energy: -207.189 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2126.857454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.857454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.444135 (E_RNA) where: Base-Base interactions energy: -1473.007 where: short stacking energy: -589.015 Base-Backbone interact. energy: -1.851 local terms energy: -654.586197 where: bonds (distance) C4'-P energy: -119.937 bonds (distance) P-C4' energy: -119.741 flat angles C4'-P-C4' energy: -141.586 flat angles P-C4'-P energy: -94.550 tors. eta vs tors. theta energy: -178.772 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2059.603852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.603852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.046623 (E_RNA) where: Base-Base interactions energy: -1418.028 where: short stacking energy: -576.777 Base-Backbone interact. energy: -3.154 local terms energy: -641.863965 where: bonds (distance) C4'-P energy: -119.629 bonds (distance) P-C4' energy: -125.902 flat angles C4'-P-C4' energy: -135.387 flat angles P-C4'-P energy: -90.549 tors. eta vs tors. theta energy: -170.397 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: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1983.281755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.281755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.726024 (E_RNA) where: Base-Base interactions energy: -1349.719 where: short stacking energy: -574.540 Base-Backbone interact. energy: -0.135 local terms energy: -635.872101 where: bonds (distance) C4'-P energy: -115.669 bonds (distance) P-C4' energy: -107.341 flat angles C4'-P-C4' energy: -137.380 flat angles P-C4'-P energy: -95.404 tors. eta vs tors. theta energy: -180.078 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1893.308100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.308100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.859181 (E_RNA) where: Base-Base interactions energy: -1261.121 where: short stacking energy: -537.361 Base-Backbone interact. energy: -2.158 local terms energy: -631.579995 where: bonds (distance) C4'-P energy: -95.605 bonds (distance) P-C4' energy: -113.178 flat angles C4'-P-C4' energy: -139.486 flat angles P-C4'-P energy: -102.616 tors. eta vs tors. theta energy: -180.696 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1832.814073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.814073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.496971 (E_RNA) where: Base-Base interactions energy: -1239.808 where: short stacking energy: -511.770 Base-Backbone interact. energy: 0.546 local terms energy: -596.235200 where: bonds (distance) C4'-P energy: -110.734 bonds (distance) P-C4' energy: -101.709 flat angles C4'-P-C4' energy: -129.284 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -175.167 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1750.725038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.725038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.629620 (E_RNA) where: Base-Base interactions energy: -1196.510 where: short stacking energy: -481.121 Base-Backbone interact. energy: 0.495 local terms energy: -556.614755 where: bonds (distance) C4'-P energy: -97.118 bonds (distance) P-C4' energy: -109.925 flat angles C4'-P-C4' energy: -118.054 flat angles P-C4'-P energy: -76.211 tors. eta vs tors. theta energy: -155.306 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1632.408828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.408828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.567696 (E_RNA) where: Base-Base interactions energy: -1127.239 where: short stacking energy: -475.732 Base-Backbone interact. energy: -3.316 local terms energy: -505.012598 where: bonds (distance) C4'-P energy: -81.755 bonds (distance) P-C4' energy: -90.148 flat angles C4'-P-C4' energy: -124.285 flat angles P-C4'-P energy: -59.109 tors. eta vs tors. theta energy: -149.716 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1567.064859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.064859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.447833 (E_RNA) where: Base-Base interactions energy: -1085.684 where: short stacking energy: -451.049 Base-Backbone interact. energy: 3.961 local terms energy: -496.724924 where: bonds (distance) C4'-P energy: -96.552 bonds (distance) P-C4' energy: -83.215 flat angles C4'-P-C4' energy: -116.836 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -132.791 Dist. restrs. and SS energy: 11.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1307.755309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.755309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.055343 (E_RNA) where: Base-Base interactions energy: -890.481 where: short stacking energy: -356.445 Base-Backbone interact. energy: 1.975 local terms energy: -437.549150 where: bonds (distance) C4'-P energy: -99.609 bonds (distance) P-C4' energy: -115.377 flat angles C4'-P-C4' energy: -93.075 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -82.576 Dist. restrs. and SS energy: 18.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2184.905716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.905716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.326868 (E_RNA) where: Base-Base interactions energy: -1499.385 where: short stacking energy: -640.535 Base-Backbone interact. energy: -0.642 local terms energy: -693.300261 where: bonds (distance) C4'-P energy: -135.159 bonds (distance) P-C4' energy: -131.703 flat angles C4'-P-C4' energy: -139.389 flat angles P-C4'-P energy: -83.412 tors. eta vs tors. theta energy: -203.636 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2117.045678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.045678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.806004 (E_RNA) where: Base-Base interactions energy: -1466.175 where: short stacking energy: -606.082 Base-Backbone interact. energy: -1.004 local terms energy: -654.627072 where: bonds (distance) C4'-P energy: -105.594 bonds (distance) P-C4' energy: -125.582 flat angles C4'-P-C4' energy: -139.952 flat angles P-C4'-P energy: -97.692 tors. eta vs tors. theta energy: -185.807 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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2038.936348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.936348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.489374 (E_RNA) where: Base-Base interactions energy: -1406.783 where: short stacking energy: -584.309 Base-Backbone interact. energy: -1.703 local terms energy: -633.003780 where: bonds (distance) C4'-P energy: -114.973 bonds (distance) P-C4' energy: -121.666 flat angles C4'-P-C4' energy: -130.823 flat angles P-C4'-P energy: -93.720 tors. eta vs tors. theta energy: -171.823 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1970.839086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.839086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.315248 (E_RNA) where: Base-Base interactions energy: -1347.926 where: short stacking energy: -560.987 Base-Backbone interact. energy: -0.807 local terms energy: -624.582212 where: bonds (distance) C4'-P energy: -118.884 bonds (distance) P-C4' energy: -100.772 flat angles C4'-P-C4' energy: -139.312 flat angles P-C4'-P energy: -83.964 tors. eta vs tors. theta energy: -181.650 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: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1933.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.809856 (E_RNA) where: Base-Base interactions energy: -1322.524 where: short stacking energy: -552.791 Base-Backbone interact. energy: -0.650 local terms energy: -613.636213 where: bonds (distance) C4'-P energy: -108.354 bonds (distance) P-C4' energy: -101.718 flat angles C4'-P-C4' energy: -136.737 flat angles P-C4'-P energy: -84.561 tors. eta vs tors. theta energy: -182.267 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: 113 Temperature: 1.150000 Total energy: -1793.911722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.911722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.073998 (E_RNA) where: Base-Base interactions energy: -1241.165 where: short stacking energy: -528.067 Base-Backbone interact. energy: -2.772 local terms energy: -554.136468 where: bonds (distance) C4'-P energy: -113.801 bonds (distance) P-C4' energy: -95.233 flat angles C4'-P-C4' energy: -112.396 flat angles P-C4'-P energy: -70.746 tors. eta vs tors. theta energy: -161.960 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: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1726.398522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.307971 (E_RNA) where: Base-Base interactions energy: -1183.317 where: short stacking energy: -469.681 Base-Backbone interact. energy: -2.322 local terms energy: -543.668648 where: bonds (distance) C4'-P energy: -99.856 bonds (distance) P-C4' energy: -101.536 flat angles C4'-P-C4' energy: -119.695 flat angles P-C4'-P energy: -81.355 tors. eta vs tors. theta energy: -141.227 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1593.909914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.909914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.761911 (E_RNA) where: Base-Base interactions energy: -1070.873 where: short stacking energy: -421.738 Base-Backbone interact. energy: -0.974 local terms energy: -524.914795 where: bonds (distance) C4'-P energy: -114.186 bonds (distance) P-C4' energy: -101.967 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -72.948 tors. eta vs tors. theta energy: -114.448 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1539.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.401249 (E_RNA) where: Base-Base interactions energy: -1088.240 where: short stacking energy: -436.865 Base-Backbone interact. energy: 1.299 local terms energy: -461.459980 where: bonds (distance) C4'-P energy: -99.943 bonds (distance) P-C4' energy: -88.597 flat angles C4'-P-C4' energy: -91.175 flat angles P-C4'-P energy: -56.648 tors. eta vs tors. theta energy: -125.097 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1367.386145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.386145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.765451 (E_RNA) where: Base-Base interactions energy: -922.239 where: short stacking energy: -362.679 Base-Backbone interact. energy: -2.362 local terms energy: -461.164521 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -104.494 flat angles C4'-P-C4' energy: -94.367 flat angles P-C4'-P energy: -62.512 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: 18.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2174.722202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.722202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.741855 (E_RNA) where: Base-Base interactions energy: -1518.867 where: short stacking energy: -621.706 Base-Backbone interact. energy: -4.624 local terms energy: -656.251431 where: bonds (distance) C4'-P energy: -119.524 bonds (distance) P-C4' energy: -119.250 flat angles C4'-P-C4' energy: -131.751 flat angles P-C4'-P energy: -89.303 tors. eta vs tors. theta energy: -196.424 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2106.225149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.225149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.746296 (E_RNA) where: Base-Base interactions energy: -1433.340 where: short stacking energy: -595.456 Base-Backbone interact. energy: -4.605 local terms energy: -673.801347 where: bonds (distance) C4'-P energy: -113.079 bonds (distance) P-C4' energy: -118.501 flat angles C4'-P-C4' energy: -140.572 flat angles P-C4'-P energy: -106.874 tors. eta vs tors. theta energy: -194.776 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2052.540603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.050460 (E_RNA) where: Base-Base interactions energy: -1425.061 where: short stacking energy: -557.040 Base-Backbone interact. energy: -0.702 local terms energy: -629.286866 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -124.100 flat angles C4'-P-C4' energy: -125.026 flat angles P-C4'-P energy: -91.247 tors. eta vs tors. theta energy: -171.267 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1987.683477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.683477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.080569 (E_RNA) where: Base-Base interactions energy: -1342.375 where: short stacking energy: -560.575 Base-Backbone interact. energy: 3.443 local terms energy: -651.148521 where: bonds (distance) C4'-P energy: -131.224 bonds (distance) P-C4' energy: -113.966 flat angles C4'-P-C4' energy: -136.559 flat angles P-C4'-P energy: -96.223 tors. eta vs tors. theta energy: -173.177 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: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1958.734366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.734366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.280352 (E_RNA) where: Base-Base interactions energy: -1348.883 where: short stacking energy: -547.034 Base-Backbone interact. energy: -3.198 local terms energy: -610.199762 where: bonds (distance) C4'-P energy: -100.744 bonds (distance) P-C4' energy: -112.716 flat angles C4'-P-C4' energy: -136.547 flat angles P-C4'-P energy: -81.728 tors. eta vs tors. theta energy: -178.466 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1825.363547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.363547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.229510 (E_RNA) where: Base-Base interactions energy: -1233.967 where: short stacking energy: -510.644 Base-Backbone interact. energy: -0.500 local terms energy: -593.762113 where: bonds (distance) C4'-P energy: -93.270 bonds (distance) P-C4' energy: -126.308 flat angles C4'-P-C4' energy: -131.294 flat angles P-C4'-P energy: -75.502 tors. eta vs tors. theta energy: -167.388 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: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1762.769599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.769599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.906118 (E_RNA) where: Base-Base interactions energy: -1217.744 where: short stacking energy: -500.932 Base-Backbone interact. energy: -2.130 local terms energy: -545.032326 where: bonds (distance) C4'-P energy: -101.827 bonds (distance) P-C4' energy: -111.545 flat angles C4'-P-C4' energy: -105.445 flat angles P-C4'-P energy: -77.211 tors. eta vs tors. theta energy: -149.004 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: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1713.823683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.823683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.506287 (E_RNA) where: Base-Base interactions energy: -1200.017 where: short stacking energy: -475.515 Base-Backbone interact. energy: -1.190 local terms energy: -516.298764 where: bonds (distance) C4'-P energy: -99.406 bonds (distance) P-C4' energy: -101.790 flat angles C4'-P-C4' energy: -104.894 flat angles P-C4'-P energy: -59.537 tors. eta vs tors. theta energy: -150.671 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1596.452357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.452357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.848109 (E_RNA) where: Base-Base interactions energy: -1081.125 where: short stacking energy: -450.887 Base-Backbone interact. energy: -0.598 local terms energy: -523.125317 where: bonds (distance) C4'-P energy: -88.550 bonds (distance) P-C4' energy: -107.238 flat angles C4'-P-C4' energy: -108.615 flat angles P-C4'-P energy: -74.048 tors. eta vs tors. theta energy: -144.673 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1347.807457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.807457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.220870 (E_RNA) where: Base-Base interactions energy: -912.423 where: short stacking energy: -382.096 Base-Backbone interact. energy: 1.607 local terms energy: -454.404800 where: bonds (distance) C4'-P energy: -93.377 bonds (distance) P-C4' energy: -77.440 flat angles C4'-P-C4' energy: -113.488 flat angles P-C4'-P energy: -69.782 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: 17.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2171.837206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.837206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.768722 (E_RNA) where: Base-Base interactions energy: -1483.226 where: short stacking energy: -621.326 Base-Backbone interact. energy: -4.213 local terms energy: -690.329372 where: bonds (distance) C4'-P energy: -120.947 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -139.131 flat angles P-C4'-P energy: -100.520 tors. eta vs tors. theta energy: -195.925 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2091.284881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.284881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.494960 (E_RNA) where: Base-Base interactions energy: -1469.146 where: short stacking energy: -599.079 Base-Backbone interact. energy: -1.724 local terms energy: -622.625519 where: bonds (distance) C4'-P energy: -98.634 bonds (distance) P-C4' energy: -129.872 flat angles C4'-P-C4' energy: -123.507 flat angles P-C4'-P energy: -85.693 tors. eta vs tors. theta energy: -184.918 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2040.720003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.720003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.229054 (E_RNA) where: Base-Base interactions energy: -1433.028 where: short stacking energy: -572.326 Base-Backbone interact. energy: -1.902 local terms energy: -608.298418 where: bonds (distance) C4'-P energy: -108.088 bonds (distance) P-C4' energy: -111.830 flat angles C4'-P-C4' energy: -124.983 flat angles P-C4'-P energy: -88.994 tors. eta vs tors. theta energy: -174.405 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1961.246283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.246283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.245349 (E_RNA) where: Base-Base interactions energy: -1337.596 where: short stacking energy: -578.552 Base-Backbone interact. energy: -4.284 local terms energy: -621.364771 where: bonds (distance) C4'-P energy: -105.798 bonds (distance) P-C4' energy: -115.337 flat angles C4'-P-C4' energy: -121.794 flat angles P-C4'-P energy: -98.743 tors. eta vs tors. theta energy: -179.693 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1978.449491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.449491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.930223 (E_RNA) where: Base-Base interactions energy: -1349.770 where: short stacking energy: -572.086 Base-Backbone interact. energy: -0.652 local terms energy: -630.507745 where: bonds (distance) C4'-P energy: -98.007 bonds (distance) P-C4' energy: -122.440 flat angles C4'-P-C4' energy: -134.531 flat angles P-C4'-P energy: -89.715 tors. eta vs tors. theta energy: -185.815 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: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1798.893320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.893320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.240360 (E_RNA) where: Base-Base interactions energy: -1235.527 where: short stacking energy: -515.748 Base-Backbone interact. energy: 2.022 local terms energy: -568.735663 where: bonds (distance) C4'-P energy: -105.700 bonds (distance) P-C4' energy: -107.918 flat angles C4'-P-C4' energy: -128.159 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -143.958 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1695.162488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.162488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.382783 (E_RNA) where: Base-Base interactions energy: -1137.612 where: short stacking energy: -462.450 Base-Backbone interact. energy: -4.554 local terms energy: -557.216549 where: bonds (distance) C4'-P energy: -99.680 bonds (distance) P-C4' energy: -106.592 flat angles C4'-P-C4' energy: -111.520 flat angles P-C4'-P energy: -83.676 tors. eta vs tors. theta energy: -155.749 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1722.326264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.326264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.860223 (E_RNA) where: Base-Base interactions energy: -1213.876 where: short stacking energy: -503.085 Base-Backbone interact. energy: 0.508 local terms energy: -513.492201 where: bonds (distance) C4'-P energy: -104.853 bonds (distance) P-C4' energy: -78.823 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -65.371 tors. eta vs tors. theta energy: -145.841 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1563.440978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.440978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.473021 (E_RNA) where: Base-Base interactions energy: -1078.749 where: short stacking energy: -442.882 Base-Backbone interact. energy: 4.140 local terms energy: -500.863713 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -92.369 flat angles C4'-P-C4' energy: -116.446 flat angles P-C4'-P energy: -72.622 tors. eta vs tors. theta energy: -132.919 Dist. restrs. and SS energy: 12.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1334.029708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.029708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.561859 (E_RNA) where: Base-Base interactions energy: -898.769 where: short stacking energy: -358.704 Base-Backbone interact. energy: -0.026 local terms energy: -448.767119 where: bonds (distance) C4'-P energy: -106.413 bonds (distance) P-C4' energy: -93.073 flat angles C4'-P-C4' energy: -100.312 flat angles P-C4'-P energy: -60.606 tors. eta vs tors. theta energy: -88.363 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2183.048274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.048274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.694652 (E_RNA) where: Base-Base interactions energy: -1514.529 where: short stacking energy: -628.915 Base-Backbone interact. energy: -2.101 local terms energy: -674.064993 where: bonds (distance) C4'-P energy: -121.349 bonds (distance) P-C4' energy: -125.055 flat angles C4'-P-C4' energy: -135.924 flat angles P-C4'-P energy: -88.532 tors. eta vs tors. theta energy: -203.206 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2102.091426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.091426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.782554 (E_RNA) where: Base-Base interactions energy: -1455.145 where: short stacking energy: -607.418 Base-Backbone interact. energy: -1.547 local terms energy: -647.089870 where: bonds (distance) C4'-P energy: -107.690 bonds (distance) P-C4' energy: -125.598 flat angles C4'-P-C4' energy: -131.433 flat angles P-C4'-P energy: -96.249 tors. eta vs tors. theta energy: -186.119 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2080.720495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.720495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.520537 (E_RNA) where: Base-Base interactions energy: -1440.339 where: short stacking energy: -570.048 Base-Backbone interact. energy: 0.092 local terms energy: -643.273596 where: bonds (distance) C4'-P energy: -122.841 bonds (distance) P-C4' energy: -112.293 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -92.704 tors. eta vs tors. theta energy: -175.407 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1981.219409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.219409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.117493 (E_RNA) where: Base-Base interactions energy: -1376.923 where: short stacking energy: -550.293 Base-Backbone interact. energy: -4.150 local terms energy: -603.044869 where: bonds (distance) C4'-P energy: -103.748 bonds (distance) P-C4' energy: -115.263 flat angles C4'-P-C4' energy: -123.319 flat angles P-C4'-P energy: -87.931 tors. eta vs tors. theta energy: -172.784 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1983.634332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.634332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.047499 (E_RNA) where: Base-Base interactions energy: -1376.796 where: short stacking energy: -545.566 Base-Backbone interact. energy: -4.138 local terms energy: -606.113543 where: bonds (distance) C4'-P energy: -114.059 bonds (distance) P-C4' energy: -113.141 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -78.801 tors. eta vs tors. theta energy: -180.789 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1817.622110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.622110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.331636 (E_RNA) where: Base-Base interactions energy: -1248.684 where: short stacking energy: -525.316 Base-Backbone interact. energy: -3.553 local terms energy: -571.094114 where: bonds (distance) C4'-P energy: -98.881 bonds (distance) P-C4' energy: -114.526 flat angles C4'-P-C4' energy: -118.730 flat angles P-C4'-P energy: -78.579 tors. eta vs tors. theta energy: -160.379 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1720.295262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.295262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.649115 (E_RNA) where: Base-Base interactions energy: -1177.547 where: short stacking energy: -479.269 Base-Backbone interact. energy: 0.160 local terms energy: -546.262577 where: bonds (distance) C4'-P energy: -109.676 bonds (distance) P-C4' energy: -87.763 flat angles C4'-P-C4' energy: -118.638 flat angles P-C4'-P energy: -75.118 tors. eta vs tors. theta energy: -155.067 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1721.491102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.491102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.394230 (E_RNA) where: Base-Base interactions energy: -1183.944 where: short stacking energy: -492.340 Base-Backbone interact. energy: -1.391 local terms energy: -540.059141 where: bonds (distance) C4'-P energy: -91.259 bonds (distance) P-C4' energy: -104.060 flat angles C4'-P-C4' energy: -117.640 flat angles P-C4'-P energy: -78.069 tors. eta vs tors. theta energy: -149.032 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1606.546312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.546312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.340739 (E_RNA) where: Base-Base interactions energy: -1105.842 where: short stacking energy: -469.923 Base-Backbone interact. energy: -1.770 local terms energy: -502.728532 where: bonds (distance) C4'-P energy: -86.374 bonds (distance) P-C4' energy: -84.733 flat angles C4'-P-C4' energy: -113.940 flat angles P-C4'-P energy: -85.650 tors. eta vs tors. theta energy: -132.032 Dist. restrs. and SS energy: 3.794 (S_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: 116 Temperature: 1.350000 Total energy: -1303.253084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.253084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.624549 (E_RNA) where: Base-Base interactions energy: -914.458 where: short stacking energy: -381.001 Base-Backbone interact. energy: -0.156 local terms energy: -410.010384 where: bonds (distance) C4'-P energy: -78.516 bonds (distance) P-C4' energy: -92.933 flat angles C4'-P-C4' energy: -96.085 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -93.252 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2176.005559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.005559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.489916 (E_RNA) where: Base-Base interactions energy: -1503.138 where: short stacking energy: -614.374 Base-Backbone interact. energy: -4.332 local terms energy: -675.019874 where: bonds (distance) C4'-P energy: -125.402 bonds (distance) P-C4' energy: -121.734 flat angles C4'-P-C4' energy: -141.000 flat angles P-C4'-P energy: -94.669 tors. eta vs tors. theta energy: -192.214 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2112.730499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.730499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.965758 (E_RNA) where: Base-Base interactions energy: -1421.426 where: short stacking energy: -618.793 Base-Backbone interact. energy: -2.139 local terms energy: -690.400491 where: bonds (distance) C4'-P energy: -118.143 bonds (distance) P-C4' energy: -135.556 flat angles C4'-P-C4' energy: -138.148 flat angles P-C4'-P energy: -102.440 tors. eta vs tors. theta energy: -196.114 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2075.367526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.367526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.492862 (E_RNA) where: Base-Base interactions energy: -1435.283 where: short stacking energy: -586.586 Base-Backbone interact. energy: -2.923 local terms energy: -639.286910 where: bonds (distance) C4'-P energy: -106.172 bonds (distance) P-C4' energy: -120.253 flat angles C4'-P-C4' energy: -134.154 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -180.425 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1988.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.649576 (E_RNA) where: Base-Base interactions energy: -1387.976 where: short stacking energy: -598.201 Base-Backbone interact. energy: -2.191 local terms energy: -600.482246 where: bonds (distance) C4'-P energy: -102.378 bonds (distance) P-C4' energy: -106.926 flat angles C4'-P-C4' energy: -130.124 flat angles P-C4'-P energy: -71.168 tors. eta vs tors. theta energy: -189.886 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1931.800269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.800269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.589180 (E_RNA) where: Base-Base interactions energy: -1326.814 where: short stacking energy: -551.899 Base-Backbone interact. energy: -3.421 local terms energy: -604.354654 where: bonds (distance) C4'-P energy: -111.619 bonds (distance) P-C4' energy: -97.055 flat angles C4'-P-C4' energy: -141.200 flat angles P-C4'-P energy: -74.088 tors. eta vs tors. theta energy: -180.392 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1699.195794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.195794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.050782 (E_RNA) where: Base-Base interactions energy: -1157.350 where: short stacking energy: -487.813 Base-Backbone interact. energy: -1.840 local terms energy: -543.860713 where: bonds (distance) C4'-P energy: -96.693 bonds (distance) P-C4' energy: -114.934 flat angles C4'-P-C4' energy: -117.463 flat angles P-C4'-P energy: -79.297 tors. eta vs tors. theta energy: -135.474 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: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1681.893671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.893671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.785267 (E_RNA) where: Base-Base interactions energy: -1144.790 where: short stacking energy: -475.935 Base-Backbone interact. energy: 2.546 local terms energy: -546.540646 where: bonds (distance) C4'-P energy: -111.085 bonds (distance) P-C4' energy: -92.157 flat angles C4'-P-C4' energy: -125.602 flat angles P-C4'-P energy: -83.686 tors. eta vs tors. theta energy: -134.011 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1677.542053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.542053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.460023 (E_RNA) where: Base-Base interactions energy: -1171.947 where: short stacking energy: -476.169 Base-Backbone interact. energy: 1.580 local terms energy: -510.093446 where: bonds (distance) C4'-P energy: -90.220 bonds (distance) P-C4' energy: -97.026 flat angles C4'-P-C4' energy: -108.563 flat angles P-C4'-P energy: -72.238 tors. eta vs tors. theta energy: -142.046 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: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1580.940416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.940416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.984163 (E_RNA) where: Base-Base interactions energy: -1071.497 where: short stacking energy: -451.361 Base-Backbone interact. energy: -3.546 local terms energy: -511.941763 where: bonds (distance) C4'-P energy: -81.385 bonds (distance) P-C4' energy: -120.092 flat angles C4'-P-C4' energy: -123.604 flat angles P-C4'-P energy: -56.368 tors. eta vs tors. theta energy: -130.493 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1353.066313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.066313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.626316 (E_RNA) where: Base-Base interactions energy: -915.172 where: short stacking energy: -391.541 Base-Backbone interact. energy: -1.156 local terms energy: -453.298354 where: bonds (distance) C4'-P energy: -89.485 bonds (distance) P-C4' energy: -115.440 flat angles C4'-P-C4' energy: -96.790 flat angles P-C4'-P energy: -52.199 tors. eta vs tors. theta energy: -99.384 Dist. restrs. and SS energy: 16.560 (S_DIST_RNA) chem. 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: -2165.412589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.776476 (E_RNA) where: Base-Base interactions energy: -1465.931 where: short stacking energy: -621.364 Base-Backbone interact. energy: -0.528 local terms energy: -701.316908 where: bonds (distance) C4'-P energy: -115.216 bonds (distance) P-C4' energy: -138.612 flat angles C4'-P-C4' energy: -142.244 flat angles P-C4'-P energy: -103.942 tors. eta vs tors. theta energy: -201.303 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: 2, replica: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2135.263588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.263588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.320824 (E_RNA) where: Base-Base interactions energy: -1476.292 where: short stacking energy: -602.862 Base-Backbone interact. energy: 0.501 local terms energy: -665.529953 where: bonds (distance) C4'-P energy: -119.358 bonds (distance) P-C4' energy: -128.114 flat angles C4'-P-C4' energy: -140.311 flat angles P-C4'-P energy: -83.512 tors. eta vs tors. theta energy: -194.235 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2043.621317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.621317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.423059 (E_RNA) where: Base-Base interactions energy: -1418.104 where: short stacking energy: -587.088 Base-Backbone interact. energy: -3.214 local terms energy: -625.105375 where: bonds (distance) C4'-P energy: -107.770 bonds (distance) P-C4' energy: -120.400 flat angles C4'-P-C4' energy: -128.654 flat angles P-C4'-P energy: -86.536 tors. eta vs tors. theta energy: -181.745 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2020.990758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.990758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.667858 (E_RNA) where: Base-Base interactions energy: -1379.465 where: short stacking energy: -589.669 Base-Backbone interact. energy: -2.506 local terms energy: -641.696718 where: bonds (distance) C4'-P energy: -117.573 bonds (distance) P-C4' energy: -108.313 flat angles C4'-P-C4' energy: -131.565 flat angles P-C4'-P energy: -92.133 tors. eta vs tors. theta energy: -192.112 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: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1925.978917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.978917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.877074 (E_RNA) where: Base-Base interactions energy: -1356.869 where: short stacking energy: -564.941 Base-Backbone interact. energy: -2.026 local terms energy: -569.981565 where: bonds (distance) C4'-P energy: -85.997 bonds (distance) P-C4' energy: -100.440 flat angles C4'-P-C4' energy: -127.635 flat angles P-C4'-P energy: -84.402 tors. eta vs tors. theta energy: -171.507 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1818.176773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.176773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.050919 (E_RNA) where: Base-Base interactions energy: -1241.786 where: short stacking energy: -509.574 Base-Backbone interact. energy: -0.107 local terms energy: -579.157827 where: bonds (distance) C4'-P energy: -105.117 bonds (distance) P-C4' energy: -117.328 flat angles C4'-P-C4' energy: -109.468 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -154.828 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1690.551754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.551754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.607008 (E_RNA) where: Base-Base interactions energy: -1157.945 where: short stacking energy: -468.586 Base-Backbone interact. energy: -3.228 local terms energy: -533.433903 where: bonds (distance) C4'-P energy: -96.294 bonds (distance) P-C4' energy: -89.817 flat angles C4'-P-C4' energy: -127.258 flat angles P-C4'-P energy: -79.422 tors. eta vs tors. theta energy: -140.643 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1674.119440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.119440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.593275 (E_RNA) where: Base-Base interactions energy: -1129.116 where: short stacking energy: -475.672 Base-Backbone interact. energy: -2.659 local terms energy: -545.818926 where: bonds (distance) C4'-P energy: -102.089 bonds (distance) P-C4' energy: -102.522 flat angles C4'-P-C4' energy: -120.897 flat angles P-C4'-P energy: -75.495 tors. eta vs tors. theta energy: -144.817 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: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1554.027644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.027644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.848834 (E_RNA) where: Base-Base interactions energy: -1072.217 where: short stacking energy: -438.359 Base-Backbone interact. energy: 0.760 local terms energy: -491.391555 where: bonds (distance) C4'-P energy: -96.732 bonds (distance) P-C4' energy: -106.489 flat angles C4'-P-C4' energy: -105.506 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -129.692 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1359.516652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.516652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.022422 (E_RNA) where: Base-Base interactions energy: -902.033 where: short stacking energy: -366.043 Base-Backbone interact. energy: -2.425 local terms energy: -475.564594 where: bonds (distance) C4'-P energy: -108.863 bonds (distance) P-C4' energy: -98.605 flat angles C4'-P-C4' energy: -97.984 flat angles P-C4'-P energy: -65.142 tors. eta vs tors. theta energy: -104.971 Dist. restrs. and SS energy: 20.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2176.942943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.942943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.073629 (E_RNA) where: Base-Base interactions energy: -1518.359 where: short stacking energy: -612.522 Base-Backbone interact. energy: -1.949 local terms energy: -660.765984 where: bonds (distance) C4'-P energy: -123.853 bonds (distance) P-C4' energy: -116.702 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -89.917 tors. eta vs tors. theta energy: -187.308 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2146.870329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.870329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.429577 (E_RNA) where: Base-Base interactions energy: -1479.884 where: short stacking energy: -601.203 Base-Backbone interact. energy: -1.925 local terms energy: -673.620660 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -111.263 flat angles C4'-P-C4' energy: -147.968 flat angles P-C4'-P energy: -94.288 tors. eta vs tors. theta energy: -198.503 Dist. restrs. and SS energy: 8.559 (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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2045.818673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.818673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.724634 (E_RNA) where: Base-Base interactions energy: -1407.061 where: short stacking energy: -566.620 Base-Backbone interact. energy: -0.082 local terms energy: -639.581738 where: bonds (distance) C4'-P energy: -117.761 bonds (distance) P-C4' energy: -127.998 flat angles C4'-P-C4' energy: -131.821 flat angles P-C4'-P energy: -78.223 tors. eta vs tors. theta energy: -183.779 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2016.872988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.872988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.665686 (E_RNA) where: Base-Base interactions energy: -1397.685 where: short stacking energy: -574.681 Base-Backbone interact. energy: -2.572 local terms energy: -620.408580 where: bonds (distance) C4'-P energy: -101.544 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -142.211 flat angles P-C4'-P energy: -89.819 tors. eta vs tors. theta energy: -184.095 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1913.566216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.566216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.184772 (E_RNA) where: Base-Base interactions energy: -1311.912 where: short stacking energy: -556.297 Base-Backbone interact. energy: -3.019 local terms energy: -601.253985 where: bonds (distance) C4'-P energy: -99.705 bonds (distance) P-C4' energy: -114.329 flat angles C4'-P-C4' energy: -124.829 flat angles P-C4'-P energy: -86.043 tors. eta vs tors. theta energy: -176.348 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1820.341421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.341421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.509796 (E_RNA) where: Base-Base interactions energy: -1249.419 where: short stacking energy: -523.939 Base-Backbone interact. energy: 0.813 local terms energy: -573.903654 where: bonds (distance) C4'-P energy: -92.801 bonds (distance) P-C4' energy: -112.465 flat angles C4'-P-C4' energy: -126.737 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -166.897 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1690.753608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.753608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.719050 (E_RNA) where: Base-Base interactions energy: -1166.258 where: short stacking energy: -484.347 Base-Backbone interact. energy: -1.273 local terms energy: -526.187166 where: bonds (distance) C4'-P energy: -92.716 bonds (distance) P-C4' energy: -98.460 flat angles C4'-P-C4' energy: -121.776 flat angles P-C4'-P energy: -71.938 tors. eta vs tors. theta energy: -141.296 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1684.148379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.148379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.681388 (E_RNA) where: Base-Base interactions energy: -1160.797 where: short stacking energy: -484.149 Base-Backbone interact. energy: 0.476 local terms energy: -534.360790 where: bonds (distance) C4'-P energy: -107.917 bonds (distance) P-C4' energy: -88.917 flat angles C4'-P-C4' energy: -125.542 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -142.612 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1592.131687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.131687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.401111 (E_RNA) where: Base-Base interactions energy: -1067.956 where: short stacking energy: -464.270 Base-Backbone interact. energy: -0.045 local terms energy: -533.400910 where: bonds (distance) C4'-P energy: -106.291 bonds (distance) P-C4' energy: -96.117 flat angles C4'-P-C4' energy: -115.543 flat angles P-C4'-P energy: -77.511 tors. eta vs tors. theta energy: -137.939 Dist. restrs. and SS energy: 9.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1404.836912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.836912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.664952 (E_RNA) where: Base-Base interactions energy: -965.485 where: short stacking energy: -386.449 Base-Backbone interact. energy: -2.064 local terms energy: -453.115907 where: bonds (distance) C4'-P energy: -97.573 bonds (distance) P-C4' energy: -97.794 flat angles C4'-P-C4' energy: -89.109 flat angles P-C4'-P energy: -66.005 tors. eta vs tors. theta energy: -102.635 Dist. restrs. and SS energy: 15.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2186.099180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.099180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.611006 (E_RNA) where: Base-Base interactions energy: -1513.441 where: short stacking energy: -625.730 Base-Backbone interact. energy: -2.544 local terms energy: -671.625956 where: bonds (distance) C4'-P energy: -125.970 bonds (distance) P-C4' energy: -120.075 flat angles C4'-P-C4' energy: -129.881 flat angles P-C4'-P energy: -95.417 tors. eta vs tors. theta energy: -200.283 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2162.486611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.486611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.859079 (E_RNA) where: Base-Base interactions energy: -1493.994 where: short stacking energy: -620.157 Base-Backbone interact. energy: 0.010 local terms energy: -676.874399 where: bonds (distance) C4'-P energy: -116.466 bonds (distance) P-C4' energy: -122.407 flat angles C4'-P-C4' energy: -140.153 flat angles P-C4'-P energy: -99.038 tors. eta vs tors. theta energy: -198.810 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2053.090925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.090925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.339613 (E_RNA) where: Base-Base interactions energy: -1420.574 where: short stacking energy: -566.698 Base-Backbone interact. energy: -3.209 local terms energy: -631.556466 where: bonds (distance) C4'-P energy: -119.345 bonds (distance) P-C4' energy: -108.179 flat angles C4'-P-C4' energy: -136.846 flat angles P-C4'-P energy: -87.417 tors. eta vs tors. theta energy: -179.769 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: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2027.969658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.969658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.222351 (E_RNA) where: Base-Base interactions energy: -1393.118 where: short stacking energy: -602.421 Base-Backbone interact. energy: -3.051 local terms energy: -635.053327 where: bonds (distance) C4'-P energy: -112.299 bonds (distance) P-C4' energy: -99.553 flat angles C4'-P-C4' energy: -141.133 flat angles P-C4'-P energy: -80.443 tors. eta vs tors. theta energy: -201.625 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1883.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.603824 (E_RNA) where: Base-Base interactions energy: -1289.420 where: short stacking energy: -539.582 Base-Backbone interact. energy: -3.343 local terms energy: -592.840820 where: bonds (distance) C4'-P energy: -100.604 bonds (distance) P-C4' energy: -119.841 flat angles C4'-P-C4' energy: -117.421 flat angles P-C4'-P energy: -85.171 tors. eta vs tors. theta energy: -169.804 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1844.789929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.789929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.906266 (E_RNA) where: Base-Base interactions energy: -1261.556 where: short stacking energy: -522.631 Base-Backbone interact. energy: -2.080 local terms energy: -584.269582 where: bonds (distance) C4'-P energy: -101.742 bonds (distance) P-C4' energy: -102.865 flat angles C4'-P-C4' energy: -128.630 flat angles P-C4'-P energy: -78.908 tors. eta vs tors. theta energy: -172.126 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1736.661755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.661755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.997276 (E_RNA) where: Base-Base interactions energy: -1197.431 where: short stacking energy: -500.484 Base-Backbone interact. energy: -0.367 local terms energy: -541.198627 where: bonds (distance) C4'-P energy: -95.060 bonds (distance) P-C4' energy: -111.353 flat angles C4'-P-C4' energy: -118.677 flat angles P-C4'-P energy: -72.668 tors. eta vs tors. theta energy: -143.441 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1641.594167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.594167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.440572 (E_RNA) where: Base-Base interactions energy: -1135.235 where: short stacking energy: -470.488 Base-Backbone interact. energy: -1.583 local terms energy: -508.622317 where: bonds (distance) C4'-P energy: -76.817 bonds (distance) P-C4' energy: -100.218 flat angles C4'-P-C4' energy: -117.077 flat angles P-C4'-P energy: -77.689 tors. eta vs tors. theta energy: -136.821 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1563.007038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.007038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.910959 (E_RNA) where: Base-Base interactions energy: -1081.080 where: short stacking energy: -427.291 Base-Backbone interact. energy: 3.091 local terms energy: -493.921386 where: bonds (distance) C4'-P energy: -110.235 bonds (distance) P-C4' energy: -98.981 flat angles C4'-P-C4' energy: -89.567 flat angles P-C4'-P energy: -72.523 tors. eta vs tors. theta energy: -122.614 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1378.220874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.220874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.455617 (E_RNA) where: Base-Base interactions energy: -949.790 where: short stacking energy: -384.035 Base-Backbone interact. energy: 2.363 local terms energy: -445.028464 where: bonds (distance) C4'-P energy: -80.887 bonds (distance) P-C4' energy: -100.909 flat angles C4'-P-C4' energy: -108.974 flat angles P-C4'-P energy: -51.901 tors. eta vs tors. theta energy: -102.358 Dist. restrs. and SS energy: 14.235 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2167.279926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.279926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.704257 (E_RNA) where: Base-Base interactions energy: -1487.057 where: short stacking energy: -612.653 Base-Backbone interact. energy: -3.603 local terms energy: -679.044146 where: bonds (distance) C4'-P energy: -119.305 bonds (distance) P-C4' energy: -128.716 flat angles C4'-P-C4' energy: -151.373 flat angles P-C4'-P energy: -93.457 tors. eta vs tors. theta energy: -186.193 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2136.329293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.329293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.703315 (E_RNA) where: Base-Base interactions energy: -1451.339 where: short stacking energy: -593.895 Base-Backbone interact. energy: -0.327 local terms energy: -690.037366 where: bonds (distance) C4'-P energy: -124.716 bonds (distance) P-C4' energy: -125.793 flat angles C4'-P-C4' energy: -146.385 flat angles P-C4'-P energy: -101.915 tors. eta vs tors. theta energy: -191.227 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2063.131895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.131895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.974766 (E_RNA) where: Base-Base interactions energy: -1438.022 where: short stacking energy: -585.101 Base-Backbone interact. energy: 0.023 local terms energy: -627.975713 where: bonds (distance) C4'-P energy: -116.324 bonds (distance) P-C4' energy: -116.220 flat angles C4'-P-C4' energy: -124.672 flat angles P-C4'-P energy: -84.009 tors. eta vs tors. theta energy: -186.751 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: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2020.797510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.797510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.296907 (E_RNA) where: Base-Base interactions energy: -1379.592 where: short stacking energy: -556.239 Base-Backbone interact. energy: -1.317 local terms energy: -644.388440 where: bonds (distance) C4'-P energy: -92.155 bonds (distance) P-C4' energy: -116.003 flat angles C4'-P-C4' energy: -137.871 flat angles P-C4'-P energy: -100.319 tors. eta vs tors. theta energy: -198.040 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1950.221586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.221586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.590041 (E_RNA) where: Base-Base interactions energy: -1313.032 where: short stacking energy: -555.721 Base-Backbone interact. energy: -1.468 local terms energy: -639.090555 where: bonds (distance) C4'-P energy: -119.849 bonds (distance) P-C4' energy: -117.880 flat angles C4'-P-C4' energy: -137.292 flat angles P-C4'-P energy: -79.529 tors. eta vs tors. theta energy: -184.541 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: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1867.470507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.470507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.417771 (E_RNA) where: Base-Base interactions energy: -1324.664 where: short stacking energy: -542.703 Base-Backbone interact. energy: 1.392 local terms energy: -548.145629 where: bonds (distance) C4'-P energy: -101.531 bonds (distance) P-C4' energy: -96.400 flat angles C4'-P-C4' energy: -109.930 flat angles P-C4'-P energy: -75.557 tors. eta vs tors. theta energy: -164.728 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1748.259220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.259220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.237120 (E_RNA) where: Base-Base interactions energy: -1200.586 where: short stacking energy: -502.612 Base-Backbone interact. energy: -1.370 local terms energy: -549.280970 where: bonds (distance) C4'-P energy: -103.293 bonds (distance) P-C4' energy: -106.625 flat angles C4'-P-C4' energy: -115.156 flat angles P-C4'-P energy: -73.587 tors. eta vs tors. theta energy: -150.620 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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1562.174069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.174069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.797884 (E_RNA) where: Base-Base interactions energy: -1035.101 where: short stacking energy: -439.722 Base-Backbone interact. energy: -0.655 local terms energy: -536.042047 where: bonds (distance) C4'-P energy: -110.489 bonds (distance) P-C4' energy: -102.942 flat angles C4'-P-C4' energy: -100.860 flat angles P-C4'-P energy: -83.746 tors. eta vs tors. theta energy: -138.004 Dist. restrs. and SS energy: 9.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1556.067156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.067156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.380686 (E_RNA) where: Base-Base interactions energy: -1081.723 where: short stacking energy: -440.134 Base-Backbone interact. energy: 1.756 local terms energy: -478.414424 where: bonds (distance) C4'-P energy: -92.592 bonds (distance) P-C4' energy: -90.574 flat angles C4'-P-C4' energy: -104.173 flat angles P-C4'-P energy: -59.471 tors. eta vs tors. theta energy: -131.606 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: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1444.605023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.605023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.708412 (E_RNA) where: Base-Base interactions energy: -992.415 where: short stacking energy: -413.240 Base-Backbone interact. energy: 0.618 local terms energy: -464.911796 where: bonds (distance) C4'-P energy: -87.657 bonds (distance) P-C4' energy: -92.788 flat angles C4'-P-C4' energy: -94.487 flat angles P-C4'-P energy: -75.967 tors. eta vs tors. theta energy: -114.013 Dist. restrs. and SS energy: 12.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2190.348476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.348476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.286853 (E_RNA) where: Base-Base interactions energy: -1509.349 where: short stacking energy: -627.800 Base-Backbone interact. energy: -1.617 local terms energy: -681.320997 where: bonds (distance) C4'-P energy: -131.625 bonds (distance) P-C4' energy: -118.351 flat angles C4'-P-C4' energy: -140.608 flat angles P-C4'-P energy: -103.223 tors. eta vs tors. theta energy: -187.514 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2112.153698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.153698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.596329 (E_RNA) where: Base-Base interactions energy: -1474.050 where: short stacking energy: -600.955 Base-Backbone interact. energy: 2.773 local terms energy: -650.319604 where: bonds (distance) C4'-P energy: -118.458 bonds (distance) P-C4' energy: -121.656 flat angles C4'-P-C4' energy: -133.379 flat angles P-C4'-P energy: -88.957 tors. eta vs tors. theta energy: -187.870 Dist. restrs. and SS energy: 9.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2070.763240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.763240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.121480 (E_RNA) where: Base-Base interactions energy: -1402.501 where: short stacking energy: -573.429 Base-Backbone interact. energy: -1.687 local terms energy: -668.932847 where: bonds (distance) C4'-P energy: -125.527 bonds (distance) P-C4' energy: -111.975 flat angles C4'-P-C4' energy: -143.286 flat angles P-C4'-P energy: -99.973 tors. eta vs tors. theta energy: -188.173 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2024.315067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.315067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.417110 (E_RNA) where: Base-Base interactions energy: -1384.670 where: short stacking energy: -567.279 Base-Backbone interact. energy: -2.551 local terms energy: -639.196595 where: bonds (distance) C4'-P energy: -114.508 bonds (distance) P-C4' energy: -114.943 flat angles C4'-P-C4' energy: -130.400 flat angles P-C4'-P energy: -85.796 tors. eta vs tors. theta energy: -193.549 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1927.686869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.686869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.537398 (E_RNA) where: Base-Base interactions energy: -1320.694 where: short stacking energy: -543.430 Base-Backbone interact. energy: 1.088 local terms energy: -610.930690 where: bonds (distance) C4'-P energy: -99.068 bonds (distance) P-C4' energy: -118.918 flat angles C4'-P-C4' energy: -135.098 flat angles P-C4'-P energy: -87.840 tors. eta vs tors. theta energy: -170.008 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1864.426039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.426039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.297198 (E_RNA) where: Base-Base interactions energy: -1296.818 where: short stacking energy: -514.148 Base-Backbone interact. energy: -2.359 local terms energy: -571.119721 where: bonds (distance) C4'-P energy: -99.366 bonds (distance) P-C4' energy: -97.589 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -79.271 tors. eta vs tors. theta energy: -165.922 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: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1728.603107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.603107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.459522 (E_RNA) where: Base-Base interactions energy: -1178.294 where: short stacking energy: -523.698 Base-Backbone interact. energy: -1.126 local terms energy: -554.038611 where: bonds (distance) C4'-P energy: -106.726 bonds (distance) P-C4' energy: -110.318 flat angles C4'-P-C4' energy: -121.823 flat angles P-C4'-P energy: -70.483 tors. eta vs tors. theta energy: -144.688 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1578.833862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.833862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.358662 (E_RNA) where: Base-Base interactions energy: -1071.233 where: short stacking energy: -468.660 Base-Backbone interact. energy: -4.289 local terms energy: -510.836251 where: bonds (distance) C4'-P energy: -67.828 bonds (distance) P-C4' energy: -107.154 flat angles C4'-P-C4' energy: -112.423 flat angles P-C4'-P energy: -87.578 tors. eta vs tors. theta energy: -135.853 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: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1576.291724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.291724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.012763 (E_RNA) where: Base-Base interactions energy: -1096.963 where: short stacking energy: -442.940 Base-Backbone interact. energy: 6.004 local terms energy: -490.053879 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -94.572 flat angles C4'-P-C4' energy: -114.713 flat angles P-C4'-P energy: -76.228 tors. eta vs tors. theta energy: -111.099 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: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1551.340791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.340791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.792201 (E_RNA) where: Base-Base interactions energy: -1077.763 where: short stacking energy: -432.986 Base-Backbone interact. energy: 6.554 local terms energy: -487.583258 where: bonds (distance) C4'-P energy: -91.179 bonds (distance) P-C4' energy: -104.563 flat angles C4'-P-C4' energy: -105.602 flat angles P-C4'-P energy: -64.604 tors. eta vs tors. theta energy: -121.635 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2165.798324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.798324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.731706 (E_RNA) where: Base-Base interactions energy: -1477.228 where: short stacking energy: -627.373 Base-Backbone interact. energy: 0.923 local terms energy: -693.426612 where: bonds (distance) C4'-P energy: -125.654 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -149.866 flat angles P-C4'-P energy: -100.724 tors. eta vs tors. theta energy: -188.780 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: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2097.968720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.968720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.917456 (E_RNA) where: Base-Base interactions energy: -1443.018 where: short stacking energy: -606.597 Base-Backbone interact. energy: -1.143 local terms energy: -661.756802 where: bonds (distance) C4'-P energy: -122.217 bonds (distance) P-C4' energy: -119.528 flat angles C4'-P-C4' energy: -137.705 flat angles P-C4'-P energy: -96.034 tors. eta vs tors. theta energy: -186.272 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2054.628266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.628266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.235437 (E_RNA) where: Base-Base interactions energy: -1411.505 where: short stacking energy: -592.292 Base-Backbone interact. energy: -0.936 local terms energy: -645.793903 where: bonds (distance) C4'-P energy: -122.258 bonds (distance) P-C4' energy: -108.078 flat angles C4'-P-C4' energy: -132.661 flat angles P-C4'-P energy: -90.878 tors. eta vs tors. theta energy: -191.918 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: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1982.840235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.840235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.924451 (E_RNA) where: Base-Base interactions energy: -1357.744 where: short stacking energy: -563.267 Base-Backbone interact. energy: -1.795 local terms energy: -625.385470 where: bonds (distance) C4'-P energy: -108.880 bonds (distance) P-C4' energy: -112.484 flat angles C4'-P-C4' energy: -142.677 flat angles P-C4'-P energy: -82.773 tors. eta vs tors. theta energy: -178.572 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1903.566728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.566728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.279834 (E_RNA) where: Base-Base interactions energy: -1290.122 where: short stacking energy: -543.522 Base-Backbone interact. energy: -0.984 local terms energy: -614.173855 where: bonds (distance) C4'-P energy: -107.475 bonds (distance) P-C4' energy: -116.587 flat angles C4'-P-C4' energy: -137.736 flat angles P-C4'-P energy: -77.000 tors. eta vs tors. theta energy: -175.377 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1835.665415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.665415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.815649 (E_RNA) where: Base-Base interactions energy: -1257.612 where: short stacking energy: -528.892 Base-Backbone interact. energy: 1.186 local terms energy: -581.389588 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -103.733 flat angles C4'-P-C4' energy: -109.467 flat angles P-C4'-P energy: -95.302 tors. eta vs tors. theta energy: -163.580 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1687.996667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.996667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.282025 (E_RNA) where: Base-Base interactions energy: -1155.827 where: short stacking energy: -463.931 Base-Backbone interact. energy: 1.803 local terms energy: -536.258849 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -104.748 flat angles C4'-P-C4' energy: -126.572 flat angles P-C4'-P energy: -69.401 tors. eta vs tors. theta energy: -138.802 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1623.506793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.506793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.930808 (E_RNA) where: Base-Base interactions energy: -1105.459 where: short stacking energy: -451.187 Base-Backbone interact. energy: 2.818 local terms energy: -530.289766 where: bonds (distance) C4'-P energy: -116.842 bonds (distance) P-C4' energy: -97.077 flat angles C4'-P-C4' energy: -101.884 flat angles P-C4'-P energy: -88.749 tors. eta vs tors. theta energy: -125.738 Dist. restrs. and SS energy: 9.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1606.258524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.258524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.466771 (E_RNA) where: Base-Base interactions energy: -1078.093 where: short stacking energy: -429.185 Base-Backbone interact. energy: -0.376 local terms energy: -531.996840 where: bonds (distance) C4'-P energy: -93.932 bonds (distance) P-C4' energy: -116.195 flat angles C4'-P-C4' energy: -120.457 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -123.842 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: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1504.652543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.652543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.334518 (E_RNA) where: Base-Base interactions energy: -1029.602 where: short stacking energy: -419.580 Base-Backbone interact. energy: -6.670 local terms energy: -478.063170 where: bonds (distance) C4'-P energy: -78.837 bonds (distance) P-C4' energy: -104.739 flat angles C4'-P-C4' energy: -102.693 flat angles P-C4'-P energy: -64.872 tors. eta vs tors. theta energy: -126.922 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2179.101506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.084291 (E_RNA) where: Base-Base interactions energy: -1524.151 where: short stacking energy: -622.016 Base-Backbone interact. energy: -3.144 local terms energy: -656.788465 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -118.004 flat angles C4'-P-C4' energy: -132.243 flat angles P-C4'-P energy: -99.787 tors. eta vs tors. theta energy: -183.643 Dist. restrs. and SS energy: 4.983 (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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2109.302243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.302243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.286284 (E_RNA) where: Base-Base interactions energy: -1437.729 where: short stacking energy: -588.873 Base-Backbone interact. energy: -4.295 local terms energy: -679.261623 where: bonds (distance) C4'-P energy: -119.745 bonds (distance) P-C4' energy: -132.200 flat angles C4'-P-C4' energy: -146.405 flat angles P-C4'-P energy: -98.862 tors. eta vs tors. theta energy: -182.050 Dist. restrs. and SS energy: 11.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2054.081384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.081384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.405104 (E_RNA) where: Base-Base interactions energy: -1401.095 where: short stacking energy: -570.665 Base-Backbone interact. energy: -2.232 local terms energy: -653.078202 where: bonds (distance) C4'-P energy: -125.040 bonds (distance) P-C4' energy: -122.118 flat angles C4'-P-C4' energy: -134.524 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -182.355 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2018.559216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.559216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.072586 (E_RNA) where: Base-Base interactions energy: -1364.980 where: short stacking energy: -555.871 Base-Backbone interact. energy: -2.263 local terms energy: -654.830130 where: bonds (distance) C4'-P energy: -120.215 bonds (distance) P-C4' energy: -109.775 flat angles C4'-P-C4' energy: -145.210 flat angles P-C4'-P energy: -92.372 tors. eta vs tors. theta energy: -187.258 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1903.134843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.134843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.375687 (E_RNA) where: Base-Base interactions energy: -1301.750 where: short stacking energy: -515.669 Base-Backbone interact. energy: -1.275 local terms energy: -602.350033 where: bonds (distance) C4'-P energy: -111.214 bonds (distance) P-C4' energy: -117.028 flat angles C4'-P-C4' energy: -127.378 flat angles P-C4'-P energy: -84.543 tors. eta vs tors. theta energy: -162.188 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: 124 Temperature: 1.150000 Total energy: -1843.338985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.338985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.111627 (E_RNA) where: Base-Base interactions energy: -1273.694 where: short stacking energy: -540.609 Base-Backbone interact. energy: -0.067 local terms energy: -571.350148 where: bonds (distance) C4'-P energy: -104.597 bonds (distance) P-C4' energy: -116.503 flat angles C4'-P-C4' energy: -121.637 flat angles P-C4'-P energy: -70.665 tors. eta vs tors. theta energy: -157.948 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1733.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.917428 (E_RNA) where: Base-Base interactions energy: -1188.087 where: short stacking energy: -502.263 Base-Backbone interact. energy: 1.967 local terms energy: -549.796956 where: bonds (distance) C4'-P energy: -115.483 bonds (distance) P-C4' energy: -95.893 flat angles C4'-P-C4' energy: -115.315 flat angles P-C4'-P energy: -75.941 tors. eta vs tors. theta energy: -147.164 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1633.767359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.767359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.325300 (E_RNA) where: Base-Base interactions energy: -1111.571 where: short stacking energy: -461.154 Base-Backbone interact. energy: -2.999 local terms energy: -523.755402 where: bonds (distance) C4'-P energy: -86.842 bonds (distance) P-C4' energy: -112.436 flat angles C4'-P-C4' energy: -105.901 flat angles P-C4'-P energy: -76.612 tors. eta vs tors. theta energy: -141.964 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1624.817829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.817829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.335272 (E_RNA) where: Base-Base interactions energy: -1111.535 where: short stacking energy: -456.115 Base-Backbone interact. energy: 2.596 local terms energy: -519.395445 where: bonds (distance) C4'-P energy: -107.694 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -123.396 flat angles P-C4'-P energy: -75.570 tors. eta vs tors. theta energy: -128.113 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1551.208443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.208443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.192117 (E_RNA) where: Base-Base interactions energy: -1087.048 where: short stacking energy: -453.640 Base-Backbone interact. energy: 0.215 local terms energy: -476.358592 where: bonds (distance) C4'-P energy: -85.857 bonds (distance) P-C4' energy: -92.352 flat angles C4'-P-C4' energy: -110.246 flat angles P-C4'-P energy: -46.184 tors. eta vs tors. theta energy: -141.719 Dist. restrs. and SS energy: 11.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2194.195967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.195967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.847889 (E_RNA) where: Base-Base interactions energy: -1521.174 where: short stacking energy: -643.223 Base-Backbone interact. energy: -1.955 local terms energy: -673.718932 where: bonds (distance) C4'-P energy: -118.952 bonds (distance) P-C4' energy: -120.902 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -98.921 tors. eta vs tors. theta energy: -193.028 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2102.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.027788 (E_RNA) where: Base-Base interactions energy: -1434.009 where: short stacking energy: -583.802 Base-Backbone interact. energy: -1.249 local terms energy: -675.769788 where: bonds (distance) C4'-P energy: -128.775 bonds (distance) P-C4' energy: -124.494 flat angles C4'-P-C4' energy: -139.709 flat angles P-C4'-P energy: -94.083 tors. eta vs tors. theta energy: -188.709 Dist. restrs. and SS energy: 8.122 (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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2062.314909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.314909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.855058 (E_RNA) where: Base-Base interactions energy: -1414.246 where: short stacking energy: -582.657 Base-Backbone interact. energy: -3.365 local terms energy: -647.243382 where: bonds (distance) C4'-P energy: -118.232 bonds (distance) P-C4' energy: -131.927 flat angles C4'-P-C4' energy: -126.331 flat angles P-C4'-P energy: -93.491 tors. eta vs tors. theta energy: -177.263 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2043.442675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.442675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.546793 (E_RNA) where: Base-Base interactions energy: -1411.903 where: short stacking energy: -604.850 Base-Backbone interact. energy: 0.064 local terms energy: -634.707398 where: bonds (distance) C4'-P energy: -110.353 bonds (distance) P-C4' energy: -113.265 flat angles C4'-P-C4' energy: -131.603 flat angles P-C4'-P energy: -83.336 tors. eta vs tors. theta energy: -196.150 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: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1939.713645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.713645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.894926 (E_RNA) where: Base-Base interactions energy: -1357.402 where: short stacking energy: -555.124 Base-Backbone interact. energy: 0.035 local terms energy: -585.527538 where: bonds (distance) C4'-P energy: -105.813 bonds (distance) P-C4' energy: -104.520 flat angles C4'-P-C4' energy: -134.024 flat angles P-C4'-P energy: -72.214 tors. eta vs tors. theta energy: -168.956 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1860.132200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.132200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.303555 (E_RNA) where: Base-Base interactions energy: -1274.082 where: short stacking energy: -541.028 Base-Backbone interact. energy: 0.004 local terms energy: -589.225772 where: bonds (distance) C4'-P energy: -107.661 bonds (distance) P-C4' energy: -96.659 flat angles C4'-P-C4' energy: -130.630 flat angles P-C4'-P energy: -82.015 tors. eta vs tors. theta energy: -172.261 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: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1731.062275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.062275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.964671 (E_RNA) where: Base-Base interactions energy: -1190.075 where: short stacking energy: -492.882 Base-Backbone interact. energy: 0.149 local terms energy: -544.039051 where: bonds (distance) C4'-P energy: -97.447 bonds (distance) P-C4' energy: -94.313 flat angles C4'-P-C4' energy: -121.167 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -143.131 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: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1584.002851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.002851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.112372 (E_RNA) where: Base-Base interactions energy: -1069.353 where: short stacking energy: -442.535 Base-Backbone interact. energy: -2.507 local terms energy: -517.252217 where: bonds (distance) C4'-P energy: -113.858 bonds (distance) P-C4' energy: -91.367 flat angles C4'-P-C4' energy: -110.983 flat angles P-C4'-P energy: -79.584 tors. eta vs tors. theta energy: -121.459 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1588.118252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.118252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.601889 (E_RNA) where: Base-Base interactions energy: -1076.273 where: short stacking energy: -446.382 Base-Backbone interact. energy: 3.323 local terms energy: -517.651983 where: bonds (distance) C4'-P energy: -79.192 bonds (distance) P-C4' energy: -102.968 flat angles C4'-P-C4' energy: -99.483 flat angles P-C4'-P energy: -92.458 tors. eta vs tors. theta energy: -143.552 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1506.113551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.113551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.281467 (E_RNA) where: Base-Base interactions energy: -1029.323 where: short stacking energy: -417.275 Base-Backbone interact. energy: -1.308 local terms energy: -486.650693 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -115.658 flat angles P-C4'-P energy: -62.097 tors. eta vs tors. theta energy: -129.478 Dist. restrs. and SS energy: 11.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2167.832739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.978644 (E_RNA) where: Base-Base interactions energy: -1489.280 where: short stacking energy: -639.322 Base-Backbone interact. energy: 4.058 local terms energy: -685.756792 where: bonds (distance) C4'-P energy: -131.922 bonds (distance) P-C4' energy: -121.751 flat angles C4'-P-C4' energy: -146.279 flat angles P-C4'-P energy: -89.860 tors. eta vs tors. theta energy: -195.944 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2121.938284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.938284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.154084 (E_RNA) where: Base-Base interactions energy: -1471.845 where: short stacking energy: -608.054 Base-Backbone interact. energy: -0.182 local terms energy: -657.127198 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -119.171 flat angles C4'-P-C4' energy: -130.569 flat angles P-C4'-P energy: -90.646 tors. eta vs tors. theta energy: -192.314 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2047.128488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.128488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.482880 (E_RNA) where: Base-Base interactions energy: -1413.795 where: short stacking energy: -569.184 Base-Backbone interact. energy: -1.890 local terms energy: -634.798173 where: bonds (distance) C4'-P energy: -120.403 bonds (distance) P-C4' energy: -120.364 flat angles C4'-P-C4' energy: -137.341 flat angles P-C4'-P energy: -76.279 tors. eta vs tors. theta energy: -180.412 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: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2002.999333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.999333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.248665 (E_RNA) where: Base-Base interactions energy: -1352.336 where: short stacking energy: -578.651 Base-Backbone interact. energy: -0.002 local terms energy: -652.910956 where: bonds (distance) C4'-P energy: -108.958 bonds (distance) P-C4' energy: -124.142 flat angles C4'-P-C4' energy: -146.392 flat angles P-C4'-P energy: -90.582 tors. eta vs tors. theta energy: -182.837 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1952.320902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.320902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.233983 (E_RNA) where: Base-Base interactions energy: -1339.077 where: short stacking energy: -551.883 Base-Backbone interact. energy: -0.756 local terms energy: -617.401161 where: bonds (distance) C4'-P energy: -100.389 bonds (distance) P-C4' energy: -115.262 flat angles C4'-P-C4' energy: -120.591 flat angles P-C4'-P energy: -94.063 tors. eta vs tors. theta energy: -187.096 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1883.199837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.199837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.924399 (E_RNA) where: Base-Base interactions energy: -1316.987 where: short stacking energy: -539.732 Base-Backbone interact. energy: -2.940 local terms energy: -564.998109 where: bonds (distance) C4'-P energy: -96.459 bonds (distance) P-C4' energy: -96.621 flat angles C4'-P-C4' energy: -125.383 flat angles P-C4'-P energy: -75.551 tors. eta vs tors. theta energy: -170.985 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1747.911125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.911125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.588657 (E_RNA) where: Base-Base interactions energy: -1202.353 where: short stacking energy: -493.830 Base-Backbone interact. energy: -3.681 local terms energy: -547.554867 where: bonds (distance) C4'-P energy: -92.705 bonds (distance) P-C4' energy: -105.324 flat angles C4'-P-C4' energy: -116.629 flat angles P-C4'-P energy: -78.384 tors. eta vs tors. theta energy: -154.513 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: 8, replica: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1672.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.558934 (E_RNA) where: Base-Base interactions energy: -1145.502 where: short stacking energy: -465.746 Base-Backbone interact. energy: -2.145 local terms energy: -526.911349 where: bonds (distance) C4'-P energy: -86.424 bonds (distance) P-C4' energy: -111.089 flat angles C4'-P-C4' energy: -120.818 flat angles P-C4'-P energy: -64.864 tors. eta vs tors. theta energy: -143.716 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1649.172053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.172053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.247544 (E_RNA) where: Base-Base interactions energy: -1138.392 where: short stacking energy: -471.551 Base-Backbone interact. energy: 1.083 local terms energy: -513.938939 where: bonds (distance) C4'-P energy: -95.018 bonds (distance) P-C4' energy: -113.617 flat angles C4'-P-C4' energy: -98.596 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -138.634 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1503.640664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.640664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.879987 (E_RNA) where: Base-Base interactions energy: -1032.655 where: short stacking energy: -418.051 Base-Backbone interact. energy: 0.675 local terms energy: -481.900049 where: bonds (distance) C4'-P energy: -78.030 bonds (distance) P-C4' energy: -100.121 flat angles C4'-P-C4' energy: -109.653 flat angles P-C4'-P energy: -71.314 tors. eta vs tors. theta energy: -122.782 Dist. restrs. and SS energy: 10.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2193.555156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.555156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.673513 (E_RNA) where: Base-Base interactions energy: -1515.256 where: short stacking energy: -643.110 Base-Backbone interact. energy: -0.723 local terms energy: -679.694650 where: bonds (distance) C4'-P energy: -122.982 bonds (distance) P-C4' energy: -118.776 flat angles C4'-P-C4' energy: -137.692 flat angles P-C4'-P energy: -99.239 tors. eta vs tors. theta energy: -201.006 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2106.578004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.578004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.542535 (E_RNA) where: Base-Base interactions energy: -1448.340 where: short stacking energy: -582.044 Base-Backbone interact. energy: -2.562 local terms energy: -663.640080 where: bonds (distance) C4'-P energy: -128.115 bonds (distance) P-C4' energy: -114.845 flat angles C4'-P-C4' energy: -136.240 flat angles P-C4'-P energy: -95.524 tors. eta vs tors. theta energy: -188.916 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2049.886927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.886927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.480652 (E_RNA) where: Base-Base interactions energy: -1419.127 where: short stacking energy: -592.565 Base-Backbone interact. energy: 0.727 local terms energy: -634.081253 where: bonds (distance) C4'-P energy: -99.752 bonds (distance) P-C4' energy: -123.640 flat angles C4'-P-C4' energy: -134.040 flat angles P-C4'-P energy: -86.981 tors. eta vs tors. theta energy: -189.669 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2013.875190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.875190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.563489 (E_RNA) where: Base-Base interactions energy: -1378.832 where: short stacking energy: -573.949 Base-Backbone interact. energy: -2.094 local terms energy: -636.637093 where: bonds (distance) C4'-P energy: -104.452 bonds (distance) P-C4' energy: -120.997 flat angles C4'-P-C4' energy: -145.759 flat angles P-C4'-P energy: -91.995 tors. eta vs tors. theta energy: -173.434 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: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1914.747733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.747733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.030240 (E_RNA) where: Base-Base interactions energy: -1321.015 where: short stacking energy: -551.881 Base-Backbone interact. energy: -1.240 local terms energy: -596.774798 where: bonds (distance) C4'-P energy: -104.904 bonds (distance) P-C4' energy: -106.721 flat angles C4'-P-C4' energy: -118.539 flat angles P-C4'-P energy: -87.787 tors. eta vs tors. theta energy: -178.824 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1902.282518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.282518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.506903 (E_RNA) where: Base-Base interactions energy: -1330.711 where: short stacking energy: -574.560 Base-Backbone interact. energy: -0.190 local terms energy: -573.606511 where: bonds (distance) C4'-P energy: -96.088 bonds (distance) P-C4' energy: -102.483 flat angles C4'-P-C4' energy: -130.451 flat angles P-C4'-P energy: -75.066 tors. eta vs tors. theta energy: -169.520 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1785.623406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.623406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.653904 (E_RNA) where: Base-Base interactions energy: -1218.436 where: short stacking energy: -506.856 Base-Backbone interact. energy: -3.445 local terms energy: -566.773037 where: bonds (distance) C4'-P energy: -109.605 bonds (distance) P-C4' energy: -105.134 flat angles C4'-P-C4' energy: -120.438 flat angles P-C4'-P energy: -79.549 tors. eta vs tors. theta energy: -152.047 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1666.742357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.742357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.791010 (E_RNA) where: Base-Base interactions energy: -1136.784 where: short stacking energy: -487.395 Base-Backbone interact. energy: -0.571 local terms energy: -532.436180 where: bonds (distance) C4'-P energy: -103.815 bonds (distance) P-C4' energy: -110.861 flat angles C4'-P-C4' energy: -96.354 flat angles P-C4'-P energy: -74.423 tors. eta vs tors. theta energy: -146.984 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1600.492414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.492414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.436489 (E_RNA) where: Base-Base interactions energy: -1097.384 where: short stacking energy: -447.518 Base-Backbone interact. energy: 0.963 local terms energy: -508.015032 where: bonds (distance) C4'-P energy: -103.167 bonds (distance) P-C4' energy: -110.366 flat angles C4'-P-C4' energy: -113.444 flat angles P-C4'-P energy: -55.559 tors. eta vs tors. theta energy: -125.478 Dist. restrs. and SS energy: 3.944 (S_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: 127 Temperature: 1.350000 Total energy: -1491.589825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.589825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.522802 (E_RNA) where: Base-Base interactions energy: -1024.159 where: short stacking energy: -436.140 Base-Backbone interact. energy: -4.003 local terms energy: -472.360766 where: bonds (distance) C4'-P energy: -87.830 bonds (distance) P-C4' energy: -97.506 flat angles C4'-P-C4' energy: -103.342 flat angles P-C4'-P energy: -69.311 tors. eta vs tors. theta energy: -114.372 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2176.280493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.280493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.412688 (E_RNA) where: Base-Base interactions energy: -1498.803 where: short stacking energy: -605.016 Base-Backbone interact. energy: -4.123 local terms energy: -675.487151 where: bonds (distance) C4'-P energy: -126.480 bonds (distance) P-C4' energy: -117.158 flat angles C4'-P-C4' energy: -149.398 flat angles P-C4'-P energy: -89.843 tors. eta vs tors. theta energy: -192.609 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2091.472175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.472175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.784662 (E_RNA) where: Base-Base interactions energy: -1456.793 where: short stacking energy: -595.628 Base-Backbone interact. energy: 2.699 local terms energy: -645.691303 where: bonds (distance) C4'-P energy: -120.792 bonds (distance) P-C4' energy: -121.378 flat angles C4'-P-C4' energy: -133.925 flat angles P-C4'-P energy: -88.373 tors. eta vs tors. theta energy: -181.224 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2040.049898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.049898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.395697 (E_RNA) where: Base-Base interactions energy: -1408.765 where: short stacking energy: -592.401 Base-Backbone interact. energy: -4.752 local terms energy: -628.879478 where: bonds (distance) C4'-P energy: -114.375 bonds (distance) P-C4' energy: -115.844 flat angles C4'-P-C4' energy: -118.767 flat angles P-C4'-P energy: -88.849 tors. eta vs tors. theta energy: -191.044 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1987.071620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.071620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.450789 (E_RNA) where: Base-Base interactions energy: -1363.217 where: short stacking energy: -583.512 Base-Backbone interact. energy: -2.849 local terms energy: -623.385042 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -115.661 flat angles C4'-P-C4' energy: -132.007 flat angles P-C4'-P energy: -77.852 tors. eta vs tors. theta energy: -183.365 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1905.320793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.320793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.835335 (E_RNA) where: Base-Base interactions energy: -1322.120 where: short stacking energy: -542.905 Base-Backbone interact. energy: 2.533 local terms energy: -587.249087 where: bonds (distance) C4'-P energy: -102.966 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -122.708 flat angles P-C4'-P energy: -80.031 tors. eta vs tors. theta energy: -175.671 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1861.219461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.219461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.885923 (E_RNA) where: Base-Base interactions energy: -1282.658 where: short stacking energy: -516.206 Base-Backbone interact. energy: -2.184 local terms energy: -578.043801 where: bonds (distance) C4'-P energy: -123.002 bonds (distance) P-C4' energy: -101.290 flat angles C4'-P-C4' energy: -123.484 flat angles P-C4'-P energy: -76.560 tors. eta vs tors. theta energy: -153.707 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1738.247152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.247152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.246227 (E_RNA) where: Base-Base interactions energy: -1181.721 where: short stacking energy: -489.845 Base-Backbone interact. energy: -0.975 local terms energy: -558.550185 where: bonds (distance) C4'-P energy: -108.797 bonds (distance) P-C4' energy: -112.557 flat angles C4'-P-C4' energy: -113.349 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -139.088 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1635.379171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.379171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.694281 (E_RNA) where: Base-Base interactions energy: -1112.494 where: short stacking energy: -445.805 Base-Backbone interact. energy: -3.675 local terms energy: -522.525459 where: bonds (distance) C4'-P energy: -95.021 bonds (distance) P-C4' energy: -101.131 flat angles C4'-P-C4' energy: -112.239 flat angles P-C4'-P energy: -77.158 tors. eta vs tors. theta energy: -136.976 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1567.547310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.547310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.566404 (E_RNA) where: Base-Base interactions energy: -1055.122 where: short stacking energy: -447.658 Base-Backbone interact. energy: -1.861 local terms energy: -515.584054 where: bonds (distance) C4'-P energy: -99.852 bonds (distance) P-C4' energy: -112.828 flat angles C4'-P-C4' energy: -121.055 flat angles P-C4'-P energy: -52.692 tors. eta vs tors. theta energy: -129.157 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1495.133215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.133215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.075454 (E_RNA) where: Base-Base interactions energy: -1019.148 where: short stacking energy: -419.401 Base-Backbone interact. energy: 2.036 local terms energy: -484.963507 where: bonds (distance) C4'-P energy: -91.967 bonds (distance) P-C4' energy: -95.010 flat angles C4'-P-C4' energy: -106.924 flat angles P-C4'-P energy: -64.938 tors. eta vs tors. theta energy: -126.124 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2191.529981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.529981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.741750 (E_RNA) where: Base-Base interactions energy: -1535.116 where: short stacking energy: -615.446 Base-Backbone interact. energy: -2.447 local terms energy: -656.178766 where: bonds (distance) C4'-P energy: -113.848 bonds (distance) P-C4' energy: -127.985 flat angles C4'-P-C4' energy: -142.056 flat angles P-C4'-P energy: -83.785 tors. eta vs tors. theta energy: -188.505 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2125.832209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.832209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.350935 (E_RNA) where: Base-Base interactions energy: -1476.132 where: short stacking energy: -597.249 Base-Backbone interact. energy: 0.391 local terms energy: -656.609813 where: bonds (distance) C4'-P energy: -112.700 bonds (distance) P-C4' energy: -114.880 flat angles C4'-P-C4' energy: -144.182 flat angles P-C4'-P energy: -102.811 tors. eta vs tors. theta energy: -182.037 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2060.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.382486 (E_RNA) where: Base-Base interactions energy: -1401.948 where: short stacking energy: -585.805 Base-Backbone interact. energy: -3.599 local terms energy: -659.835483 where: bonds (distance) C4'-P energy: -103.787 bonds (distance) P-C4' energy: -132.211 flat angles C4'-P-C4' energy: -132.650 flat angles P-C4'-P energy: -90.398 tors. eta vs tors. theta energy: -200.789 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1997.083470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.083470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.227835 (E_RNA) where: Base-Base interactions energy: -1368.355 where: short stacking energy: -544.481 Base-Backbone interact. energy: -5.281 local terms energy: -625.591576 where: bonds (distance) C4'-P energy: -109.253 bonds (distance) P-C4' energy: -128.123 flat angles C4'-P-C4' energy: -142.550 flat angles P-C4'-P energy: -78.694 tors. eta vs tors. theta energy: -166.972 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1895.346599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.346599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.910548 (E_RNA) where: Base-Base interactions energy: -1284.843 where: short stacking energy: -549.414 Base-Backbone interact. energy: -2.048 local terms energy: -612.019684 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -135.730 flat angles P-C4'-P energy: -78.110 tors. eta vs tors. theta energy: -168.155 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: 129 Temperature: 1.150000 Total energy: -1811.421528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.421528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.716743 (E_RNA) where: Base-Base interactions energy: -1247.972 where: short stacking energy: -539.282 Base-Backbone interact. energy: 1.811 local terms energy: -569.555922 where: bonds (distance) C4'-P energy: -107.176 bonds (distance) P-C4' energy: -100.369 flat angles C4'-P-C4' energy: -123.042 flat angles P-C4'-P energy: -73.611 tors. eta vs tors. theta energy: -165.359 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1771.192864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.192864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.103465 (E_RNA) where: Base-Base interactions energy: -1233.979 where: short stacking energy: -497.563 Base-Backbone interact. energy: -2.825 local terms energy: -537.299715 where: bonds (distance) C4'-P energy: -95.725 bonds (distance) P-C4' energy: -97.802 flat angles C4'-P-C4' energy: -120.434 flat angles P-C4'-P energy: -78.488 tors. eta vs tors. theta energy: -144.850 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1560.501292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.501292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.585070 (E_RNA) where: Base-Base interactions energy: -1084.769 where: short stacking energy: -453.266 Base-Backbone interact. energy: -1.011 local terms energy: -477.805442 where: bonds (distance) C4'-P energy: -85.887 bonds (distance) P-C4' energy: -94.679 flat angles C4'-P-C4' energy: -113.946 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -131.726 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1587.943473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.943473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.855522 (E_RNA) where: Base-Base interactions energy: -1093.533 where: short stacking energy: -456.613 Base-Backbone interact. energy: -1.726 local terms energy: -495.596759 where: bonds (distance) C4'-P energy: -102.265 bonds (distance) P-C4' energy: -110.258 flat angles C4'-P-C4' energy: -89.381 flat angles P-C4'-P energy: -59.912 tors. eta vs tors. theta energy: -133.780 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: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1458.514953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.514953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.330819 (E_RNA) where: Base-Base interactions energy: -1009.924 where: short stacking energy: -404.778 Base-Backbone interact. energy: 0.608 local terms energy: -457.014933 where: bonds (distance) C4'-P energy: -69.249 bonds (distance) P-C4' energy: -100.337 flat angles C4'-P-C4' energy: -110.632 flat angles P-C4'-P energy: -61.100 tors. eta vs tors. theta energy: -115.696 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2164.518029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.518029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.295057 (E_RNA) where: Base-Base interactions energy: -1495.082 where: short stacking energy: -633.856 Base-Backbone interact. energy: 2.248 local terms energy: -678.461359 where: bonds (distance) C4'-P energy: -122.442 bonds (distance) P-C4' energy: -123.128 flat angles C4'-P-C4' energy: -141.716 flat angles P-C4'-P energy: -100.533 tors. eta vs tors. theta energy: -190.642 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2144.148353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.148353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.617908 (E_RNA) where: Base-Base interactions energy: -1502.090 where: short stacking energy: -611.845 Base-Backbone interact. energy: 1.662 local terms energy: -647.190260 where: bonds (distance) C4'-P energy: -113.043 bonds (distance) P-C4' energy: -120.400 flat angles C4'-P-C4' energy: -133.519 flat angles P-C4'-P energy: -88.062 tors. eta vs tors. theta energy: -192.167 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2080.344716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.344716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.215831 (E_RNA) where: Base-Base interactions energy: -1441.881 where: short stacking energy: -608.436 Base-Backbone interact. energy: 0.016 local terms energy: -641.351097 where: bonds (distance) C4'-P energy: -112.828 bonds (distance) P-C4' energy: -104.536 flat angles C4'-P-C4' energy: -132.004 flat angles P-C4'-P energy: -96.367 tors. eta vs tors. theta energy: -195.616 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2018.181223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.181223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.797007 (E_RNA) where: Base-Base interactions energy: -1384.497 where: short stacking energy: -561.238 Base-Backbone interact. energy: -3.089 local terms energy: -633.211104 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -111.658 flat angles C4'-P-C4' energy: -125.834 flat angles P-C4'-P energy: -96.041 tors. eta vs tors. theta energy: -176.678 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1906.984120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.984120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.551632 (E_RNA) where: Base-Base interactions energy: -1308.684 where: short stacking energy: -535.758 Base-Backbone interact. energy: 2.406 local terms energy: -604.274305 where: bonds (distance) C4'-P energy: -101.617 bonds (distance) P-C4' energy: -111.571 flat angles C4'-P-C4' energy: -136.714 flat angles P-C4'-P energy: -82.206 tors. eta vs tors. theta energy: -172.166 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1811.045942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.045942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.916965 (E_RNA) where: Base-Base interactions energy: -1221.599 where: short stacking energy: -489.246 Base-Backbone interact. energy: -2.689 local terms energy: -589.628725 where: bonds (distance) C4'-P energy: -106.552 bonds (distance) P-C4' energy: -117.110 flat angles C4'-P-C4' energy: -133.513 flat angles P-C4'-P energy: -72.535 tors. eta vs tors. theta energy: -159.919 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1754.798449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.798449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.989478 (E_RNA) where: Base-Base interactions energy: -1220.312 where: short stacking energy: -505.623 Base-Backbone interact. energy: -3.117 local terms energy: -533.560648 where: bonds (distance) C4'-P energy: -85.264 bonds (distance) P-C4' energy: -101.494 flat angles C4'-P-C4' energy: -117.402 flat angles P-C4'-P energy: -79.380 tors. eta vs tors. theta energy: -150.021 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: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1635.779596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.779596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.436000 (E_RNA) where: Base-Base interactions energy: -1116.544 where: short stacking energy: -451.955 Base-Backbone interact. energy: 5.367 local terms energy: -527.259390 where: bonds (distance) C4'-P energy: -105.130 bonds (distance) P-C4' energy: -101.734 flat angles C4'-P-C4' energy: -121.592 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -134.074 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1554.676249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.676249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.444455 (E_RNA) where: Base-Base interactions energy: -1068.823 where: short stacking energy: -447.613 Base-Backbone interact. energy: -1.034 local terms energy: -489.587188 where: bonds (distance) C4'-P energy: -97.824 bonds (distance) P-C4' energy: -96.780 flat angles C4'-P-C4' energy: -104.501 flat angles P-C4'-P energy: -71.215 tors. eta vs tors. theta energy: -119.267 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1437.579984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.579984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.236140 (E_RNA) where: Base-Base interactions energy: -995.758 where: short stacking energy: -412.540 Base-Backbone interact. energy: -2.218 local terms energy: -456.259867 where: bonds (distance) C4'-P energy: -86.049 bonds (distance) P-C4' energy: -94.031 flat angles C4'-P-C4' energy: -107.257 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -117.358 Dist. restrs. and SS energy: 16.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2147.239752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.239752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.800087 (E_RNA) where: Base-Base interactions energy: -1481.801 where: short stacking energy: -617.706 Base-Backbone interact. energy: -1.409 local terms energy: -670.590472 where: bonds (distance) C4'-P energy: -119.946 bonds (distance) P-C4' energy: -125.849 flat angles C4'-P-C4' energy: -146.451 flat angles P-C4'-P energy: -85.908 tors. eta vs tors. theta energy: -192.437 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2105.746203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.746203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.892945 (E_RNA) where: Base-Base interactions energy: -1437.924 where: short stacking energy: -578.229 Base-Backbone interact. energy: -2.603 local terms energy: -670.365154 where: bonds (distance) C4'-P energy: -125.914 bonds (distance) P-C4' energy: -117.187 flat angles C4'-P-C4' energy: -141.137 flat angles P-C4'-P energy: -99.381 tors. eta vs tors. theta energy: -186.747 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2061.132047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.132047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.990525 (E_RNA) where: Base-Base interactions energy: -1423.375 where: short stacking energy: -601.962 Base-Backbone interact. energy: -4.158 local terms energy: -636.457650 where: bonds (distance) C4'-P energy: -117.565 bonds (distance) P-C4' energy: -114.405 flat angles C4'-P-C4' energy: -130.160 flat angles P-C4'-P energy: -78.343 tors. eta vs tors. theta energy: -195.985 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1993.393463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.393463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.063190 (E_RNA) where: Base-Base interactions energy: -1361.723 where: short stacking energy: -558.666 Base-Backbone interact. energy: -2.573 local terms energy: -632.767224 where: bonds (distance) C4'-P energy: -115.279 bonds (distance) P-C4' energy: -128.338 flat angles C4'-P-C4' energy: -134.297 flat angles P-C4'-P energy: -72.427 tors. eta vs tors. theta energy: -182.427 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1868.640025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.640025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.834969 (E_RNA) where: Base-Base interactions energy: -1280.881 where: short stacking energy: -529.410 Base-Backbone interact. energy: -0.396 local terms energy: -590.558268 where: bonds (distance) C4'-P energy: -101.399 bonds (distance) P-C4' energy: -113.206 flat angles C4'-P-C4' energy: -120.804 flat angles P-C4'-P energy: -87.753 tors. eta vs tors. theta energy: -167.397 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1789.952764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.952764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.538865 (E_RNA) where: Base-Base interactions energy: -1221.139 where: short stacking energy: -493.616 Base-Backbone interact. energy: -2.386 local terms energy: -568.014261 where: bonds (distance) C4'-P energy: -101.141 bonds (distance) P-C4' energy: -96.597 flat angles C4'-P-C4' energy: -124.274 flat angles P-C4'-P energy: -93.435 tors. eta vs tors. theta energy: -152.568 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1812.141916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.141916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.571464 (E_RNA) where: Base-Base interactions energy: -1250.021 where: short stacking energy: -515.558 Base-Backbone interact. energy: -0.415 local terms energy: -564.135371 where: bonds (distance) C4'-P energy: -92.108 bonds (distance) P-C4' energy: -117.116 flat angles C4'-P-C4' energy: -119.484 flat angles P-C4'-P energy: -75.496 tors. eta vs tors. theta energy: -159.933 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1621.151868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.151868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.482831 (E_RNA) where: Base-Base interactions energy: -1112.026 where: short stacking energy: -454.350 Base-Backbone interact. energy: 2.066 local terms energy: -515.523227 where: bonds (distance) C4'-P energy: -120.716 bonds (distance) P-C4' energy: -77.742 flat angles C4'-P-C4' energy: -113.895 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -122.767 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1575.427285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.427285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.947532 (E_RNA) where: Base-Base interactions energy: -1090.152 where: short stacking energy: -432.308 Base-Backbone interact. energy: 2.447 local terms energy: -493.242841 where: bonds (distance) C4'-P energy: -112.092 bonds (distance) P-C4' energy: -99.411 flat angles C4'-P-C4' energy: -97.305 flat angles P-C4'-P energy: -61.167 tors. eta vs tors. theta energy: -123.268 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1503.175216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.175216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.469445 (E_RNA) where: Base-Base interactions energy: -1013.382 where: short stacking energy: -416.165 Base-Backbone interact. energy: -4.052 local terms energy: -492.035405 where: bonds (distance) C4'-P energy: -91.420 bonds (distance) P-C4' energy: -101.232 flat angles C4'-P-C4' energy: -109.053 flat angles P-C4'-P energy: -60.991 tors. eta vs tors. theta energy: -129.340 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2158.883907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.883907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.098746 (E_RNA) where: Base-Base interactions energy: -1488.317 where: short stacking energy: -618.533 Base-Backbone interact. energy: -2.593 local terms energy: -674.188588 where: bonds (distance) C4'-P energy: -124.906 bonds (distance) P-C4' energy: -113.633 flat angles C4'-P-C4' energy: -146.044 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -198.097 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2164.560787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.560787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.056330 (E_RNA) where: Base-Base interactions energy: -1498.624 where: short stacking energy: -615.627 Base-Backbone interact. energy: -3.570 local terms energy: -667.863031 where: bonds (distance) C4'-P energy: -122.145 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -137.789 flat angles P-C4'-P energy: -91.978 tors. eta vs tors. theta energy: -199.503 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1990.391395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.391395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.429190 (E_RNA) where: Base-Base interactions energy: -1373.559 where: short stacking energy: -588.368 Base-Backbone interact. energy: -3.377 local terms energy: -615.493186 where: bonds (distance) C4'-P energy: -104.297 bonds (distance) P-C4' energy: -114.414 flat angles C4'-P-C4' energy: -138.546 flat angles P-C4'-P energy: -71.814 tors. eta vs tors. theta energy: -186.423 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: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2010.628698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.628698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.747752 (E_RNA) where: Base-Base interactions energy: -1391.373 where: short stacking energy: -558.561 Base-Backbone interact. energy: -0.443 local terms energy: -623.930914 where: bonds (distance) C4'-P energy: -103.566 bonds (distance) P-C4' energy: -114.855 flat angles C4'-P-C4' energy: -124.828 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -190.961 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: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1915.886470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.886470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.673454 (E_RNA) where: Base-Base interactions energy: -1335.686 where: short stacking energy: -556.477 Base-Backbone interact. energy: -1.597 local terms energy: -581.390390 where: bonds (distance) C4'-P energy: -114.076 bonds (distance) P-C4' energy: -98.810 flat angles C4'-P-C4' energy: -119.146 flat angles P-C4'-P energy: -83.965 tors. eta vs tors. theta energy: -165.393 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: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1820.221168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.221168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.208167 (E_RNA) where: Base-Base interactions energy: -1248.900 where: short stacking energy: -536.181 Base-Backbone interact. energy: 0.699 local terms energy: -575.006585 where: bonds (distance) C4'-P energy: -93.315 bonds (distance) P-C4' energy: -102.186 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -76.855 tors. eta vs tors. theta energy: -169.787 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: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1800.388320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.388320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.481783 (E_RNA) where: Base-Base interactions energy: -1226.945 where: short stacking energy: -505.323 Base-Backbone interact. energy: -3.499 local terms energy: -576.037357 where: bonds (distance) C4'-P energy: -105.713 bonds (distance) P-C4' energy: -110.678 flat angles C4'-P-C4' energy: -121.319 flat angles P-C4'-P energy: -70.810 tors. eta vs tors. theta energy: -167.518 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: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1664.025053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.025053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.700238 (E_RNA) where: Base-Base interactions energy: -1125.376 where: short stacking energy: -469.239 Base-Backbone interact. energy: 1.670 local terms energy: -543.993974 where: bonds (distance) C4'-P energy: -102.327 bonds (distance) P-C4' energy: -110.118 flat angles C4'-P-C4' energy: -123.790 flat angles P-C4'-P energy: -65.272 tors. eta vs tors. theta energy: -142.486 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1558.875215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.875215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.944269 (E_RNA) where: Base-Base interactions energy: -1095.148 where: short stacking energy: -454.151 Base-Backbone interact. energy: -1.290 local terms energy: -465.506614 where: bonds (distance) C4'-P energy: -86.602 bonds (distance) P-C4' energy: -102.353 flat angles C4'-P-C4' energy: -98.240 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -119.538 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1531.927504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.927504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.800020 (E_RNA) where: Base-Base interactions energy: -1054.352 where: short stacking energy: -422.644 Base-Backbone interact. energy: -0.637 local terms energy: -484.810637 where: bonds (distance) C4'-P energy: -84.438 bonds (distance) P-C4' energy: -97.017 flat angles C4'-P-C4' energy: -108.590 flat angles P-C4'-P energy: -56.376 tors. eta vs tors. theta energy: -138.390 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2173.731688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.731688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.298703 (E_RNA) where: Base-Base interactions energy: -1512.152 where: short stacking energy: -620.644 Base-Backbone interact. energy: -2.360 local terms energy: -666.786904 where: bonds (distance) C4'-P energy: -112.241 bonds (distance) P-C4' energy: -119.367 flat angles C4'-P-C4' energy: -144.142 flat angles P-C4'-P energy: -90.360 tors. eta vs tors. theta energy: -200.676 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2138.907097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.907097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.478880 (E_RNA) where: Base-Base interactions energy: -1476.616 where: short stacking energy: -590.722 Base-Backbone interact. energy: -0.633 local terms energy: -667.229423 where: bonds (distance) C4'-P energy: -121.215 bonds (distance) P-C4' energy: -119.794 flat angles C4'-P-C4' energy: -138.327 flat angles P-C4'-P energy: -91.064 tors. eta vs tors. theta energy: -196.829 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2003.784216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.784216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.595387 (E_RNA) where: Base-Base interactions energy: -1370.772 where: short stacking energy: -573.036 Base-Backbone interact. energy: -4.564 local terms energy: -631.259701 where: bonds (distance) C4'-P energy: -102.890 bonds (distance) P-C4' energy: -130.618 flat angles C4'-P-C4' energy: -139.419 flat angles P-C4'-P energy: -85.737 tors. eta vs tors. theta energy: -172.596 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2017.424195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.424195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.459627 (E_RNA) where: Base-Base interactions energy: -1401.589 where: short stacking energy: -598.421 Base-Backbone interact. energy: 4.296 local terms energy: -625.166834 where: bonds (distance) C4'-P energy: -107.328 bonds (distance) P-C4' energy: -119.440 flat angles C4'-P-C4' energy: -129.998 flat angles P-C4'-P energy: -92.262 tors. eta vs tors. theta energy: -176.139 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1900.943004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.943004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.880970 (E_RNA) where: Base-Base interactions energy: -1294.713 where: short stacking energy: -540.871 Base-Backbone interact. energy: -4.104 local terms energy: -607.063692 where: bonds (distance) C4'-P energy: -107.865 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -130.303 flat angles P-C4'-P energy: -92.997 tors. eta vs tors. theta energy: -159.374 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1841.874813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.874813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.575055 (E_RNA) where: Base-Base interactions energy: -1253.830 where: short stacking energy: -513.435 Base-Backbone interact. energy: 2.917 local terms energy: -593.661975 where: bonds (distance) C4'-P energy: -109.032 bonds (distance) P-C4' energy: -117.736 flat angles C4'-P-C4' energy: -109.069 flat angles P-C4'-P energy: -87.076 tors. eta vs tors. theta energy: -170.749 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: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1795.849975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.849975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.709815 (E_RNA) where: Base-Base interactions energy: -1225.973 where: short stacking energy: -526.361 Base-Backbone interact. energy: -2.250 local terms energy: -571.487293 where: bonds (distance) C4'-P energy: -91.287 bonds (distance) P-C4' energy: -103.113 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -83.824 tors. eta vs tors. theta energy: -167.294 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: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1645.414434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.414434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.982377 (E_RNA) where: Base-Base interactions energy: -1130.498 where: short stacking energy: -478.262 Base-Backbone interact. energy: 0.193 local terms energy: -518.677885 where: bonds (distance) C4'-P energy: -87.095 bonds (distance) P-C4' energy: -96.603 flat angles C4'-P-C4' energy: -113.831 flat angles P-C4'-P energy: -72.431 tors. eta vs tors. theta energy: -148.717 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1523.694914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.694914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.360508 (E_RNA) where: Base-Base interactions energy: -1063.299 where: short stacking energy: -415.632 Base-Backbone interact. energy: 3.840 local terms energy: -468.900778 where: bonds (distance) C4'-P energy: -105.687 bonds (distance) P-C4' energy: -87.385 flat angles C4'-P-C4' energy: -101.023 flat angles P-C4'-P energy: -59.913 tors. eta vs tors. theta energy: -114.892 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: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1420.007360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.007360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.465658 (E_RNA) where: Base-Base interactions energy: -983.348 where: short stacking energy: -397.368 Base-Backbone interact. energy: 0.229 local terms energy: -446.346071 where: bonds (distance) C4'-P energy: -74.804 bonds (distance) P-C4' energy: -92.732 flat angles C4'-P-C4' energy: -103.033 flat angles P-C4'-P energy: -73.523 tors. eta vs tors. theta energy: -102.254 Dist. restrs. and SS energy: 9.458 (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: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2192.904686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.904686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.056000 (E_RNA) where: Base-Base interactions energy: -1516.206 where: short stacking energy: -614.373 Base-Backbone interact. energy: -1.517 local terms energy: -678.333545 where: bonds (distance) C4'-P energy: -118.944 bonds (distance) P-C4' energy: -118.023 flat angles C4'-P-C4' energy: -129.905 flat angles P-C4'-P energy: -111.183 tors. eta vs tors. theta energy: -200.278 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: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2148.816789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.816789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.504241 (E_RNA) where: Base-Base interactions energy: -1475.141 where: short stacking energy: -597.183 Base-Backbone interact. energy: -0.406 local terms energy: -682.956589 where: bonds (distance) C4'-P energy: -124.748 bonds (distance) P-C4' energy: -136.595 flat angles C4'-P-C4' energy: -139.362 flat angles P-C4'-P energy: -94.530 tors. eta vs tors. theta energy: -187.722 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2061.988314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.988314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.579312 (E_RNA) where: Base-Base interactions energy: -1403.130 where: short stacking energy: -592.875 Base-Backbone interact. energy: -1.156 local terms energy: -662.292885 where: bonds (distance) C4'-P energy: -122.465 bonds (distance) P-C4' energy: -125.896 flat angles C4'-P-C4' energy: -132.912 flat angles P-C4'-P energy: -100.146 tors. eta vs tors. theta energy: -180.873 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1942.193993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.193993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.948285 (E_RNA) where: Base-Base interactions energy: -1304.446 where: short stacking energy: -551.266 Base-Backbone interact. energy: 4.893 local terms energy: -645.395063 where: bonds (distance) C4'-P energy: -113.263 bonds (distance) P-C4' energy: -124.452 flat angles C4'-P-C4' energy: -135.952 flat angles P-C4'-P energy: -91.677 tors. eta vs tors. theta energy: -180.050 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: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1898.774394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.774394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.751784 (E_RNA) where: Base-Base interactions energy: -1285.394 where: short stacking energy: -536.319 Base-Backbone interact. energy: 0.061 local terms energy: -620.418043 where: bonds (distance) C4'-P energy: -107.916 bonds (distance) P-C4' energy: -110.846 flat angles C4'-P-C4' energy: -137.865 flat angles P-C4'-P energy: -96.470 tors. eta vs tors. theta energy: -167.321 Dist. restrs. and SS energy: 6.977 (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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1863.641875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.641875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.242401 (E_RNA) where: Base-Base interactions energy: -1273.619 where: short stacking energy: -534.067 Base-Backbone interact. energy: 2.328 local terms energy: -594.951575 where: bonds (distance) C4'-P energy: -108.455 bonds (distance) P-C4' energy: -105.290 flat angles C4'-P-C4' energy: -131.487 flat angles P-C4'-P energy: -81.836 tors. eta vs tors. theta energy: -167.884 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1749.600751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.600751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.889470 (E_RNA) where: Base-Base interactions energy: -1182.142 where: short stacking energy: -485.137 Base-Backbone interact. energy: -1.947 local terms energy: -567.800096 where: bonds (distance) C4'-P energy: -99.394 bonds (distance) P-C4' energy: -108.720 flat angles C4'-P-C4' energy: -123.004 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -154.100 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1687.252568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.252568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.537994 (E_RNA) where: Base-Base interactions energy: -1150.113 where: short stacking energy: -460.757 Base-Backbone interact. energy: -2.249 local terms energy: -539.176125 where: bonds (distance) C4'-P energy: -95.693 bonds (distance) P-C4' energy: -97.133 flat angles C4'-P-C4' energy: -125.558 flat angles P-C4'-P energy: -74.195 tors. eta vs tors. theta energy: -146.598 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1578.253463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.253463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.409105 (E_RNA) where: Base-Base interactions energy: -1065.289 where: short stacking energy: -441.866 Base-Backbone interact. energy: -1.998 local terms energy: -515.122099 where: bonds (distance) C4'-P energy: -102.679 bonds (distance) P-C4' energy: -104.141 flat angles C4'-P-C4' energy: -114.868 flat angles P-C4'-P energy: -73.866 tors. eta vs tors. theta energy: -119.569 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1437.443582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.443582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.887882 (E_RNA) where: Base-Base interactions energy: -1002.484 where: short stacking energy: -404.517 Base-Backbone interact. energy: 0.305 local terms energy: -447.708722 where: bonds (distance) C4'-P energy: -90.597 bonds (distance) P-C4' energy: -98.754 flat angles C4'-P-C4' energy: -98.089 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -113.337 Dist. restrs. and SS energy: 12.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2162.463246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.463246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.021884 (E_RNA) where: Base-Base interactions energy: -1502.377 where: short stacking energy: -634.497 Base-Backbone interact. energy: -3.218 local terms energy: -660.426517 where: bonds (distance) C4'-P energy: -108.044 bonds (distance) P-C4' energy: -125.718 flat angles C4'-P-C4' energy: -140.066 flat angles P-C4'-P energy: -92.037 tors. eta vs tors. theta energy: -194.561 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: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2096.012691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.012691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.219919 (E_RNA) where: Base-Base interactions energy: -1446.720 where: short stacking energy: -612.115 Base-Backbone interact. energy: -1.068 local terms energy: -650.431668 where: bonds (distance) C4'-P energy: -123.383 bonds (distance) P-C4' energy: -117.795 flat angles C4'-P-C4' energy: -128.494 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -193.656 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2063.615341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.615341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.582978 (E_RNA) where: Base-Base interactions energy: -1444.717 where: short stacking energy: -593.996 Base-Backbone interact. energy: -0.434 local terms energy: -624.432205 where: bonds (distance) C4'-P energy: -105.499 bonds (distance) P-C4' energy: -120.129 flat angles C4'-P-C4' energy: -127.071 flat angles P-C4'-P energy: -88.446 tors. eta vs tors. theta energy: -183.287 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1933.329297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.329297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.293685 (E_RNA) where: Base-Base interactions energy: -1329.134 where: short stacking energy: -554.723 Base-Backbone interact. energy: -4.328 local terms energy: -605.831969 where: bonds (distance) C4'-P energy: -109.938 bonds (distance) P-C4' energy: -111.137 flat angles C4'-P-C4' energy: -124.832 flat angles P-C4'-P energy: -87.133 tors. eta vs tors. theta energy: -172.793 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1890.279266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.279266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.803079 (E_RNA) where: Base-Base interactions energy: -1282.038 where: short stacking energy: -542.407 Base-Backbone interact. energy: 3.980 local terms energy: -615.744132 where: bonds (distance) C4'-P energy: -100.127 bonds (distance) P-C4' energy: -132.164 flat angles C4'-P-C4' energy: -132.072 flat angles P-C4'-P energy: -79.370 tors. eta vs tors. theta energy: -172.010 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1857.482229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.482229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.366031 (E_RNA) where: Base-Base interactions energy: -1258.266 where: short stacking energy: -517.165 Base-Backbone interact. energy: -2.629 local terms energy: -600.470500 where: bonds (distance) C4'-P energy: -101.640 bonds (distance) P-C4' energy: -120.894 flat angles C4'-P-C4' energy: -124.202 flat angles P-C4'-P energy: -89.300 tors. eta vs tors. theta energy: -164.435 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1738.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.635380 (E_RNA) where: Base-Base interactions energy: -1194.180 where: short stacking energy: -483.066 Base-Backbone interact. energy: 0.150 local terms energy: -548.605033 where: bonds (distance) C4'-P energy: -99.051 bonds (distance) P-C4' energy: -101.329 flat angles C4'-P-C4' energy: -123.094 flat angles P-C4'-P energy: -70.021 tors. eta vs tors. theta energy: -155.111 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1696.293063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.293063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.675372 (E_RNA) where: Base-Base interactions energy: -1186.800 where: short stacking energy: -488.593 Base-Backbone interact. energy: -2.116 local terms energy: -509.759459 where: bonds (distance) C4'-P energy: -72.127 bonds (distance) P-C4' energy: -98.312 flat angles C4'-P-C4' energy: -113.225 flat angles P-C4'-P energy: -83.434 tors. eta vs tors. theta energy: -142.662 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1577.538356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.538356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.950948 (E_RNA) where: Base-Base interactions energy: -1090.937 where: short stacking energy: -443.061 Base-Backbone interact. energy: 1.051 local terms energy: -491.064838 where: bonds (distance) C4'-P energy: -96.648 bonds (distance) P-C4' energy: -107.135 flat angles C4'-P-C4' energy: -104.621 flat angles P-C4'-P energy: -59.788 tors. eta vs tors. theta energy: -122.874 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1456.682564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.682564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.955736 (E_RNA) where: Base-Base interactions energy: -990.157 where: short stacking energy: -420.403 Base-Backbone interact. energy: -0.867 local terms energy: -471.932238 where: bonds (distance) C4'-P energy: -101.420 bonds (distance) P-C4' energy: -107.536 flat angles C4'-P-C4' energy: -84.104 flat angles P-C4'-P energy: -70.432 tors. eta vs tors. theta energy: -108.440 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2167.699237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.699237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.441066 (E_RNA) where: Base-Base interactions energy: -1507.206 where: short stacking energy: -610.568 Base-Backbone interact. energy: -3.518 local terms energy: -661.717599 where: bonds (distance) C4'-P energy: -124.333 bonds (distance) P-C4' energy: -121.505 flat angles C4'-P-C4' energy: -141.884 flat angles P-C4'-P energy: -95.125 tors. eta vs tors. theta energy: -178.871 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: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2102.621659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.621659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.591026 (E_RNA) where: Base-Base interactions energy: -1445.761 where: short stacking energy: -617.603 Base-Backbone interact. energy: -2.346 local terms energy: -658.484041 where: bonds (distance) C4'-P energy: -117.444 bonds (distance) P-C4' energy: -128.568 flat angles C4'-P-C4' energy: -132.696 flat angles P-C4'-P energy: -84.818 tors. eta vs tors. theta energy: -194.958 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2071.231050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.231050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.557728 (E_RNA) where: Base-Base interactions energy: -1437.335 where: short stacking energy: -615.692 Base-Backbone interact. energy: -3.055 local terms energy: -637.167992 where: bonds (distance) C4'-P energy: -117.065 bonds (distance) P-C4' energy: -107.723 flat angles C4'-P-C4' energy: -140.777 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -193.151 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1931.533094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.533094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.444933 (E_RNA) where: Base-Base interactions energy: -1333.821 where: short stacking energy: -553.848 Base-Backbone interact. energy: -1.476 local terms energy: -599.147761 where: bonds (distance) C4'-P energy: -105.416 bonds (distance) P-C4' energy: -110.209 flat angles C4'-P-C4' energy: -137.655 flat angles P-C4'-P energy: -76.465 tors. eta vs tors. theta energy: -169.404 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: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1888.287068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.287068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.076910 (E_RNA) where: Base-Base interactions energy: -1269.965 where: short stacking energy: -527.684 Base-Backbone interact. energy: -2.965 local terms energy: -618.146542 where: bonds (distance) C4'-P energy: -118.976 bonds (distance) P-C4' energy: -124.160 flat angles C4'-P-C4' energy: -123.591 flat angles P-C4'-P energy: -90.076 tors. eta vs tors. theta energy: -161.344 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: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1892.150821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.150821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.245995 (E_RNA) where: Base-Base interactions energy: -1277.154 where: short stacking energy: -535.990 Base-Backbone interact. energy: 0.876 local terms energy: -617.967660 where: bonds (distance) C4'-P energy: -113.568 bonds (distance) P-C4' energy: -112.454 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -86.542 tors. eta vs tors. theta energy: -171.353 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1730.103212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.103212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.822592 (E_RNA) where: Base-Base interactions energy: -1175.972 where: short stacking energy: -474.820 Base-Backbone interact. energy: -2.162 local terms energy: -556.688619 where: bonds (distance) C4'-P energy: -98.065 bonds (distance) P-C4' energy: -118.505 flat angles C4'-P-C4' energy: -131.676 flat angles P-C4'-P energy: -82.459 tors. eta vs tors. theta energy: -125.984 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1669.399464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.399464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.726073 (E_RNA) where: Base-Base interactions energy: -1133.509 where: short stacking energy: -467.903 Base-Backbone interact. energy: -3.605 local terms energy: -533.611645 where: bonds (distance) C4'-P energy: -98.851 bonds (distance) P-C4' energy: -94.615 flat angles C4'-P-C4' energy: -126.737 flat angles P-C4'-P energy: -86.554 tors. eta vs tors. theta energy: -126.854 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: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1561.136706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.136706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.198192 (E_RNA) where: Base-Base interactions energy: -1061.339 where: short stacking energy: -439.850 Base-Backbone interact. energy: -1.705 local terms energy: -501.154857 where: bonds (distance) C4'-P energy: -100.622 bonds (distance) P-C4' energy: -106.329 flat angles C4'-P-C4' energy: -111.025 flat angles P-C4'-P energy: -65.322 tors. eta vs tors. theta energy: -117.856 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1473.996368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.996368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.541817 (E_RNA) where: Base-Base interactions energy: -976.744 where: short stacking energy: -400.797 Base-Backbone interact. energy: -3.110 local terms energy: -512.687396 where: bonds (distance) C4'-P energy: -108.065 bonds (distance) P-C4' energy: -93.075 flat angles C4'-P-C4' energy: -109.691 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -125.287 Dist. restrs. and SS energy: 18.545 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2210.276925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.276925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.795891 (E_RNA) where: Base-Base interactions energy: -1519.402 where: short stacking energy: -623.303 Base-Backbone interact. energy: -4.166 local terms energy: -690.228356 where: bonds (distance) C4'-P energy: -134.583 bonds (distance) P-C4' energy: -138.829 flat angles C4'-P-C4' energy: -144.616 flat angles P-C4'-P energy: -90.272 tors. eta vs tors. theta energy: -181.928 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2124.491516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.491516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.002741 (E_RNA) where: Base-Base interactions energy: -1470.931 where: short stacking energy: -621.849 Base-Backbone interact. energy: -2.578 local terms energy: -657.493538 where: bonds (distance) C4'-P energy: -123.388 bonds (distance) P-C4' energy: -120.796 flat angles C4'-P-C4' energy: -131.837 flat angles P-C4'-P energy: -91.259 tors. eta vs tors. theta energy: -190.212 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: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2065.772156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.772156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.495966 (E_RNA) where: Base-Base interactions energy: -1411.870 where: short stacking energy: -616.296 Base-Backbone interact. energy: -0.387 local terms energy: -656.239698 where: bonds (distance) C4'-P energy: -108.668 bonds (distance) P-C4' energy: -115.357 flat angles C4'-P-C4' energy: -141.381 flat angles P-C4'-P energy: -96.188 tors. eta vs tors. theta energy: -194.645 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1975.941523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.941523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.332530 (E_RNA) where: Base-Base interactions energy: -1383.077 where: short stacking energy: -568.595 Base-Backbone interact. energy: -1.956 local terms energy: -596.300051 where: bonds (distance) C4'-P energy: -103.041 bonds (distance) P-C4' energy: -107.371 flat angles C4'-P-C4' energy: -130.852 flat angles P-C4'-P energy: -78.016 tors. eta vs tors. theta energy: -177.019 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1879.353380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.353380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.558099 (E_RNA) where: Base-Base interactions energy: -1295.175 where: short stacking energy: -529.849 Base-Backbone interact. energy: -0.064 local terms energy: -587.318688 where: bonds (distance) C4'-P energy: -122.533 bonds (distance) P-C4' energy: -96.873 flat angles C4'-P-C4' energy: -122.428 flat angles P-C4'-P energy: -76.373 tors. eta vs tors. theta energy: -169.112 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1842.019001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.019001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.617188 (E_RNA) where: Base-Base interactions energy: -1272.705 where: short stacking energy: -511.592 Base-Backbone interact. energy: -0.971 local terms energy: -569.941837 where: bonds (distance) C4'-P energy: -98.541 bonds (distance) P-C4' energy: -111.451 flat angles C4'-P-C4' energy: -133.787 flat angles P-C4'-P energy: -63.526 tors. eta vs tors. theta energy: -162.637 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1731.441038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.441038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.229148 (E_RNA) where: Base-Base interactions energy: -1174.355 where: short stacking energy: -473.945 Base-Backbone interact. energy: -2.453 local terms energy: -559.421309 where: bonds (distance) C4'-P energy: -99.608 bonds (distance) P-C4' energy: -105.423 flat angles C4'-P-C4' energy: -123.054 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -151.267 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1699.738531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.738531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.141657 (E_RNA) where: Base-Base interactions energy: -1158.941 where: short stacking energy: -497.161 Base-Backbone interact. energy: 0.266 local terms energy: -543.466978 where: bonds (distance) C4'-P energy: -91.138 bonds (distance) P-C4' energy: -122.753 flat angles C4'-P-C4' energy: -113.868 flat angles P-C4'-P energy: -72.115 tors. eta vs tors. theta energy: -143.592 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1610.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.523107 (E_RNA) where: Base-Base interactions energy: -1098.700 where: short stacking energy: -445.759 Base-Backbone interact. energy: 3.045 local terms energy: -516.868167 where: bonds (distance) C4'-P energy: -98.758 bonds (distance) P-C4' energy: -118.078 flat angles C4'-P-C4' energy: -108.151 flat angles P-C4'-P energy: -64.096 tors. eta vs tors. theta energy: -127.784 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: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1481.005616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.005616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.544388 (E_RNA) where: Base-Base interactions energy: -1003.981 where: short stacking energy: -421.207 Base-Backbone interact. energy: -2.549 local terms energy: -484.014591 where: bonds (distance) C4'-P energy: -111.310 bonds (distance) P-C4' energy: -91.063 flat angles C4'-P-C4' energy: -106.740 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -121.341 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2193.727699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.727699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.742377 (E_RNA) where: Base-Base interactions energy: -1533.881 where: short stacking energy: -610.891 Base-Backbone interact. energy: 0.266 local terms energy: -662.127093 where: bonds (distance) C4'-P energy: -121.134 bonds (distance) P-C4' energy: -123.091 flat angles C4'-P-C4' energy: -135.352 flat angles P-C4'-P energy: -98.398 tors. eta vs tors. theta energy: -184.151 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2106.100033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.100033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.670711 (E_RNA) where: Base-Base interactions energy: -1449.165 where: short stacking energy: -619.360 Base-Backbone interact. energy: -0.191 local terms energy: -662.315301 where: bonds (distance) C4'-P energy: -118.820 bonds (distance) P-C4' energy: -127.783 flat angles C4'-P-C4' energy: -131.419 flat angles P-C4'-P energy: -95.899 tors. eta vs tors. theta energy: -188.395 Dist. restrs. and SS energy: 5.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2047.865111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.865111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.229380 (E_RNA) where: Base-Base interactions energy: -1404.654 where: short stacking energy: -581.489 Base-Backbone interact. energy: -0.030 local terms energy: -645.545553 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -135.426 flat angles C4'-P-C4' energy: -124.123 flat angles P-C4'-P energy: -89.840 tors. eta vs tors. theta energy: -182.034 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2046.670722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.670722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.524387 (E_RNA) where: Base-Base interactions energy: -1420.094 where: short stacking energy: -591.332 Base-Backbone interact. energy: -1.107 local terms energy: -628.323199 where: bonds (distance) C4'-P energy: -110.051 bonds (distance) P-C4' energy: -111.866 flat angles C4'-P-C4' energy: -136.905 flat angles P-C4'-P energy: -89.849 tors. eta vs tors. theta energy: -179.652 Dist. restrs. and SS energy: 2.854 (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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1931.782928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.782928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.514495 (E_RNA) where: Base-Base interactions energy: -1319.230 where: short stacking energy: -542.018 Base-Backbone interact. energy: -2.033 local terms energy: -613.251550 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -117.353 flat angles C4'-P-C4' energy: -119.417 flat angles P-C4'-P energy: -92.834 tors. eta vs tors. theta energy: -175.241 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: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1879.228715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.228715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.643691 (E_RNA) where: Base-Base interactions energy: -1304.386 where: short stacking energy: -550.435 Base-Backbone interact. energy: -0.789 local terms energy: -576.469521 where: bonds (distance) C4'-P energy: -106.006 bonds (distance) P-C4' energy: -103.853 flat angles C4'-P-C4' energy: -122.719 flat angles P-C4'-P energy: -79.757 tors. eta vs tors. theta energy: -164.135 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1744.492300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.492300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.238353 (E_RNA) where: Base-Base interactions energy: -1203.518 where: short stacking energy: -492.667 Base-Backbone interact. energy: 0.977 local terms energy: -545.697049 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -101.372 flat angles C4'-P-C4' energy: -115.366 flat angles P-C4'-P energy: -84.851 tors. eta vs tors. theta energy: -139.583 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: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1690.608535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.608535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.139000 (E_RNA) where: Base-Base interactions energy: -1171.938 where: short stacking energy: -475.604 Base-Backbone interact. energy: -2.188 local terms energy: -520.013488 where: bonds (distance) C4'-P energy: -109.745 bonds (distance) P-C4' energy: -103.300 flat angles C4'-P-C4' energy: -108.267 flat angles P-C4'-P energy: -65.297 tors. eta vs tors. theta energy: -133.405 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: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1538.065503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.065503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.526848 (E_RNA) where: Base-Base interactions energy: -1046.927 where: short stacking energy: -449.906 Base-Backbone interact. energy: -2.261 local terms energy: -497.338271 where: bonds (distance) C4'-P energy: -98.352 bonds (distance) P-C4' energy: -106.553 flat angles C4'-P-C4' energy: -101.776 flat angles P-C4'-P energy: -62.634 tors. eta vs tors. theta energy: -128.023 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: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1526.914267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.914267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.719849 (E_RNA) where: Base-Base interactions energy: -1037.301 where: short stacking energy: -438.945 Base-Backbone interact. energy: -0.082 local terms energy: -492.336711 where: bonds (distance) C4'-P energy: -97.011 bonds (distance) P-C4' energy: -92.638 flat angles C4'-P-C4' energy: -100.715 flat angles P-C4'-P energy: -75.588 tors. eta vs tors. theta energy: -126.386 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2203.621746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.621746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.497691 (E_RNA) where: Base-Base interactions energy: -1548.515 where: short stacking energy: -621.775 Base-Backbone interact. energy: -3.587 local terms energy: -654.395500 where: bonds (distance) C4'-P energy: -118.773 bonds (distance) P-C4' energy: -119.200 flat angles C4'-P-C4' energy: -135.611 flat angles P-C4'-P energy: -89.691 tors. eta vs tors. theta energy: -191.120 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2086.053272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.053272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.615414 (E_RNA) where: Base-Base interactions energy: -1425.435 where: short stacking energy: -602.588 Base-Backbone interact. energy: -1.321 local terms energy: -661.858903 where: bonds (distance) C4'-P energy: -108.747 bonds (distance) P-C4' energy: -120.302 flat angles C4'-P-C4' energy: -147.322 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -192.577 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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2048.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.331393 (E_RNA) where: Base-Base interactions energy: -1381.503 where: short stacking energy: -575.305 Base-Backbone interact. energy: 0.038 local terms energy: -672.866678 where: bonds (distance) C4'-P energy: -121.681 bonds (distance) P-C4' energy: -130.243 flat angles C4'-P-C4' energy: -134.710 flat angles P-C4'-P energy: -94.805 tors. eta vs tors. theta energy: -191.427 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2016.406565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.810958 (E_RNA) where: Base-Base interactions energy: -1363.395 where: short stacking energy: -573.695 Base-Backbone interact. energy: -0.027 local terms energy: -656.389009 where: bonds (distance) C4'-P energy: -108.339 bonds (distance) P-C4' energy: -118.638 flat angles C4'-P-C4' energy: -139.500 flat angles P-C4'-P energy: -108.087 tors. eta vs tors. theta energy: -181.826 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1893.992192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.992192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.295855 (E_RNA) where: Base-Base interactions energy: -1308.789 where: short stacking energy: -543.082 Base-Backbone interact. energy: -3.220 local terms energy: -584.287360 where: bonds (distance) C4'-P energy: -100.529 bonds (distance) P-C4' energy: -106.412 flat angles C4'-P-C4' energy: -121.275 flat angles P-C4'-P energy: -78.102 tors. eta vs tors. theta energy: -177.970 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1857.147251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.147251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.302757 (E_RNA) where: Base-Base interactions energy: -1267.572 where: short stacking energy: -544.331 Base-Backbone interact. energy: -1.851 local terms energy: -591.879310 where: bonds (distance) C4'-P energy: -107.751 bonds (distance) P-C4' energy: -93.279 flat angles C4'-P-C4' energy: -124.556 flat angles P-C4'-P energy: -87.501 tors. eta vs tors. theta energy: -178.792 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1722.455641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.455641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.460246 (E_RNA) where: Base-Base interactions energy: -1195.253 where: short stacking energy: -490.885 Base-Backbone interact. energy: -1.802 local terms energy: -533.405615 where: bonds (distance) C4'-P energy: -119.159 bonds (distance) P-C4' energy: -97.957 flat angles C4'-P-C4' energy: -111.698 flat angles P-C4'-P energy: -67.301 tors. eta vs tors. theta energy: -137.291 Dist. restrs. and SS energy: 8.005 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1673.194083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.194083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.206957 (E_RNA) where: Base-Base interactions energy: -1136.598 where: short stacking energy: -479.533 Base-Backbone interact. energy: -0.903 local terms energy: -539.705900 where: bonds (distance) C4'-P energy: -112.097 bonds (distance) P-C4' energy: -99.714 flat angles C4'-P-C4' energy: -100.543 flat angles P-C4'-P energy: -79.525 tors. eta vs tors. theta energy: -147.827 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1615.478962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.478962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.720036 (E_RNA) where: Base-Base interactions energy: -1113.055 where: short stacking energy: -447.466 Base-Backbone interact. energy: -0.098 local terms energy: -507.567452 where: bonds (distance) C4'-P energy: -83.019 bonds (distance) P-C4' energy: -111.394 flat angles C4'-P-C4' energy: -114.712 flat angles P-C4'-P energy: -64.292 tors. eta vs tors. theta energy: -134.150 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1465.571764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.571764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.244049 (E_RNA) where: Base-Base interactions energy: -1004.783 where: short stacking energy: -409.506 Base-Backbone interact. energy: -0.418 local terms energy: -465.042989 where: bonds (distance) C4'-P energy: -100.883 bonds (distance) P-C4' energy: -97.420 flat angles C4'-P-C4' energy: -109.603 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -98.773 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: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2185.347609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.347609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.227419 (E_RNA) where: Base-Base interactions energy: -1494.630 where: short stacking energy: -629.215 Base-Backbone interact. energy: -3.758 local terms energy: -689.839278 where: bonds (distance) C4'-P energy: -118.150 bonds (distance) P-C4' energy: -127.810 flat angles C4'-P-C4' energy: -155.952 flat angles P-C4'-P energy: -88.991 tors. eta vs tors. theta energy: -198.937 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2072.940409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.940409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.186390 (E_RNA) where: Base-Base interactions energy: -1414.075 where: short stacking energy: -590.196 Base-Backbone interact. energy: -0.831 local terms energy: -660.281013 where: bonds (distance) C4'-P energy: -121.606 bonds (distance) P-C4' energy: -122.495 flat angles C4'-P-C4' energy: -140.641 flat angles P-C4'-P energy: -88.078 tors. eta vs tors. theta energy: -187.462 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: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2057.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.495285 (E_RNA) where: Base-Base interactions energy: -1424.607 where: short stacking energy: -587.820 Base-Backbone interact. energy: -3.479 local terms energy: -638.408637 where: bonds (distance) C4'-P energy: -121.703 bonds (distance) P-C4' energy: -118.015 flat angles C4'-P-C4' energy: -135.333 flat angles P-C4'-P energy: -83.278 tors. eta vs tors. theta energy: -180.080 Dist. restrs. and SS energy: 8.628 (S_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: 140 Temperature: 1.050000 Total energy: -2003.885777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.885777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.934793 (E_RNA) where: Base-Base interactions energy: -1401.875 where: short stacking energy: -575.998 Base-Backbone interact. energy: -3.249 local terms energy: -605.810199 where: bonds (distance) C4'-P energy: -102.732 bonds (distance) P-C4' energy: -93.282 flat angles C4'-P-C4' energy: -131.168 flat angles P-C4'-P energy: -100.840 tors. eta vs tors. theta energy: -177.789 Dist. restrs. and SS energy: 7.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1883.771639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.771639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.807929 (E_RNA) where: Base-Base interactions energy: -1268.771 where: short stacking energy: -545.261 Base-Backbone interact. energy: -3.459 local terms energy: -614.577962 where: bonds (distance) C4'-P energy: -113.177 bonds (distance) P-C4' energy: -106.957 flat angles C4'-P-C4' energy: -129.446 flat angles P-C4'-P energy: -90.724 tors. eta vs tors. theta energy: -174.274 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1866.943670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.943670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.267880 (E_RNA) where: Base-Base interactions energy: -1298.334 where: short stacking energy: -550.075 Base-Backbone interact. energy: -0.322 local terms energy: -570.611655 where: bonds (distance) C4'-P energy: -100.163 bonds (distance) P-C4' energy: -103.531 flat angles C4'-P-C4' energy: -126.330 flat angles P-C4'-P energy: -80.340 tors. eta vs tors. theta energy: -160.247 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1748.268369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.268369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.398631 (E_RNA) where: Base-Base interactions energy: -1202.461 where: short stacking energy: -489.739 Base-Backbone interact. energy: -3.434 local terms energy: -544.503788 where: bonds (distance) C4'-P energy: -102.624 bonds (distance) P-C4' energy: -106.944 flat angles C4'-P-C4' energy: -116.265 flat angles P-C4'-P energy: -81.440 tors. eta vs tors. theta energy: -137.231 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1612.044966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.044966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.925258 (E_RNA) where: Base-Base interactions energy: -1110.454 where: short stacking energy: -468.639 Base-Backbone interact. energy: -2.914 local terms energy: -501.557520 where: bonds (distance) C4'-P energy: -88.180 bonds (distance) P-C4' energy: -80.429 flat angles C4'-P-C4' energy: -114.515 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -142.491 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1542.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.797817 (E_RNA) where: Base-Base interactions energy: -1061.353 where: short stacking energy: -442.665 Base-Backbone interact. energy: 0.726 local terms energy: -488.171005 where: bonds (distance) C4'-P energy: -92.468 bonds (distance) P-C4' energy: -86.585 flat angles C4'-P-C4' energy: -110.684 flat angles P-C4'-P energy: -69.711 tors. eta vs tors. theta energy: -128.723 Dist. restrs. and SS energy: 6.173 (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: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1523.397850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.397850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.262196 (E_RNA) where: Base-Base interactions energy: -1047.382 where: short stacking energy: -421.305 Base-Backbone interact. energy: -0.988 local terms energy: -479.892148 where: bonds (distance) C4'-P energy: -83.168 bonds (distance) P-C4' energy: -104.397 flat angles C4'-P-C4' energy: -102.717 flat angles P-C4'-P energy: -79.254 tors. eta vs tors. theta energy: -110.357 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2186.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.176089 (E_RNA) where: Base-Base interactions energy: -1519.033 where: short stacking energy: -611.790 Base-Backbone interact. energy: -2.298 local terms energy: -669.845516 where: bonds (distance) C4'-P energy: -119.818 bonds (distance) P-C4' energy: -135.820 flat angles C4'-P-C4' energy: -143.021 flat angles P-C4'-P energy: -84.176 tors. eta vs tors. theta energy: -187.012 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2064.196546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.196546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.473372 (E_RNA) where: Base-Base interactions energy: -1400.979 where: short stacking energy: -595.499 Base-Backbone interact. energy: -2.275 local terms energy: -662.220207 where: bonds (distance) C4'-P energy: -122.518 bonds (distance) P-C4' energy: -124.490 flat angles C4'-P-C4' energy: -143.816 flat angles P-C4'-P energy: -89.802 tors. eta vs tors. theta energy: -181.593 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2019.480674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.480674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.510472 (E_RNA) where: Base-Base interactions energy: -1381.354 where: short stacking energy: -578.371 Base-Backbone interact. energy: -0.233 local terms energy: -643.923781 where: bonds (distance) C4'-P energy: -130.389 bonds (distance) P-C4' energy: -114.107 flat angles C4'-P-C4' energy: -129.732 flat angles P-C4'-P energy: -92.118 tors. eta vs tors. theta energy: -177.578 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2033.408257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.408257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.687377 (E_RNA) where: Base-Base interactions energy: -1386.761 where: short stacking energy: -574.180 Base-Backbone interact. energy: -2.078 local terms energy: -649.848315 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -125.871 flat angles C4'-P-C4' energy: -124.487 flat angles P-C4'-P energy: -87.008 tors. eta vs tors. theta energy: -189.057 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1854.552847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.552847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.020290 (E_RNA) where: Base-Base interactions energy: -1277.982 where: short stacking energy: -529.629 Base-Backbone interact. energy: -1.588 local terms energy: -577.450341 where: bonds (distance) C4'-P energy: -117.083 bonds (distance) P-C4' energy: -116.777 flat angles C4'-P-C4' energy: -119.795 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: -152.550 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: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1833.839109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.839109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.310211 (E_RNA) where: Base-Base interactions energy: -1254.535 where: short stacking energy: -532.539 Base-Backbone interact. energy: 0.065 local terms energy: -582.841077 where: bonds (distance) C4'-P energy: -103.501 bonds (distance) P-C4' energy: -104.021 flat angles C4'-P-C4' energy: -115.213 flat angles P-C4'-P energy: -95.200 tors. eta vs tors. theta energy: -164.906 Dist. restrs. and SS energy: 3.471 (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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1728.834967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.834967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.657332 (E_RNA) where: Base-Base interactions energy: -1201.053 where: short stacking energy: -488.861 Base-Backbone interact. energy: 1.333 local terms energy: -531.937874 where: bonds (distance) C4'-P energy: -83.136 bonds (distance) P-C4' energy: -107.341 flat angles C4'-P-C4' energy: -110.465 flat angles P-C4'-P energy: -87.110 tors. eta vs tors. theta energy: -143.886 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: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1650.233286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.233286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.718072 (E_RNA) where: Base-Base interactions energy: -1150.235 where: short stacking energy: -466.937 Base-Backbone interact. energy: 0.423 local terms energy: -502.905623 where: bonds (distance) C4'-P energy: -110.232 bonds (distance) P-C4' energy: -80.736 flat angles C4'-P-C4' energy: -111.367 flat angles P-C4'-P energy: -75.406 tors. eta vs tors. theta energy: -125.165 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1550.992635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.992635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.447782 (E_RNA) where: Base-Base interactions energy: -1080.037 where: short stacking energy: -449.861 Base-Backbone interact. energy: -1.325 local terms energy: -482.084981 where: bonds (distance) C4'-P energy: -100.905 bonds (distance) P-C4' energy: -87.702 flat angles C4'-P-C4' energy: -112.964 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -115.646 Dist. restrs. and SS energy: 12.455 (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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1532.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.694093 (E_RNA) where: Base-Base interactions energy: -1036.610 where: short stacking energy: -427.281 Base-Backbone interact. energy: -2.350 local terms energy: -497.733730 where: bonds (distance) C4'-P energy: -93.538 bonds (distance) P-C4' energy: -107.276 flat angles C4'-P-C4' energy: -98.465 flat angles P-C4'-P energy: -75.430 tors. eta vs tors. theta energy: -123.024 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2222.268601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.268601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.245061 (E_RNA) where: Base-Base interactions energy: -1511.250 where: short stacking energy: -641.769 Base-Backbone interact. energy: -4.469 local terms energy: -710.526808 where: bonds (distance) C4'-P energy: -136.129 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -141.823 flat angles P-C4'-P energy: -104.490 tors. eta vs tors. theta energy: -204.960 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2069.269718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.269718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.522918 (E_RNA) where: Base-Base interactions energy: -1416.078 where: short stacking energy: -574.864 Base-Backbone interact. energy: -2.435 local terms energy: -655.009997 where: bonds (distance) C4'-P energy: -106.890 bonds (distance) P-C4' energy: -129.723 flat angles C4'-P-C4' energy: -143.550 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -190.321 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: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2026.997926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.997926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.182096 (E_RNA) where: Base-Base interactions energy: -1367.987 where: short stacking energy: -601.185 Base-Backbone interact. energy: -1.521 local terms energy: -662.674740 where: bonds (distance) C4'-P energy: -135.952 bonds (distance) P-C4' energy: -114.684 flat angles C4'-P-C4' energy: -127.682 flat angles P-C4'-P energy: -94.187 tors. eta vs tors. theta energy: -190.170 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2013.783205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.783205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.274814 (E_RNA) where: Base-Base interactions energy: -1386.639 where: short stacking energy: -577.632 Base-Backbone interact. energy: -2.026 local terms energy: -627.609311 where: bonds (distance) C4'-P energy: -106.830 bonds (distance) P-C4' energy: -109.880 flat angles C4'-P-C4' energy: -136.807 flat angles P-C4'-P energy: -90.992 tors. eta vs tors. theta energy: -183.101 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1887.343441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.343441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.040509 (E_RNA) where: Base-Base interactions energy: -1299.612 where: short stacking energy: -550.207 Base-Backbone interact. energy: 0.855 local terms energy: -591.283056 where: bonds (distance) C4'-P energy: -100.284 bonds (distance) P-C4' energy: -103.823 flat angles C4'-P-C4' energy: -136.627 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -171.528 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1803.386856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.386856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.731025 (E_RNA) where: Base-Base interactions energy: -1231.402 where: short stacking energy: -534.221 Base-Backbone interact. energy: -3.494 local terms energy: -571.834655 where: bonds (distance) C4'-P energy: -107.528 bonds (distance) P-C4' energy: -99.030 flat angles C4'-P-C4' energy: -113.550 flat angles P-C4'-P energy: -97.902 tors. eta vs tors. theta energy: -153.825 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1759.429151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.429151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.803524 (E_RNA) where: Base-Base interactions energy: -1193.666 where: short stacking energy: -478.335 Base-Backbone interact. energy: 1.294 local terms energy: -572.430887 where: bonds (distance) C4'-P energy: -100.416 bonds (distance) P-C4' energy: -112.648 flat angles C4'-P-C4' energy: -134.282 flat angles P-C4'-P energy: -71.290 tors. eta vs tors. theta energy: -153.795 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1655.098328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.098328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.472421 (E_RNA) where: Base-Base interactions energy: -1141.310 where: short stacking energy: -498.491 Base-Backbone interact. energy: 2.137 local terms energy: -520.298488 where: bonds (distance) C4'-P energy: -97.671 bonds (distance) P-C4' energy: -101.882 flat angles C4'-P-C4' energy: -103.423 flat angles P-C4'-P energy: -73.655 tors. eta vs tors. theta energy: -143.668 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: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1539.657483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.657483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.972599 (E_RNA) where: Base-Base interactions energy: -1052.833 where: short stacking energy: -446.543 Base-Backbone interact. energy: -2.801 local terms energy: -495.339011 where: bonds (distance) C4'-P energy: -89.386 bonds (distance) P-C4' energy: -98.366 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -64.125 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1580.048498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.048498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.896930 (E_RNA) where: Base-Base interactions energy: -1053.540 where: short stacking energy: -438.262 Base-Backbone interact. energy: 4.450 local terms energy: -538.807031 where: bonds (distance) C4'-P energy: -118.342 bonds (distance) P-C4' energy: -105.393 flat angles C4'-P-C4' energy: -116.896 flat angles P-C4'-P energy: -77.651 tors. eta vs tors. theta energy: -120.524 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2215.978673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.978673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.175516 (E_RNA) where: Base-Base interactions energy: -1524.500 where: short stacking energy: -638.480 Base-Backbone interact. energy: 0.270 local terms energy: -695.946172 where: bonds (distance) C4'-P energy: -136.334 bonds (distance) P-C4' energy: -114.973 flat angles C4'-P-C4' energy: -140.959 flat angles P-C4'-P energy: -104.459 tors. eta vs tors. theta energy: -199.221 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2093.776837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.776837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.994841 (E_RNA) where: Base-Base interactions energy: -1451.260 where: short stacking energy: -608.602 Base-Backbone interact. energy: -3.483 local terms energy: -642.252164 where: bonds (distance) C4'-P energy: -126.703 bonds (distance) P-C4' energy: -96.374 flat angles C4'-P-C4' energy: -139.171 flat angles P-C4'-P energy: -93.471 tors. eta vs tors. theta energy: -186.533 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: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2015.620243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.620243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.028831 (E_RNA) where: Base-Base interactions energy: -1381.096 where: short stacking energy: -568.780 Base-Backbone interact. energy: -1.226 local terms energy: -637.706025 where: bonds (distance) C4'-P energy: -111.198 bonds (distance) P-C4' energy: -122.346 flat angles C4'-P-C4' energy: -138.892 flat angles P-C4'-P energy: -100.647 tors. eta vs tors. theta energy: -164.623 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: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1998.644239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.644239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.371503 (E_RNA) where: Base-Base interactions energy: -1377.128 where: short stacking energy: -573.364 Base-Backbone interact. energy: -2.649 local terms energy: -624.594925 where: bonds (distance) C4'-P energy: -107.407 bonds (distance) P-C4' energy: -114.882 flat angles C4'-P-C4' energy: -126.661 flat angles P-C4'-P energy: -92.511 tors. eta vs tors. theta energy: -183.134 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1876.301747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.301747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.409518 (E_RNA) where: Base-Base interactions energy: -1298.004 where: short stacking energy: -546.088 Base-Backbone interact. energy: -1.404 local terms energy: -581.001551 where: bonds (distance) C4'-P energy: -115.545 bonds (distance) P-C4' energy: -106.282 flat angles C4'-P-C4' energy: -119.064 flat angles P-C4'-P energy: -76.983 tors. eta vs tors. theta energy: -163.127 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1815.307722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.307722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.238568 (E_RNA) where: Base-Base interactions energy: -1239.583 where: short stacking energy: -520.026 Base-Backbone interact. energy: -3.203 local terms energy: -574.452942 where: bonds (distance) C4'-P energy: -102.088 bonds (distance) P-C4' energy: -114.773 flat angles C4'-P-C4' energy: -118.749 flat angles P-C4'-P energy: -75.606 tors. eta vs tors. theta energy: -163.237 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1758.397118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.397118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.307490 (E_RNA) where: Base-Base interactions energy: -1224.080 where: short stacking energy: -506.887 Base-Backbone interact. energy: -0.436 local terms energy: -538.790910 where: bonds (distance) C4'-P energy: -90.846 bonds (distance) P-C4' energy: -88.917 flat angles C4'-P-C4' energy: -124.681 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -158.790 Dist. restrs. and SS energy: 4.910 (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: 143 Temperature: 1.250000 Total energy: -1673.807475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.807475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.600051 (E_RNA) where: Base-Base interactions energy: -1170.410 where: short stacking energy: -474.404 Base-Backbone interact. energy: -2.878 local terms energy: -505.312338 where: bonds (distance) C4'-P energy: -90.514 bonds (distance) P-C4' energy: -101.083 flat angles C4'-P-C4' energy: -112.231 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -139.016 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1552.176834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.176834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.327188 (E_RNA) where: Base-Base interactions energy: -1083.723 where: short stacking energy: -438.937 Base-Backbone interact. energy: 5.024 local terms energy: -482.628149 where: bonds (distance) C4'-P energy: -85.009 bonds (distance) P-C4' energy: -99.855 flat angles C4'-P-C4' energy: -119.188 flat angles P-C4'-P energy: -55.917 tors. eta vs tors. theta energy: -122.660 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1505.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.700364 (E_RNA) where: Base-Base interactions energy: -1058.319 where: short stacking energy: -422.523 Base-Backbone interact. energy: -1.636 local terms energy: -452.746040 where: bonds (distance) C4'-P energy: -78.954 bonds (distance) P-C4' energy: -75.382 flat angles C4'-P-C4' energy: -109.537 flat angles P-C4'-P energy: -66.384 tors. eta vs tors. theta energy: -122.490 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: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2202.711027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.711027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.578654 (E_RNA) where: Base-Base interactions energy: -1520.617 where: short stacking energy: -606.355 Base-Backbone interact. energy: -6.212 local terms energy: -678.750300 where: bonds (distance) C4'-P energy: -126.932 bonds (distance) P-C4' energy: -129.979 flat angles C4'-P-C4' energy: -145.103 flat angles P-C4'-P energy: -87.119 tors. eta vs tors. theta energy: -189.618 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: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2112.518165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.518165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.599025 (E_RNA) where: Base-Base interactions energy: -1460.522 where: short stacking energy: -612.149 Base-Backbone interact. energy: 3.252 local terms energy: -658.329477 where: bonds (distance) C4'-P energy: -120.182 bonds (distance) P-C4' energy: -121.012 flat angles C4'-P-C4' energy: -137.056 flat angles P-C4'-P energy: -87.958 tors. eta vs tors. theta energy: -192.121 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2055.219165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.219165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.484505 (E_RNA) where: Base-Base interactions energy: -1400.571 where: short stacking energy: -590.174 Base-Backbone interact. energy: -3.072 local terms energy: -660.841419 where: bonds (distance) C4'-P energy: -121.384 bonds (distance) P-C4' energy: -111.806 flat angles C4'-P-C4' energy: -149.481 flat angles P-C4'-P energy: -90.712 tors. eta vs tors. theta energy: -187.458 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1977.634254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.634254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.647611 (E_RNA) where: Base-Base interactions energy: -1375.949 where: short stacking energy: -563.968 Base-Backbone interact. energy: -2.082 local terms energy: -603.617293 where: bonds (distance) C4'-P energy: -119.000 bonds (distance) P-C4' energy: -96.984 flat angles C4'-P-C4' energy: -124.564 flat angles P-C4'-P energy: -89.232 tors. eta vs tors. theta energy: -173.838 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1945.639529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.639529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.091383 (E_RNA) where: Base-Base interactions energy: -1340.396 where: short stacking energy: -554.990 Base-Backbone interact. energy: -2.782 local terms energy: -606.913191 where: bonds (distance) C4'-P energy: -125.904 bonds (distance) P-C4' energy: -104.129 flat angles C4'-P-C4' energy: -123.279 flat angles P-C4'-P energy: -75.546 tors. eta vs tors. theta energy: -178.054 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1778.031588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.031588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.555571 (E_RNA) where: Base-Base interactions energy: -1206.471 where: short stacking energy: -509.648 Base-Backbone interact. energy: 1.010 local terms energy: -577.094646 where: bonds (distance) C4'-P energy: -100.507 bonds (distance) P-C4' energy: -110.187 flat angles C4'-P-C4' energy: -126.889 flat angles P-C4'-P energy: -85.797 tors. eta vs tors. theta energy: -153.715 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1770.392300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.392300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.931044 (E_RNA) where: Base-Base interactions energy: -1223.749 where: short stacking energy: -501.796 Base-Backbone interact. energy: -3.492 local terms energy: -546.690272 where: bonds (distance) C4'-P energy: -97.959 bonds (distance) P-C4' energy: -95.083 flat angles C4'-P-C4' energy: -128.264 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -158.012 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: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1595.442324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.442324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.185641 (E_RNA) where: Base-Base interactions energy: -1096.457 where: short stacking energy: -440.410 Base-Backbone interact. energy: -0.025 local terms energy: -504.702993 where: bonds (distance) C4'-P energy: -97.676 bonds (distance) P-C4' energy: -108.456 flat angles C4'-P-C4' energy: -99.548 flat angles P-C4'-P energy: -82.359 tors. eta vs tors. theta energy: -116.664 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1565.837755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.837755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.586685 (E_RNA) where: Base-Base interactions energy: -1082.558 where: short stacking energy: -445.329 Base-Backbone interact. energy: -0.731 local terms energy: -492.298213 where: bonds (distance) C4'-P energy: -88.456 bonds (distance) P-C4' energy: -98.589 flat angles C4'-P-C4' energy: -99.674 flat angles P-C4'-P energy: -77.576 tors. eta vs tors. theta energy: -128.003 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1497.064694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.064694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.578103 (E_RNA) where: Base-Base interactions energy: -1036.307 where: short stacking energy: -448.219 Base-Backbone interact. energy: 2.071 local terms energy: -467.342805 where: bonds (distance) C4'-P energy: -75.487 bonds (distance) P-C4' energy: -89.016 flat angles C4'-P-C4' energy: -102.829 flat angles P-C4'-P energy: -68.054 tors. eta vs tors. theta energy: -131.956 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2194.232838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.232838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.237960 (E_RNA) where: Base-Base interactions energy: -1514.181 where: short stacking energy: -631.031 Base-Backbone interact. energy: -0.730 local terms energy: -682.327406 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -128.820 flat angles C4'-P-C4' energy: -141.672 flat angles P-C4'-P energy: -100.050 tors. eta vs tors. theta energy: -188.326 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2095.115821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.115821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.903768 (E_RNA) where: Base-Base interactions energy: -1457.288 where: short stacking energy: -580.634 Base-Backbone interact. energy: -5.710 local terms energy: -635.906208 where: bonds (distance) C4'-P energy: -112.286 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -125.819 flat angles P-C4'-P energy: -94.249 tors. eta vs tors. theta energy: -181.901 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2054.579533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.579533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.061199 (E_RNA) where: Base-Base interactions energy: -1449.527 where: short stacking energy: -579.687 Base-Backbone interact. energy: -5.824 local terms energy: -604.710439 where: bonds (distance) C4'-P energy: -113.188 bonds (distance) P-C4' energy: -113.929 flat angles C4'-P-C4' energy: -132.104 flat angles P-C4'-P energy: -74.284 tors. eta vs tors. theta energy: -171.206 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1988.314518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.314518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.167648 (E_RNA) where: Base-Base interactions energy: -1385.210 where: short stacking energy: -574.305 Base-Backbone interact. energy: -4.480 local terms energy: -603.477940 where: bonds (distance) C4'-P energy: -93.289 bonds (distance) P-C4' energy: -108.889 flat angles C4'-P-C4' energy: -127.695 flat angles P-C4'-P energy: -95.475 tors. eta vs tors. theta energy: -178.130 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1937.120041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.120041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.836828 (E_RNA) where: Base-Base interactions energy: -1326.423 where: short stacking energy: -530.510 Base-Backbone interact. energy: -1.894 local terms energy: -613.519060 where: bonds (distance) C4'-P energy: -115.750 bonds (distance) P-C4' energy: -107.894 flat angles C4'-P-C4' energy: -120.375 flat angles P-C4'-P energy: -89.804 tors. eta vs tors. theta energy: -179.697 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1813.821888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.821888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.335828 (E_RNA) where: Base-Base interactions energy: -1259.618 where: short stacking energy: -504.306 Base-Backbone interact. energy: -3.608 local terms energy: -554.109297 where: bonds (distance) C4'-P energy: -96.124 bonds (distance) P-C4' energy: -108.880 flat angles C4'-P-C4' energy: -117.905 flat angles P-C4'-P energy: -77.689 tors. eta vs tors. theta energy: -153.512 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1753.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.495072 (E_RNA) where: Base-Base interactions energy: -1175.590 where: short stacking energy: -490.037 Base-Backbone interact. energy: -1.731 local terms energy: -580.173667 where: bonds (distance) C4'-P energy: -103.024 bonds (distance) P-C4' energy: -121.478 flat angles C4'-P-C4' energy: -112.996 flat angles P-C4'-P energy: -84.360 tors. eta vs tors. theta energy: -158.316 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1617.624581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.624581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.610923 (E_RNA) where: Base-Base interactions energy: -1114.693 where: short stacking energy: -461.656 Base-Backbone interact. energy: 0.876 local terms energy: -507.794239 where: bonds (distance) C4'-P energy: -91.130 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -107.154 flat angles P-C4'-P energy: -82.134 tors. eta vs tors. theta energy: -135.582 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1615.830688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.830688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.514092 (E_RNA) where: Base-Base interactions energy: -1138.492 where: short stacking energy: -455.265 Base-Backbone interact. energy: -3.503 local terms energy: -476.519462 where: bonds (distance) C4'-P energy: -99.315 bonds (distance) P-C4' energy: -83.795 flat angles C4'-P-C4' energy: -111.433 flat angles P-C4'-P energy: -65.898 tors. eta vs tors. theta energy: -116.079 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1499.615543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.615543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.726724 (E_RNA) where: Base-Base interactions energy: -1027.990 where: short stacking energy: -427.090 Base-Backbone interact. energy: -1.508 local terms energy: -473.228554 where: bonds (distance) C4'-P energy: -85.910 bonds (distance) P-C4' energy: -85.131 flat angles C4'-P-C4' energy: -124.613 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -114.623 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2208.006496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.006496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.013813 (E_RNA) where: Base-Base interactions energy: -1518.136 where: short stacking energy: -615.431 Base-Backbone interact. energy: -4.803 local terms energy: -687.074323 where: bonds (distance) C4'-P energy: -117.881 bonds (distance) P-C4' energy: -122.860 flat angles C4'-P-C4' energy: -145.634 flat angles P-C4'-P energy: -106.807 tors. eta vs tors. theta energy: -193.892 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2079.607035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.607035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.948420 (E_RNA) where: Base-Base interactions energy: -1415.525 where: short stacking energy: -570.321 Base-Backbone interact. energy: -1.354 local terms energy: -666.069380 where: bonds (distance) C4'-P energy: -119.045 bonds (distance) P-C4' energy: -130.169 flat angles C4'-P-C4' energy: -145.522 flat angles P-C4'-P energy: -86.305 tors. eta vs tors. theta energy: -185.029 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: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2065.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.812155 (E_RNA) where: Base-Base interactions energy: -1415.636 where: short stacking energy: -596.934 Base-Backbone interact. energy: -1.761 local terms energy: -653.415065 where: bonds (distance) C4'-P energy: -123.774 bonds (distance) P-C4' energy: -121.667 flat angles C4'-P-C4' energy: -135.357 flat angles P-C4'-P energy: -97.381 tors. eta vs tors. theta energy: -175.236 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1984.767002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.767002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.752970 (E_RNA) where: Base-Base interactions energy: -1375.667 where: short stacking energy: -560.790 Base-Backbone interact. energy: -1.976 local terms energy: -611.109479 where: bonds (distance) C4'-P energy: -110.423 bonds (distance) P-C4' energy: -103.584 flat angles C4'-P-C4' energy: -126.572 flat angles P-C4'-P energy: -88.662 tors. eta vs tors. theta energy: -181.869 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1929.175318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.175318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.670483 (E_RNA) where: Base-Base interactions energy: -1345.899 where: short stacking energy: -561.814 Base-Backbone interact. energy: 1.538 local terms energy: -587.310078 where: bonds (distance) C4'-P energy: -99.686 bonds (distance) P-C4' energy: -83.032 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -75.914 tors. eta vs tors. theta energy: -187.223 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: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1796.495980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.495980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.793318 (E_RNA) where: Base-Base interactions energy: -1230.105 where: short stacking energy: -525.705 Base-Backbone interact. energy: 0.540 local terms energy: -571.229109 where: bonds (distance) C4'-P energy: -91.585 bonds (distance) P-C4' energy: -114.368 flat angles C4'-P-C4' energy: -122.266 flat angles P-C4'-P energy: -89.324 tors. eta vs tors. theta energy: -153.686 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1740.489343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.489343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.502729 (E_RNA) where: Base-Base interactions energy: -1181.298 where: short stacking energy: -477.589 Base-Backbone interact. energy: -2.955 local terms energy: -559.248946 where: bonds (distance) C4'-P energy: -105.393 bonds (distance) P-C4' energy: -118.077 flat angles C4'-P-C4' energy: -113.230 flat angles P-C4'-P energy: -81.245 tors. eta vs tors. theta energy: -141.304 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1703.054630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.054630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.063895 (E_RNA) where: Base-Base interactions energy: -1178.439 where: short stacking energy: -494.017 Base-Backbone interact. energy: 1.724 local terms energy: -529.349399 where: bonds (distance) C4'-P energy: -103.414 bonds (distance) P-C4' energy: -92.882 flat angles C4'-P-C4' energy: -121.517 flat angles P-C4'-P energy: -63.294 tors. eta vs tors. theta energy: -148.243 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1566.329401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.329401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.889858 (E_RNA) where: Base-Base interactions energy: -1079.292 where: short stacking energy: -433.510 Base-Backbone interact. energy: -0.800 local terms energy: -488.798242 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -102.275 flat angles C4'-P-C4' energy: -113.685 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -121.302 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1560.914982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.914982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.638185 (E_RNA) where: Base-Base interactions energy: -1054.837 where: short stacking energy: -432.909 Base-Backbone interact. energy: -0.877 local terms energy: -508.923571 where: bonds (distance) C4'-P energy: -97.767 bonds (distance) P-C4' energy: -97.880 flat angles C4'-P-C4' energy: -114.273 flat angles P-C4'-P energy: -81.903 tors. eta vs tors. theta energy: -117.100 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2175.999359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.999359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.782176 (E_RNA) where: Base-Base interactions energy: -1518.325 where: short stacking energy: -603.037 Base-Backbone interact. energy: 0.066 local terms energy: -660.522781 where: bonds (distance) C4'-P energy: -122.139 bonds (distance) P-C4' energy: -113.864 flat angles C4'-P-C4' energy: -137.957 flat angles P-C4'-P energy: -104.221 tors. eta vs tors. theta energy: -182.342 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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2084.034857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.034857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.059857 (E_RNA) where: Base-Base interactions energy: -1452.519 where: short stacking energy: -602.220 Base-Backbone interact. energy: -2.102 local terms energy: -632.438418 where: bonds (distance) C4'-P energy: -104.750 bonds (distance) P-C4' energy: -116.387 flat angles C4'-P-C4' energy: -129.943 flat angles P-C4'-P energy: -93.301 tors. eta vs tors. theta energy: -188.057 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2017.298012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.298012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.311275 (E_RNA) where: Base-Base interactions energy: -1368.136 where: short stacking energy: -574.372 Base-Backbone interact. energy: -3.182 local terms energy: -653.993769 where: bonds (distance) C4'-P energy: -121.351 bonds (distance) P-C4' energy: -129.908 flat angles C4'-P-C4' energy: -139.289 flat angles P-C4'-P energy: -79.007 tors. eta vs tors. theta energy: -184.438 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1982.353627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.353627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.982418 (E_RNA) where: Base-Base interactions energy: -1345.734 where: short stacking energy: -577.537 Base-Backbone interact. energy: -1.174 local terms energy: -638.074279 where: bonds (distance) C4'-P energy: -103.952 bonds (distance) P-C4' energy: -123.273 flat angles C4'-P-C4' energy: -137.414 flat angles P-C4'-P energy: -89.892 tors. eta vs tors. theta energy: -183.542 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1916.338412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.338412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.949232 (E_RNA) where: Base-Base interactions energy: -1321.328 where: short stacking energy: -565.468 Base-Backbone interact. energy: -1.402 local terms energy: -597.218987 where: bonds (distance) C4'-P energy: -105.260 bonds (distance) P-C4' energy: -105.751 flat angles C4'-P-C4' energy: -133.543 flat angles P-C4'-P energy: -76.668 tors. eta vs tors. theta energy: -175.997 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: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1879.158316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.158316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.729379 (E_RNA) where: Base-Base interactions energy: -1271.286 where: short stacking energy: -521.498 Base-Backbone interact. energy: -2.068 local terms energy: -609.374889 where: bonds (distance) C4'-P energy: -103.692 bonds (distance) P-C4' energy: -103.592 flat angles C4'-P-C4' energy: -129.971 flat angles P-C4'-P energy: -95.835 tors. eta vs tors. theta energy: -176.285 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: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1778.283977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.938707 (E_RNA) where: Base-Base interactions energy: -1229.996 where: short stacking energy: -497.219 Base-Backbone interact. energy: -2.611 local terms energy: -549.331305 where: bonds (distance) C4'-P energy: -88.548 bonds (distance) P-C4' energy: -106.015 flat angles C4'-P-C4' energy: -123.698 flat angles P-C4'-P energy: -85.956 tors. eta vs tors. theta energy: -145.114 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: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1626.283142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.283142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.125965 (E_RNA) where: Base-Base interactions energy: -1108.907 where: short stacking energy: -448.919 Base-Backbone interact. energy: 0.165 local terms energy: -521.383847 where: bonds (distance) C4'-P energy: -100.907 bonds (distance) P-C4' energy: -94.513 flat angles C4'-P-C4' energy: -109.161 flat angles P-C4'-P energy: -77.682 tors. eta vs tors. theta energy: -139.121 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1584.296547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.296547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.354979 (E_RNA) where: Base-Base interactions energy: -1074.068 where: short stacking energy: -455.095 Base-Backbone interact. energy: -4.485 local terms energy: -515.801601 where: bonds (distance) C4'-P energy: -101.476 bonds (distance) P-C4' energy: -106.124 flat angles C4'-P-C4' energy: -101.179 flat angles P-C4'-P energy: -77.873 tors. eta vs tors. theta energy: -129.149 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1560.770036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.770036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.922760 (E_RNA) where: Base-Base interactions energy: -1060.452 where: short stacking energy: -425.772 Base-Backbone interact. energy: 8.852 local terms energy: -512.322446 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -115.647 flat angles C4'-P-C4' energy: -125.961 flat angles P-C4'-P energy: -73.963 tors. eta vs tors. theta energy: -110.169 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2103.813847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.813847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.719923 (E_RNA) where: Base-Base interactions energy: -1424.712 where: short stacking energy: -607.966 Base-Backbone interact. energy: 1.912 local terms energy: -684.919845 where: bonds (distance) C4'-P energy: -129.310 bonds (distance) P-C4' energy: -128.406 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -90.325 tors. eta vs tors. theta energy: -192.801 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2133.797920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.797920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.132434 (E_RNA) where: Base-Base interactions energy: -1488.272 where: short stacking energy: -594.654 Base-Backbone interact. energy: -6.542 local terms energy: -641.318475 where: bonds (distance) C4'-P energy: -105.301 bonds (distance) P-C4' energy: -124.800 flat angles C4'-P-C4' energy: -140.494 flat angles P-C4'-P energy: -94.213 tors. eta vs tors. theta energy: -176.510 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: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2028.469386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.469386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.794985 (E_RNA) where: Base-Base interactions energy: -1390.039 where: short stacking energy: -585.028 Base-Backbone interact. energy: -1.008 local terms energy: -641.748021 where: bonds (distance) C4'-P energy: -111.809 bonds (distance) P-C4' energy: -116.714 flat angles C4'-P-C4' energy: -140.382 flat angles P-C4'-P energy: -88.526 tors. eta vs tors. theta energy: -184.317 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1975.101354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.101354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.822899 (E_RNA) where: Base-Base interactions energy: -1325.703 where: short stacking energy: -564.797 Base-Backbone interact. energy: -3.738 local terms energy: -648.381680 where: bonds (distance) C4'-P energy: -118.761 bonds (distance) P-C4' energy: -110.396 flat angles C4'-P-C4' energy: -138.470 flat angles P-C4'-P energy: -91.452 tors. eta vs tors. theta energy: -189.304 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1927.103582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.103582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.209508 (E_RNA) where: Base-Base interactions energy: -1316.397 where: short stacking energy: -556.547 Base-Backbone interact. energy: -0.655 local terms energy: -613.157533 where: bonds (distance) C4'-P energy: -108.461 bonds (distance) P-C4' energy: -113.696 flat angles C4'-P-C4' energy: -129.843 flat angles P-C4'-P energy: -87.055 tors. eta vs tors. theta energy: -174.103 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: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1901.025726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.025726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.883173 (E_RNA) where: Base-Base interactions energy: -1277.616 where: short stacking energy: -526.912 Base-Backbone interact. energy: -1.853 local terms energy: -624.413648 where: bonds (distance) C4'-P energy: -132.525 bonds (distance) P-C4' energy: -117.260 flat angles C4'-P-C4' energy: -130.001 flat angles P-C4'-P energy: -77.922 tors. eta vs tors. theta energy: -166.705 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1726.225965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.225965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.719635 (E_RNA) where: Base-Base interactions energy: -1162.744 where: short stacking energy: -494.909 Base-Backbone interact. energy: 2.185 local terms energy: -573.160526 where: bonds (distance) C4'-P energy: -104.196 bonds (distance) P-C4' energy: -99.464 flat angles C4'-P-C4' energy: -128.101 flat angles P-C4'-P energy: -86.737 tors. eta vs tors. theta energy: -154.662 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1639.996808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.996808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.753391 (E_RNA) where: Base-Base interactions energy: -1138.370 where: short stacking energy: -455.897 Base-Backbone interact. energy: 1.026 local terms energy: -506.409639 where: bonds (distance) C4'-P energy: -92.652 bonds (distance) P-C4' energy: -94.889 flat angles C4'-P-C4' energy: -108.934 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -136.656 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: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1560.232517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.232517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.787591 (E_RNA) where: Base-Base interactions energy: -1080.728 where: short stacking energy: -436.062 Base-Backbone interact. energy: -3.579 local terms energy: -479.480430 where: bonds (distance) C4'-P energy: -85.615 bonds (distance) P-C4' energy: -100.630 flat angles C4'-P-C4' energy: -97.447 flat angles P-C4'-P energy: -79.409 tors. eta vs tors. theta energy: -116.379 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1516.011829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.011829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.213817 (E_RNA) where: Base-Base interactions energy: -1030.683 where: short stacking energy: -420.692 Base-Backbone interact. energy: -1.731 local terms energy: -490.800175 where: bonds (distance) C4'-P energy: -111.042 bonds (distance) P-C4' energy: -75.275 flat angles C4'-P-C4' energy: -115.691 flat angles P-C4'-P energy: -69.975 tors. eta vs tors. theta energy: -118.817 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2143.376395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.376395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.677813 (E_RNA) where: Base-Base interactions energy: -1465.655 where: short stacking energy: -588.343 Base-Backbone interact. energy: -0.606 local terms energy: -680.416392 where: bonds (distance) C4'-P energy: -129.942 bonds (distance) P-C4' energy: -124.581 flat angles C4'-P-C4' energy: -137.450 flat angles P-C4'-P energy: -102.215 tors. eta vs tors. theta energy: -186.228 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: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2121.269146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.269146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.150035 (E_RNA) where: Base-Base interactions energy: -1492.495 where: short stacking energy: -596.773 Base-Backbone interact. energy: -2.459 local terms energy: -628.196766 where: bonds (distance) C4'-P energy: -114.912 bonds (distance) P-C4' energy: -102.073 flat angles C4'-P-C4' energy: -140.175 flat angles P-C4'-P energy: -88.121 tors. eta vs tors. theta energy: -182.916 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2041.691412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.691412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.497684 (E_RNA) where: Base-Base interactions energy: -1417.861 where: short stacking energy: -593.283 Base-Backbone interact. energy: -2.176 local terms energy: -626.460690 where: bonds (distance) C4'-P energy: -119.421 bonds (distance) P-C4' energy: -119.333 flat angles C4'-P-C4' energy: -129.097 flat angles P-C4'-P energy: -77.104 tors. eta vs tors. theta energy: -181.505 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1971.937452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.937452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.773915 (E_RNA) where: Base-Base interactions energy: -1337.090 where: short stacking energy: -581.839 Base-Backbone interact. energy: -1.647 local terms energy: -636.037046 where: bonds (distance) C4'-P energy: -113.998 bonds (distance) P-C4' energy: -114.247 flat angles C4'-P-C4' energy: -137.688 flat angles P-C4'-P energy: -91.909 tors. eta vs tors. theta energy: -178.196 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1893.497537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.497537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.846126 (E_RNA) where: Base-Base interactions energy: -1291.037 where: short stacking energy: -542.099 Base-Backbone interact. energy: -0.450 local terms energy: -606.359666 where: bonds (distance) C4'-P energy: -97.220 bonds (distance) P-C4' energy: -122.773 flat angles C4'-P-C4' energy: -124.708 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -175.083 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1818.531536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.531536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.855597 (E_RNA) where: Base-Base interactions energy: -1234.348 where: short stacking energy: -510.029 Base-Backbone interact. energy: 0.471 local terms energy: -589.978847 where: bonds (distance) C4'-P energy: -114.184 bonds (distance) P-C4' energy: -118.021 flat angles C4'-P-C4' energy: -114.807 flat angles P-C4'-P energy: -72.350 tors. eta vs tors. theta energy: -170.616 Dist. restrs. and SS energy: 5.324 (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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1779.173691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.173691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.956804 (E_RNA) where: Base-Base interactions energy: -1222.965 where: short stacking energy: -499.392 Base-Backbone interact. energy: -1.112 local terms energy: -560.879808 where: bonds (distance) C4'-P energy: -102.393 bonds (distance) P-C4' energy: -100.956 flat angles C4'-P-C4' energy: -126.725 flat angles P-C4'-P energy: -73.143 tors. eta vs tors. theta energy: -157.663 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1639.398489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.398489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.609665 (E_RNA) where: Base-Base interactions energy: -1120.029 where: short stacking energy: -449.163 Base-Backbone interact. energy: -1.023 local terms energy: -522.557562 where: bonds (distance) C4'-P energy: -101.317 bonds (distance) P-C4' energy: -109.522 flat angles C4'-P-C4' energy: -108.812 flat angles P-C4'-P energy: -78.333 tors. eta vs tors. theta energy: -124.574 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1579.090463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.090463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.863955 (E_RNA) where: Base-Base interactions energy: -1114.803 where: short stacking energy: -472.241 Base-Backbone interact. energy: 3.362 local terms energy: -473.422724 where: bonds (distance) C4'-P energy: -65.382 bonds (distance) P-C4' energy: -101.968 flat angles C4'-P-C4' energy: -102.028 flat angles P-C4'-P energy: -62.464 tors. eta vs tors. theta energy: -141.581 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1579.795459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.795459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.734228 (E_RNA) where: Base-Base interactions energy: -1094.306 where: short stacking energy: -462.339 Base-Backbone interact. energy: 0.407 local terms energy: -489.834869 where: bonds (distance) C4'-P energy: -73.006 bonds (distance) P-C4' energy: -86.171 flat angles C4'-P-C4' energy: -120.112 flat angles P-C4'-P energy: -65.663 tors. eta vs tors. theta energy: -144.883 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2130.801387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.801387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.966479 (E_RNA) where: Base-Base interactions energy: -1453.802 where: short stacking energy: -596.286 Base-Backbone interact. energy: -1.835 local terms energy: -678.329929 where: bonds (distance) C4'-P energy: -124.597 bonds (distance) P-C4' energy: -127.912 flat angles C4'-P-C4' energy: -141.963 flat angles P-C4'-P energy: -112.092 tors. eta vs tors. theta energy: -171.765 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: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2131.165427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.165427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.267976 (E_RNA) where: Base-Base interactions energy: -1460.770 where: short stacking energy: -619.065 Base-Backbone interact. energy: -2.958 local terms energy: -669.539241 where: bonds (distance) C4'-P energy: -117.337 bonds (distance) P-C4' energy: -122.206 flat angles C4'-P-C4' energy: -144.889 flat angles P-C4'-P energy: -108.583 tors. eta vs tors. theta energy: -176.524 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2036.093404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.093404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.007310 (E_RNA) where: Base-Base interactions energy: -1421.935 where: short stacking energy: -585.408 Base-Backbone interact. energy: -3.408 local terms energy: -614.664234 where: bonds (distance) C4'-P energy: -91.622 bonds (distance) P-C4' energy: -118.099 flat angles C4'-P-C4' energy: -127.657 flat angles P-C4'-P energy: -92.820 tors. eta vs tors. theta energy: -184.466 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: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1956.039835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.039835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.576382 (E_RNA) where: Base-Base interactions energy: -1376.357 where: short stacking energy: -558.286 Base-Backbone interact. energy: -0.379 local terms energy: -581.840309 where: bonds (distance) C4'-P energy: -94.950 bonds (distance) P-C4' energy: -121.090 flat angles C4'-P-C4' energy: -116.021 flat angles P-C4'-P energy: -88.886 tors. eta vs tors. theta energy: -160.893 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1907.359694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.410127 (E_RNA) where: Base-Base interactions energy: -1305.213 where: short stacking energy: -525.189 Base-Backbone interact. energy: -0.272 local terms energy: -604.924811 where: bonds (distance) C4'-P energy: -98.919 bonds (distance) P-C4' energy: -114.584 flat angles C4'-P-C4' energy: -139.756 flat angles P-C4'-P energy: -87.218 tors. eta vs tors. theta energy: -164.448 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1823.267493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.267493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.817108 (E_RNA) where: Base-Base interactions energy: -1240.334 where: short stacking energy: -544.464 Base-Backbone interact. energy: -2.171 local terms energy: -584.312052 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -97.669 flat angles C4'-P-C4' energy: -132.254 flat angles P-C4'-P energy: -89.388 tors. eta vs tors. theta energy: -172.087 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: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1755.738558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.738558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.600818 (E_RNA) where: Base-Base interactions energy: -1190.071 where: short stacking energy: -499.527 Base-Backbone interact. energy: -1.076 local terms energy: -566.454190 where: bonds (distance) C4'-P energy: -104.804 bonds (distance) P-C4' energy: -111.041 flat angles C4'-P-C4' energy: -115.998 flat angles P-C4'-P energy: -82.323 tors. eta vs tors. theta energy: -152.288 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: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1702.932110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.932110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.757407 (E_RNA) where: Base-Base interactions energy: -1176.446 where: short stacking energy: -483.024 Base-Backbone interact. energy: -2.241 local terms energy: -528.070327 where: bonds (distance) C4'-P energy: -108.200 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -112.726 flat angles P-C4'-P energy: -69.301 tors. eta vs tors. theta energy: -148.780 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1553.171140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.171140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.799497 (E_RNA) where: Base-Base interactions energy: -1069.757 where: short stacking energy: -456.037 Base-Backbone interact. energy: -0.447 local terms energy: -486.595553 where: bonds (distance) C4'-P energy: -94.573 bonds (distance) P-C4' energy: -79.359 flat angles C4'-P-C4' energy: -126.084 flat angles P-C4'-P energy: -51.498 tors. eta vs tors. theta energy: -135.081 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: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1539.119561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.119561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.389465 (E_RNA) where: Base-Base interactions energy: -1042.536 where: short stacking energy: -430.717 Base-Backbone interact. energy: 0.139 local terms energy: -500.992805 where: bonds (distance) C4'-P energy: -102.082 bonds (distance) P-C4' energy: -120.236 flat angles C4'-P-C4' energy: -98.489 flat angles P-C4'-P energy: -46.733 tors. eta vs tors. theta energy: -133.452 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2144.522565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.522565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.803787 (E_RNA) where: Base-Base interactions energy: -1476.336 where: short stacking energy: -597.905 Base-Backbone interact. energy: -2.118 local terms energy: -670.349705 where: bonds (distance) C4'-P energy: -131.522 bonds (distance) P-C4' energy: -123.838 flat angles C4'-P-C4' energy: -133.037 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -189.084 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2166.988616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.988616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.635028 (E_RNA) where: Base-Base interactions energy: -1501.316 where: short stacking energy: -616.088 Base-Backbone interact. energy: -1.815 local terms energy: -668.503745 where: bonds (distance) C4'-P energy: -126.473 bonds (distance) P-C4' energy: -107.137 flat angles C4'-P-C4' energy: -145.494 flat angles P-C4'-P energy: -97.307 tors. eta vs tors. theta energy: -192.094 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: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2050.849605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.849605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.473390 (E_RNA) where: Base-Base interactions energy: -1438.149 where: short stacking energy: -586.507 Base-Backbone interact. energy: -4.948 local terms energy: -612.376209 where: bonds (distance) C4'-P energy: -108.320 bonds (distance) P-C4' energy: -129.167 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -81.743 tors. eta vs tors. theta energy: -178.470 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1949.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.870691 (E_RNA) where: Base-Base interactions energy: -1333.443 where: short stacking energy: -566.330 Base-Backbone interact. energy: -2.666 local terms energy: -616.761589 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -105.026 flat angles C4'-P-C4' energy: -137.919 flat angles P-C4'-P energy: -84.478 tors. eta vs tors. theta energy: -181.721 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1920.337604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.337604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.992381 (E_RNA) where: Base-Base interactions energy: -1350.352 where: short stacking energy: -553.086 Base-Backbone interact. energy: -3.725 local terms energy: -570.915345 where: bonds (distance) C4'-P energy: -100.826 bonds (distance) P-C4' energy: -101.519 flat angles C4'-P-C4' energy: -133.822 flat angles P-C4'-P energy: -76.955 tors. eta vs tors. theta energy: -157.794 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1804.890612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.890612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.385317 (E_RNA) where: Base-Base interactions energy: -1248.114 where: short stacking energy: -542.717 Base-Backbone interact. energy: -2.671 local terms energy: -557.600092 where: bonds (distance) C4'-P energy: -106.217 bonds (distance) P-C4' energy: -111.655 flat angles C4'-P-C4' energy: -116.264 flat angles P-C4'-P energy: -64.818 tors. eta vs tors. theta energy: -158.646 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1752.097404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.097404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.289082 (E_RNA) where: Base-Base interactions energy: -1212.455 where: short stacking energy: -501.840 Base-Backbone interact. energy: -2.321 local terms energy: -541.512855 where: bonds (distance) C4'-P energy: -91.920 bonds (distance) P-C4' energy: -96.719 flat angles C4'-P-C4' energy: -123.448 flat angles P-C4'-P energy: -78.214 tors. eta vs tors. theta energy: -151.211 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1666.994978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.994978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.448440 (E_RNA) where: Base-Base interactions energy: -1158.360 where: short stacking energy: -483.828 Base-Backbone interact. energy: -1.615 local terms energy: -513.473979 where: bonds (distance) C4'-P energy: -110.306 bonds (distance) P-C4' energy: -109.884 flat angles C4'-P-C4' energy: -120.779 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -127.085 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1613.199478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.199478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.829477 (E_RNA) where: Base-Base interactions energy: -1099.232 where: short stacking energy: -443.982 Base-Backbone interact. energy: -6.527 local terms energy: -512.070284 where: bonds (distance) C4'-P energy: -105.168 bonds (distance) P-C4' energy: -109.319 flat angles C4'-P-C4' energy: -114.843 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -118.286 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1494.652909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.652909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.231442 (E_RNA) where: Base-Base interactions energy: -1056.461 where: short stacking energy: -421.545 Base-Backbone interact. energy: 9.577 local terms energy: -451.347482 where: bonds (distance) C4'-P energy: -68.414 bonds (distance) P-C4' energy: -96.379 flat angles C4'-P-C4' energy: -109.675 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -106.169 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2183.992346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.992346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.630160 (E_RNA) where: Base-Base interactions energy: -1496.861 where: short stacking energy: -609.449 Base-Backbone interact. energy: -0.220 local terms energy: -689.549150 where: bonds (distance) C4'-P energy: -114.704 bonds (distance) P-C4' energy: -127.887 flat angles C4'-P-C4' energy: -146.670 flat angles P-C4'-P energy: -100.697 tors. eta vs tors. theta energy: -199.590 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: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2095.600416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.600416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.936404 (E_RNA) where: Base-Base interactions energy: -1435.445 where: short stacking energy: -592.395 Base-Backbone interact. energy: -2.161 local terms energy: -662.331044 where: bonds (distance) C4'-P energy: -121.754 bonds (distance) P-C4' energy: -124.857 flat angles C4'-P-C4' energy: -146.940 flat angles P-C4'-P energy: -85.165 tors. eta vs tors. theta energy: -183.615 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2044.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.202032 (E_RNA) where: Base-Base interactions energy: -1394.053 where: short stacking energy: -577.942 Base-Backbone interact. energy: -2.362 local terms energy: -651.787267 where: bonds (distance) C4'-P energy: -109.370 bonds (distance) P-C4' energy: -129.300 flat angles C4'-P-C4' energy: -133.572 flat angles P-C4'-P energy: -100.460 tors. eta vs tors. theta energy: -179.085 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: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1977.314307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.070921 (E_RNA) where: Base-Base interactions energy: -1368.303 where: short stacking energy: -555.719 Base-Backbone interact. energy: -1.636 local terms energy: -609.132385 where: bonds (distance) C4'-P energy: -118.303 bonds (distance) P-C4' energy: -119.104 flat angles C4'-P-C4' energy: -120.483 flat angles P-C4'-P energy: -86.472 tors. eta vs tors. theta energy: -164.771 Dist. restrs. and SS energy: 1.757 (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: 152 Temperature: 1.100000 Total energy: -1937.638838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.638838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.591907 (E_RNA) where: Base-Base interactions energy: -1331.978 where: short stacking energy: -567.060 Base-Backbone interact. energy: -2.879 local terms energy: -605.735312 where: bonds (distance) C4'-P energy: -112.104 bonds (distance) P-C4' energy: -109.227 flat angles C4'-P-C4' energy: -127.540 flat angles P-C4'-P energy: -74.681 tors. eta vs tors. theta energy: -182.184 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1794.118779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.118779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.667634 (E_RNA) where: Base-Base interactions energy: -1229.071 where: short stacking energy: -517.929 Base-Backbone interact. energy: 3.068 local terms energy: -571.664617 where: bonds (distance) C4'-P energy: -94.932 bonds (distance) P-C4' energy: -109.090 flat angles C4'-P-C4' energy: -129.269 flat angles P-C4'-P energy: -94.081 tors. eta vs tors. theta energy: -144.292 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1744.356360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.356360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.434657 (E_RNA) where: Base-Base interactions energy: -1224.985 where: short stacking energy: -535.648 Base-Backbone interact. energy: 2.069 local terms energy: -525.518643 where: bonds (distance) C4'-P energy: -73.641 bonds (distance) P-C4' energy: -98.759 flat angles C4'-P-C4' energy: -113.146 flat angles P-C4'-P energy: -78.830 tors. eta vs tors. theta energy: -161.143 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1660.786761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.786761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.658831 (E_RNA) where: Base-Base interactions energy: -1142.599 where: short stacking energy: -463.776 Base-Backbone interact. energy: -1.380 local terms energy: -519.679942 where: bonds (distance) C4'-P energy: -84.676 bonds (distance) P-C4' energy: -114.561 flat angles C4'-P-C4' energy: -112.171 flat angles P-C4'-P energy: -73.716 tors. eta vs tors. theta energy: -134.556 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: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1630.243675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.243675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.683445 (E_RNA) where: Base-Base interactions energy: -1082.566 where: short stacking energy: -411.423 Base-Backbone interact. energy: -0.132 local terms energy: -551.985439 where: bonds (distance) C4'-P energy: -106.014 bonds (distance) P-C4' energy: -109.654 flat angles C4'-P-C4' energy: -121.730 flat angles P-C4'-P energy: -75.884 tors. eta vs tors. theta energy: -138.703 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1592.969088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.969088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.017633 (E_RNA) where: Base-Base interactions energy: -1105.369 where: short stacking energy: -463.417 Base-Backbone interact. energy: -2.723 local terms energy: -488.925853 where: bonds (distance) C4'-P energy: -88.306 bonds (distance) P-C4' energy: -95.103 flat angles C4'-P-C4' energy: -102.734 flat angles P-C4'-P energy: -71.793 tors. eta vs tors. theta energy: -130.989 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2226.867253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.867253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.287956 (E_RNA) where: Base-Base interactions energy: -1538.018 where: short stacking energy: -629.738 Base-Backbone interact. energy: -4.165 local terms energy: -689.104993 where: bonds (distance) C4'-P energy: -113.883 bonds (distance) P-C4' energy: -128.859 flat angles C4'-P-C4' energy: -147.794 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -198.835 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2090.216186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.216186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.848877 (E_RNA) where: Base-Base interactions energy: -1445.883 where: short stacking energy: -620.516 Base-Backbone interact. energy: -3.845 local terms energy: -644.121404 where: bonds (distance) C4'-P energy: -121.545 bonds (distance) P-C4' energy: -111.974 flat angles C4'-P-C4' energy: -136.631 flat angles P-C4'-P energy: -86.100 tors. eta vs tors. theta energy: -187.871 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2033.072681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.072681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.093618 (E_RNA) where: Base-Base interactions energy: -1414.751 where: short stacking energy: -580.211 Base-Backbone interact. energy: -4.130 local terms energy: -622.213220 where: bonds (distance) C4'-P energy: -120.203 bonds (distance) P-C4' energy: -92.622 flat angles C4'-P-C4' energy: -140.038 flat angles P-C4'-P energy: -92.324 tors. eta vs tors. theta energy: -177.027 Dist. restrs. and SS energy: 8.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1955.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.068013 (E_RNA) where: Base-Base interactions energy: -1366.657 where: short stacking energy: -562.268 Base-Backbone interact. energy: 1.726 local terms energy: -594.136685 where: bonds (distance) C4'-P energy: -114.034 bonds (distance) P-C4' energy: -104.845 flat angles C4'-P-C4' energy: -124.279 flat angles P-C4'-P energy: -83.115 tors. eta vs tors. theta energy: -167.864 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1960.277597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.277597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.565553 (E_RNA) where: Base-Base interactions energy: -1343.784 where: short stacking energy: -563.338 Base-Backbone interact. energy: -3.698 local terms energy: -615.083103 where: bonds (distance) C4'-P energy: -105.194 bonds (distance) P-C4' energy: -109.553 flat angles C4'-P-C4' energy: -128.667 flat angles P-C4'-P energy: -88.167 tors. eta vs tors. theta energy: -183.502 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1770.663905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.663905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.902110 (E_RNA) where: Base-Base interactions energy: -1201.079 where: short stacking energy: -525.747 Base-Backbone interact. energy: -1.947 local terms energy: -571.876875 where: bonds (distance) C4'-P energy: -94.435 bonds (distance) P-C4' energy: -115.369 flat angles C4'-P-C4' energy: -131.237 flat angles P-C4'-P energy: -74.539 tors. eta vs tors. theta energy: -156.297 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1794.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.493230 (E_RNA) where: Base-Base interactions energy: -1212.018 where: short stacking energy: -491.069 Base-Backbone interact. energy: -2.878 local terms energy: -584.596990 where: bonds (distance) C4'-P energy: -115.698 bonds (distance) P-C4' energy: -115.796 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -83.762 tors. eta vs tors. theta energy: -143.735 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1645.228806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.228806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.301047 (E_RNA) where: Base-Base interactions energy: -1118.773 where: short stacking energy: -479.143 Base-Backbone interact. energy: -2.672 local terms energy: -525.856318 where: bonds (distance) C4'-P energy: -102.896 bonds (distance) P-C4' energy: -95.877 flat angles C4'-P-C4' energy: -109.947 flat angles P-C4'-P energy: -80.504 tors. eta vs tors. theta energy: -136.632 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1565.493225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.493225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.547598 (E_RNA) where: Base-Base interactions energy: -1086.440 where: short stacking energy: -470.390 Base-Backbone interact. energy: -2.476 local terms energy: -479.630734 where: bonds (distance) C4'-P energy: -86.218 bonds (distance) P-C4' energy: -94.983 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -60.199 tors. eta vs tors. theta energy: -132.916 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: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1583.899318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.899318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.201828 (E_RNA) where: Base-Base interactions energy: -1106.644 where: short stacking energy: -456.814 Base-Backbone interact. energy: -2.720 local terms energy: -485.837873 where: bonds (distance) C4'-P energy: -93.378 bonds (distance) P-C4' energy: -80.949 flat angles C4'-P-C4' energy: -110.731 flat angles P-C4'-P energy: -69.317 tors. eta vs tors. theta energy: -131.462 Dist. restrs. and SS energy: 11.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2176.800863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.800863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.120373 (E_RNA) where: Base-Base interactions energy: -1511.869 where: short stacking energy: -643.054 Base-Backbone interact. energy: 0.095 local terms energy: -669.346269 where: bonds (distance) C4'-P energy: -126.830 bonds (distance) P-C4' energy: -119.269 flat angles C4'-P-C4' energy: -145.856 flat angles P-C4'-P energy: -87.090 tors. eta vs tors. theta energy: -190.302 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: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2157.437925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.440153 (E_RNA) where: Base-Base interactions energy: -1505.098 where: short stacking energy: -584.099 Base-Backbone interact. energy: -6.265 local terms energy: -652.077126 where: bonds (distance) C4'-P energy: -114.053 bonds (distance) P-C4' energy: -136.313 flat angles C4'-P-C4' energy: -131.745 flat angles P-C4'-P energy: -100.167 tors. eta vs tors. theta energy: -169.799 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2042.565607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.565607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.139047 (E_RNA) where: Base-Base interactions energy: -1421.319 where: short stacking energy: -594.065 Base-Backbone interact. energy: -4.252 local terms energy: -621.567943 where: bonds (distance) C4'-P energy: -115.301 bonds (distance) P-C4' energy: -114.133 flat angles C4'-P-C4' energy: -123.139 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -186.071 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1942.814519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.814519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.693108 (E_RNA) where: Base-Base interactions energy: -1341.723 where: short stacking energy: -563.063 Base-Backbone interact. energy: -0.066 local terms energy: -604.903870 where: bonds (distance) C4'-P energy: -102.174 bonds (distance) P-C4' energy: -122.433 flat angles C4'-P-C4' energy: -119.536 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -169.219 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1911.094995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.094995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.275900 (E_RNA) where: Base-Base interactions energy: -1321.453 where: short stacking energy: -579.072 Base-Backbone interact. energy: 0.718 local terms energy: -592.540964 where: bonds (distance) C4'-P energy: -104.845 bonds (distance) P-C4' energy: -102.286 flat angles C4'-P-C4' energy: -128.143 flat angles P-C4'-P energy: -82.524 tors. eta vs tors. theta energy: -174.744 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: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1848.116472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.116472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.713159 (E_RNA) where: Base-Base interactions energy: -1243.849 where: short stacking energy: -524.072 Base-Backbone interact. energy: -4.042 local terms energy: -602.821655 where: bonds (distance) C4'-P energy: -106.480 bonds (distance) P-C4' energy: -118.235 flat angles C4'-P-C4' energy: -128.643 flat angles P-C4'-P energy: -82.606 tors. eta vs tors. theta energy: -166.859 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1801.522589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.522589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.782136 (E_RNA) where: Base-Base interactions energy: -1281.202 where: short stacking energy: -525.089 Base-Backbone interact. energy: -2.062 local terms energy: -523.517702 where: bonds (distance) C4'-P energy: -107.666 bonds (distance) P-C4' energy: -79.711 flat angles C4'-P-C4' energy: -114.347 flat angles P-C4'-P energy: -73.108 tors. eta vs tors. theta energy: -148.686 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1654.869666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.869666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.019014 (E_RNA) where: Base-Base interactions energy: -1165.427 where: short stacking energy: -478.747 Base-Backbone interact. energy: 1.235 local terms energy: -493.826800 where: bonds (distance) C4'-P energy: -90.242 bonds (distance) P-C4' energy: -85.275 flat angles C4'-P-C4' energy: -100.239 flat angles P-C4'-P energy: -74.880 tors. eta vs tors. theta energy: -143.191 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1599.579236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.579236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.019457 (E_RNA) where: Base-Base interactions energy: -1097.591 where: short stacking energy: -443.479 Base-Backbone interact. energy: -3.901 local terms energy: -502.527349 where: bonds (distance) C4'-P energy: -94.714 bonds (distance) P-C4' energy: -93.720 flat angles C4'-P-C4' energy: -109.561 flat angles P-C4'-P energy: -61.667 tors. eta vs tors. theta energy: -142.865 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1514.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.060319 (E_RNA) where: Base-Base interactions energy: -1056.342 where: short stacking energy: -404.385 Base-Backbone interact. energy: -3.814 local terms energy: -461.905027 where: bonds (distance) C4'-P energy: -86.990 bonds (distance) P-C4' energy: -89.263 flat angles C4'-P-C4' energy: -107.958 flat angles P-C4'-P energy: -67.762 tors. eta vs tors. theta energy: -109.931 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2196.441869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.441869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.556870 (E_RNA) where: Base-Base interactions energy: -1511.314 where: short stacking energy: -620.009 Base-Backbone interact. energy: -3.282 local terms energy: -684.960772 where: bonds (distance) C4'-P energy: -114.949 bonds (distance) P-C4' energy: -134.904 flat angles C4'-P-C4' energy: -139.033 flat angles P-C4'-P energy: -105.292 tors. eta vs tors. theta energy: -190.783 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2156.324091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.324091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.683043 (E_RNA) where: Base-Base interactions energy: -1514.216 where: short stacking energy: -597.444 Base-Backbone interact. energy: -2.505 local terms energy: -644.962409 where: bonds (distance) C4'-P energy: -107.003 bonds (distance) P-C4' energy: -122.863 flat angles C4'-P-C4' energy: -138.308 flat angles P-C4'-P energy: -97.991 tors. eta vs tors. theta energy: -178.797 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2043.301721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.301721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.875925 (E_RNA) where: Base-Base interactions energy: -1394.269 where: short stacking energy: -583.340 Base-Backbone interact. energy: 3.049 local terms energy: -658.655206 where: bonds (distance) C4'-P energy: -113.463 bonds (distance) P-C4' energy: -130.613 flat angles C4'-P-C4' energy: -145.149 flat angles P-C4'-P energy: -80.798 tors. eta vs tors. theta energy: -188.632 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1945.729931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.729931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.171225 (E_RNA) where: Base-Base interactions energy: -1331.670 where: short stacking energy: -553.999 Base-Backbone interact. energy: -1.223 local terms energy: -616.278569 where: bonds (distance) C4'-P energy: -113.251 bonds (distance) P-C4' energy: -107.919 flat angles C4'-P-C4' energy: -136.281 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -166.959 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1886.977946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.977946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.661031 (E_RNA) where: Base-Base interactions energy: -1278.747 where: short stacking energy: -528.549 Base-Backbone interact. energy: -5.079 local terms energy: -605.835241 where: bonds (distance) C4'-P energy: -108.946 bonds (distance) P-C4' energy: -123.466 flat angles C4'-P-C4' energy: -131.453 flat angles P-C4'-P energy: -76.620 tors. eta vs tors. theta energy: -165.351 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: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1842.975526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.975526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.660464 (E_RNA) where: Base-Base interactions energy: -1247.752 where: short stacking energy: -525.262 Base-Backbone interact. energy: 1.495 local terms energy: -603.403606 where: bonds (distance) C4'-P energy: -106.681 bonds (distance) P-C4' energy: -116.876 flat angles C4'-P-C4' energy: -132.948 flat angles P-C4'-P energy: -78.268 tors. eta vs tors. theta energy: -168.631 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: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1814.449744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.449744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.610572 (E_RNA) where: Base-Base interactions energy: -1229.231 where: short stacking energy: -512.015 Base-Backbone interact. energy: -1.844 local terms energy: -586.535416 where: bonds (distance) C4'-P energy: -123.050 bonds (distance) P-C4' energy: -121.426 flat angles C4'-P-C4' energy: -117.365 flat angles P-C4'-P energy: -67.352 tors. eta vs tors. theta energy: -157.343 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1689.565146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.565146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.339933 (E_RNA) where: Base-Base interactions energy: -1169.807 where: short stacking energy: -468.761 Base-Backbone interact. energy: -0.006 local terms energy: -529.526839 where: bonds (distance) C4'-P energy: -96.397 bonds (distance) P-C4' energy: -105.193 flat angles C4'-P-C4' energy: -108.245 flat angles P-C4'-P energy: -81.348 tors. eta vs tors. theta energy: -138.344 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1564.779114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.779114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.208298 (E_RNA) where: Base-Base interactions energy: -1092.529 where: short stacking energy: -449.681 Base-Backbone interact. energy: 4.719 local terms energy: -479.398168 where: bonds (distance) C4'-P energy: -79.958 bonds (distance) P-C4' energy: -94.732 flat angles C4'-P-C4' energy: -113.230 flat angles P-C4'-P energy: -54.054 tors. eta vs tors. theta energy: -137.425 Dist. restrs. and SS energy: 2.429 (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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1471.917433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.917433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.900898 (E_RNA) where: Base-Base interactions energy: -1017.505 where: short stacking energy: -409.886 Base-Backbone interact. energy: -2.289 local terms energy: -466.106984 where: bonds (distance) C4'-P energy: -94.657 bonds (distance) P-C4' energy: -94.031 flat angles C4'-P-C4' energy: -104.850 flat angles P-C4'-P energy: -53.451 tors. eta vs tors. theta energy: -119.119 Dist. restrs. and SS energy: 13.983 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2189.476542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.476542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.361035 (E_RNA) where: Base-Base interactions energy: -1513.624 where: short stacking energy: -607.891 Base-Backbone interact. energy: -3.220 local terms energy: -675.517196 where: bonds (distance) C4'-P energy: -123.169 bonds (distance) P-C4' energy: -129.604 flat angles C4'-P-C4' energy: -141.397 flat angles P-C4'-P energy: -96.366 tors. eta vs tors. theta energy: -184.981 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: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2097.710748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.710748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.865106 (E_RNA) where: Base-Base interactions energy: -1441.377 where: short stacking energy: -612.964 Base-Backbone interact. energy: -3.672 local terms energy: -655.815567 where: bonds (distance) C4'-P energy: -126.405 bonds (distance) P-C4' energy: -112.907 flat angles C4'-P-C4' energy: -137.080 flat angles P-C4'-P energy: -89.363 tors. eta vs tors. theta energy: -190.060 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2073.994630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.994630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.975397 (E_RNA) where: Base-Base interactions energy: -1418.151 where: short stacking energy: -600.108 Base-Backbone interact. energy: 1.372 local terms energy: -659.196780 where: bonds (distance) C4'-P energy: -134.630 bonds (distance) P-C4' energy: -112.147 flat angles C4'-P-C4' energy: -130.380 flat angles P-C4'-P energy: -88.616 tors. eta vs tors. theta energy: -193.424 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1966.188284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.188284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.855516 (E_RNA) where: Base-Base interactions energy: -1342.778 where: short stacking energy: -556.735 Base-Backbone interact. energy: -3.873 local terms energy: -622.204124 where: bonds (distance) C4'-P energy: -115.709 bonds (distance) P-C4' energy: -125.354 flat angles C4'-P-C4' energy: -128.139 flat angles P-C4'-P energy: -72.055 tors. eta vs tors. theta energy: -180.948 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1871.517724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.517724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.703277 (E_RNA) where: Base-Base interactions energy: -1281.749 where: short stacking energy: -564.251 Base-Backbone interact. energy: -2.094 local terms energy: -589.860204 where: bonds (distance) C4'-P energy: -103.586 bonds (distance) P-C4' energy: -104.213 flat angles C4'-P-C4' energy: -141.647 flat angles P-C4'-P energy: -70.646 tors. eta vs tors. theta energy: -169.768 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1844.559882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.559882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.897835 (E_RNA) where: Base-Base interactions energy: -1291.587 where: short stacking energy: -527.798 Base-Backbone interact. energy: 2.473 local terms energy: -559.783208 where: bonds (distance) C4'-P energy: -95.319 bonds (distance) P-C4' energy: -104.395 flat angles C4'-P-C4' energy: -132.192 flat angles P-C4'-P energy: -73.032 tors. eta vs tors. theta energy: -154.845 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: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1776.303782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.303782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.968508 (E_RNA) where: Base-Base interactions energy: -1213.557 where: short stacking energy: -515.549 Base-Backbone interact. energy: -2.466 local terms energy: -562.946362 where: bonds (distance) C4'-P energy: -102.051 bonds (distance) P-C4' energy: -105.652 flat angles C4'-P-C4' energy: -123.491 flat angles P-C4'-P energy: -78.337 tors. eta vs tors. theta energy: -153.415 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1667.146740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.146740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.553710 (E_RNA) where: Base-Base interactions energy: -1146.027 where: short stacking energy: -482.650 Base-Backbone interact. energy: -4.739 local terms energy: -521.787919 where: bonds (distance) C4'-P energy: -89.278 bonds (distance) P-C4' energy: -104.411 flat angles C4'-P-C4' energy: -110.388 flat angles P-C4'-P energy: -73.519 tors. eta vs tors. theta energy: -144.192 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1576.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.599282 (E_RNA) where: Base-Base interactions energy: -1104.525 where: short stacking energy: -435.520 Base-Backbone interact. energy: 4.346 local terms energy: -485.421236 where: bonds (distance) C4'-P energy: -89.910 bonds (distance) P-C4' energy: -88.421 flat angles C4'-P-C4' energy: -102.226 flat angles P-C4'-P energy: -70.587 tors. eta vs tors. theta energy: -134.278 Dist. restrs. and SS energy: 9.442 (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: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1535.925348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.388692 (E_RNA) where: Base-Base interactions energy: -1035.797 where: short stacking energy: -410.750 Base-Backbone interact. energy: 3.220 local terms energy: -508.811678 where: bonds (distance) C4'-P energy: -101.816 bonds (distance) P-C4' energy: -118.331 flat angles C4'-P-C4' energy: -111.054 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -118.834 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2192.614874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.884106 (E_RNA) where: Base-Base interactions energy: -1502.943 where: short stacking energy: -611.865 Base-Backbone interact. energy: -2.090 local terms energy: -688.850599 where: bonds (distance) C4'-P energy: -121.424 bonds (distance) P-C4' energy: -125.475 flat angles C4'-P-C4' energy: -150.844 flat angles P-C4'-P energy: -94.576 tors. eta vs tors. theta energy: -196.532 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2088.653795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.653795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.466486 (E_RNA) where: Base-Base interactions energy: -1425.091 where: short stacking energy: -589.086 Base-Backbone interact. energy: -5.529 local terms energy: -661.846292 where: bonds (distance) C4'-P energy: -119.169 bonds (distance) P-C4' energy: -129.314 flat angles C4'-P-C4' energy: -134.456 flat angles P-C4'-P energy: -96.321 tors. eta vs tors. theta energy: -182.586 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: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2099.538390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.538390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.082457 (E_RNA) where: Base-Base interactions energy: -1429.622 where: short stacking energy: -600.925 Base-Backbone interact. energy: -0.637 local terms energy: -670.823985 where: bonds (distance) C4'-P energy: -116.963 bonds (distance) P-C4' energy: -130.053 flat angles C4'-P-C4' energy: -133.700 flat angles P-C4'-P energy: -93.184 tors. eta vs tors. theta energy: -196.925 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1965.733579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.733579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.700528 (E_RNA) where: Base-Base interactions energy: -1371.227 where: short stacking energy: -549.444 Base-Backbone interact. energy: -3.970 local terms energy: -593.504256 where: bonds (distance) C4'-P energy: -103.939 bonds (distance) P-C4' energy: -114.678 flat angles C4'-P-C4' energy: -127.510 flat angles P-C4'-P energy: -84.205 tors. eta vs tors. theta energy: -163.174 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1863.910384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.910384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.986633 (E_RNA) where: Base-Base interactions energy: -1318.218 where: short stacking energy: -532.106 Base-Backbone interact. energy: -4.485 local terms energy: -543.283944 where: bonds (distance) C4'-P energy: -103.621 bonds (distance) P-C4' energy: -104.314 flat angles C4'-P-C4' energy: -115.781 flat angles P-C4'-P energy: -70.339 tors. eta vs tors. theta energy: -149.229 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1875.288767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.288767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.040256 (E_RNA) where: Base-Base interactions energy: -1297.034 where: short stacking energy: -542.425 Base-Backbone interact. energy: -1.861 local terms energy: -579.145812 where: bonds (distance) C4'-P energy: -96.445 bonds (distance) P-C4' energy: -112.597 flat angles C4'-P-C4' energy: -117.655 flat angles P-C4'-P energy: -84.361 tors. eta vs tors. theta energy: -168.088 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1723.234919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.234919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.316444 (E_RNA) where: Base-Base interactions energy: -1182.416 where: short stacking energy: -501.080 Base-Backbone interact. energy: -2.003 local terms energy: -540.897272 where: bonds (distance) C4'-P energy: -98.121 bonds (distance) P-C4' energy: -105.909 flat angles C4'-P-C4' energy: -109.659 flat angles P-C4'-P energy: -83.688 tors. eta vs tors. theta energy: -143.520 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1665.448052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.448052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.694323 (E_RNA) where: Base-Base interactions energy: -1156.319 where: short stacking energy: -479.221 Base-Backbone interact. energy: 1.055 local terms energy: -515.430287 where: bonds (distance) C4'-P energy: -102.907 bonds (distance) P-C4' energy: -76.994 flat angles C4'-P-C4' energy: -116.764 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -149.487 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1551.242776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.242776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.028761 (E_RNA) where: Base-Base interactions energy: -1073.990 where: short stacking energy: -449.634 Base-Backbone interact. energy: -1.283 local terms energy: -489.754961 where: bonds (distance) C4'-P energy: -100.979 bonds (distance) P-C4' energy: -100.852 flat angles C4'-P-C4' energy: -116.453 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -116.875 Dist. restrs. and SS energy: 13.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1551.524008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.524008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.734758 (E_RNA) where: Base-Base interactions energy: -1072.150 where: short stacking energy: -458.210 Base-Backbone interact. energy: -2.045 local terms energy: -480.539316 where: bonds (distance) C4'-P energy: -92.735 bonds (distance) P-C4' energy: -79.565 flat angles C4'-P-C4' energy: -111.890 flat angles P-C4'-P energy: -61.245 tors. eta vs tors. theta energy: -135.105 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2188.774703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.774703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.602489 (E_RNA) where: Base-Base interactions energy: -1513.142 where: short stacking energy: -608.016 Base-Backbone interact. energy: -3.999 local terms energy: -673.461501 where: bonds (distance) C4'-P energy: -119.641 bonds (distance) P-C4' energy: -129.551 flat angles C4'-P-C4' energy: -144.725 flat angles P-C4'-P energy: -89.378 tors. eta vs tors. theta energy: -190.167 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2073.036276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.036276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.646163 (E_RNA) where: Base-Base interactions energy: -1417.321 where: short stacking energy: -595.438 Base-Backbone interact. energy: -3.687 local terms energy: -654.638383 where: bonds (distance) C4'-P energy: -118.949 bonds (distance) P-C4' energy: -116.945 flat angles C4'-P-C4' energy: -141.579 flat angles P-C4'-P energy: -86.668 tors. eta vs tors. theta energy: -190.497 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: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2084.816234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.816234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.188066 (E_RNA) where: Base-Base interactions energy: -1453.648 where: short stacking energy: -602.338 Base-Backbone interact. energy: -0.502 local terms energy: -633.038176 where: bonds (distance) C4'-P energy: -123.587 bonds (distance) P-C4' energy: -116.316 flat angles C4'-P-C4' energy: -128.923 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -181.858 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1948.658396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.658396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.695523 (E_RNA) where: Base-Base interactions energy: -1339.403 where: short stacking energy: -546.371 Base-Backbone interact. energy: -3.155 local terms energy: -610.137306 where: bonds (distance) C4'-P energy: -119.710 bonds (distance) P-C4' energy: -114.468 flat angles C4'-P-C4' energy: -114.270 flat angles P-C4'-P energy: -80.526 tors. eta vs tors. theta energy: -181.163 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1896.246746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.246746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.418328 (E_RNA) where: Base-Base interactions energy: -1312.923 where: short stacking energy: -555.918 Base-Backbone interact. energy: 0.382 local terms energy: -585.877408 where: bonds (distance) C4'-P energy: -105.470 bonds (distance) P-C4' energy: -99.879 flat angles C4'-P-C4' energy: -144.871 flat angles P-C4'-P energy: -69.633 tors. eta vs tors. theta energy: -166.025 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1876.560029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.560029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.196265 (E_RNA) where: Base-Base interactions energy: -1304.038 where: short stacking energy: -538.397 Base-Backbone interact. energy: -4.419 local terms energy: -571.739265 where: bonds (distance) C4'-P energy: -102.931 bonds (distance) P-C4' energy: -104.154 flat angles C4'-P-C4' energy: -124.322 flat angles P-C4'-P energy: -70.890 tors. eta vs tors. theta energy: -169.443 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1767.159436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.159436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.858569 (E_RNA) where: Base-Base interactions energy: -1201.667 where: short stacking energy: -513.760 Base-Backbone interact. energy: -2.687 local terms energy: -567.504494 where: bonds (distance) C4'-P energy: -103.511 bonds (distance) P-C4' energy: -110.391 flat angles C4'-P-C4' energy: -117.425 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -166.135 Dist. restrs. and SS energy: 4.699 (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: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1629.925140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.925140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.463857 (E_RNA) where: Base-Base interactions energy: -1113.263 where: short stacking energy: -475.085 Base-Backbone interact. energy: -2.802 local terms energy: -517.399448 where: bonds (distance) C4'-P energy: -99.922 bonds (distance) P-C4' energy: -99.932 flat angles C4'-P-C4' energy: -109.578 flat angles P-C4'-P energy: -68.830 tors. eta vs tors. theta energy: -139.137 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1555.393198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.393198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.577962 (E_RNA) where: Base-Base interactions energy: -1062.340 where: short stacking energy: -426.984 Base-Backbone interact. energy: -1.486 local terms energy: -495.751857 where: bonds (distance) C4'-P energy: -86.075 bonds (distance) P-C4' energy: -109.562 flat angles C4'-P-C4' energy: -102.655 flat angles P-C4'-P energy: -75.633 tors. eta vs tors. theta energy: -121.828 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: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1513.261057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.261057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.405946 (E_RNA) where: Base-Base interactions energy: -1020.419 where: short stacking energy: -406.079 Base-Backbone interact. energy: -1.157 local terms energy: -496.829568 where: bonds (distance) C4'-P energy: -103.565 bonds (distance) P-C4' energy: -105.346 flat angles C4'-P-C4' energy: -87.845 flat angles P-C4'-P energy: -82.005 tors. eta vs tors. theta energy: -118.069 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2180.835054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.835054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.122352 (E_RNA) where: Base-Base interactions energy: -1514.636 where: short stacking energy: -614.758 Base-Backbone interact. energy: -3.379 local terms energy: -666.106738 where: bonds (distance) C4'-P energy: -129.466 bonds (distance) P-C4' energy: -121.427 flat angles C4'-P-C4' energy: -138.524 flat angles P-C4'-P energy: -89.048 tors. eta vs tors. theta energy: -187.641 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: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2173.421211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.421211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.940472 (E_RNA) where: Base-Base interactions energy: -1500.796 where: short stacking energy: -615.194 Base-Backbone interact. energy: -1.468 local terms energy: -672.676127 where: bonds (distance) C4'-P energy: -131.453 bonds (distance) P-C4' energy: -124.431 flat angles C4'-P-C4' energy: -141.707 flat angles P-C4'-P energy: -83.563 tors. eta vs tors. theta energy: -191.522 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2009.863582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.863582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.097028 (E_RNA) where: Base-Base interactions energy: -1376.146 where: short stacking energy: -569.118 Base-Backbone interact. energy: -2.341 local terms energy: -635.609886 where: bonds (distance) C4'-P energy: -118.178 bonds (distance) P-C4' energy: -114.538 flat angles C4'-P-C4' energy: -141.019 flat angles P-C4'-P energy: -86.198 tors. eta vs tors. theta energy: -175.677 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: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1959.152620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.152620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.772556 (E_RNA) where: Base-Base interactions energy: -1340.826 where: short stacking energy: -562.758 Base-Backbone interact. energy: -0.087 local terms energy: -623.858956 where: bonds (distance) C4'-P energy: -111.967 bonds (distance) P-C4' energy: -115.508 flat angles C4'-P-C4' energy: -132.462 flat angles P-C4'-P energy: -88.819 tors. eta vs tors. theta energy: -175.103 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1874.585956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.585956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.177416 (E_RNA) where: Base-Base interactions energy: -1284.371 where: short stacking energy: -556.332 Base-Backbone interact. energy: -2.814 local terms energy: -589.992448 where: bonds (distance) C4'-P energy: -95.091 bonds (distance) P-C4' energy: -113.817 flat angles C4'-P-C4' energy: -128.893 flat angles P-C4'-P energy: -89.915 tors. eta vs tors. theta energy: -162.276 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: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1770.054389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.054389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.643829 (E_RNA) where: Base-Base interactions energy: -1187.306 where: short stacking energy: -492.467 Base-Backbone interact. energy: -0.602 local terms energy: -584.735834 where: bonds (distance) C4'-P energy: -103.002 bonds (distance) P-C4' energy: -117.070 flat angles C4'-P-C4' energy: -124.453 flat angles P-C4'-P energy: -80.041 tors. eta vs tors. theta energy: -160.171 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: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1763.969980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.969980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.212333 (E_RNA) where: Base-Base interactions energy: -1204.556 where: short stacking energy: -489.668 Base-Backbone interact. energy: -0.085 local terms energy: -561.571668 where: bonds (distance) C4'-P energy: -109.956 bonds (distance) P-C4' energy: -93.624 flat angles C4'-P-C4' energy: -115.779 flat angles P-C4'-P energy: -85.503 tors. eta vs tors. theta energy: -156.710 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1646.865849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.865849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.865349 (E_RNA) where: Base-Base interactions energy: -1127.268 where: short stacking energy: -450.990 Base-Backbone interact. energy: -2.083 local terms energy: -523.514608 where: bonds (distance) C4'-P energy: -96.622 bonds (distance) P-C4' energy: -111.612 flat angles C4'-P-C4' energy: -109.714 flat angles P-C4'-P energy: -68.040 tors. eta vs tors. theta energy: -137.526 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1596.773420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.773420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.585082 (E_RNA) where: Base-Base interactions energy: -1110.331 where: short stacking energy: -437.732 Base-Backbone interact. energy: -3.201 local terms energy: -489.053013 where: bonds (distance) C4'-P energy: -74.118 bonds (distance) P-C4' energy: -98.433 flat angles C4'-P-C4' energy: -112.799 flat angles P-C4'-P energy: -68.090 tors. eta vs tors. theta energy: -135.612 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: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1502.917547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.917547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.948705 (E_RNA) where: Base-Base interactions energy: -1012.783 where: short stacking energy: -429.535 Base-Backbone interact. energy: -0.042 local terms energy: -495.123724 where: bonds (distance) C4'-P energy: -100.524 bonds (distance) P-C4' energy: -97.616 flat angles C4'-P-C4' energy: -98.590 flat angles P-C4'-P energy: -65.049 tors. eta vs tors. theta energy: -133.345 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2196.830244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.830244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.061641 (E_RNA) where: Base-Base interactions energy: -1524.159 where: short stacking energy: -625.935 Base-Backbone interact. energy: -2.352 local terms energy: -673.551098 where: bonds (distance) C4'-P energy: -115.750 bonds (distance) P-C4' energy: -121.808 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -191.562 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2152.986055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.986055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.216414 (E_RNA) where: Base-Base interactions energy: -1466.008 where: short stacking energy: -613.939 Base-Backbone interact. energy: -1.612 local terms energy: -688.596613 where: bonds (distance) C4'-P energy: -119.310 bonds (distance) P-C4' energy: -124.985 flat angles C4'-P-C4' energy: -148.835 flat angles P-C4'-P energy: -98.200 tors. eta vs tors. theta energy: -197.266 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2040.519264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.519264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.935696 (E_RNA) where: Base-Base interactions energy: -1384.594 where: short stacking energy: -587.255 Base-Backbone interact. energy: -0.679 local terms energy: -658.663230 where: bonds (distance) C4'-P energy: -111.508 bonds (distance) P-C4' energy: -122.718 flat angles C4'-P-C4' energy: -144.539 flat angles P-C4'-P energy: -97.192 tors. eta vs tors. theta energy: -182.707 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1963.833650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.833650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.706133 (E_RNA) where: Base-Base interactions energy: -1349.035 where: short stacking energy: -557.508 Base-Backbone interact. energy: -2.405 local terms energy: -615.265813 where: bonds (distance) C4'-P energy: -116.173 bonds (distance) P-C4' energy: -114.571 flat angles C4'-P-C4' energy: -129.083 flat angles P-C4'-P energy: -93.421 tors. eta vs tors. theta energy: -162.018 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1870.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.492488 (E_RNA) where: Base-Base interactions energy: -1297.021 where: short stacking energy: -539.977 Base-Backbone interact. energy: -1.572 local terms energy: -573.899195 where: bonds (distance) C4'-P energy: -97.094 bonds (distance) P-C4' energy: -121.301 flat angles C4'-P-C4' energy: -118.854 flat angles P-C4'-P energy: -78.586 tors. eta vs tors. theta energy: -158.064 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1786.178460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.178460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.452199 (E_RNA) where: Base-Base interactions energy: -1220.899 where: short stacking energy: -482.916 Base-Backbone interact. energy: 0.690 local terms energy: -569.243463 where: bonds (distance) C4'-P energy: -107.672 bonds (distance) P-C4' energy: -103.753 flat angles C4'-P-C4' energy: -127.263 flat angles P-C4'-P energy: -78.834 tors. eta vs tors. theta energy: -151.721 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: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1742.794195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.794195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.840093 (E_RNA) where: Base-Base interactions energy: -1231.030 where: short stacking energy: -507.102 Base-Backbone interact. energy: -3.623 local terms energy: -511.186413 where: bonds (distance) C4'-P energy: -99.225 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -120.552 flat angles P-C4'-P energy: -71.030 tors. eta vs tors. theta energy: -143.269 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1658.160437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.160437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.759331 (E_RNA) where: Base-Base interactions energy: -1129.873 where: short stacking energy: -474.881 Base-Backbone interact. energy: 0.687 local terms energy: -532.573704 where: bonds (distance) C4'-P energy: -81.508 bonds (distance) P-C4' energy: -104.050 flat angles C4'-P-C4' energy: -125.505 flat angles P-C4'-P energy: -76.908 tors. eta vs tors. theta energy: -144.603 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1593.586685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.586685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.146433 (E_RNA) where: Base-Base interactions energy: -1107.269 where: short stacking energy: -437.959 Base-Backbone interact. energy: 0.460 local terms energy: -498.336900 where: bonds (distance) C4'-P energy: -89.756 bonds (distance) P-C4' energy: -76.126 flat angles C4'-P-C4' energy: -122.821 flat angles P-C4'-P energy: -77.144 tors. eta vs tors. theta energy: -132.490 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1503.176803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.176803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.535274 (E_RNA) where: Base-Base interactions energy: -1012.034 where: short stacking energy: -410.123 Base-Backbone interact. energy: -0.107 local terms energy: -497.394622 where: bonds (distance) C4'-P energy: -98.894 bonds (distance) P-C4' energy: -97.498 flat angles C4'-P-C4' energy: -113.285 flat angles P-C4'-P energy: -72.087 tors. eta vs tors. theta energy: -115.632 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2214.243035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.243035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.464077 (E_RNA) where: Base-Base interactions energy: -1518.791 where: short stacking energy: -621.531 Base-Backbone interact. energy: -2.184 local terms energy: -697.488902 where: bonds (distance) C4'-P energy: -130.501 bonds (distance) P-C4' energy: -121.965 flat angles C4'-P-C4' energy: -151.794 flat angles P-C4'-P energy: -104.395 tors. eta vs tors. theta energy: -188.834 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2128.676106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.676106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.406454 (E_RNA) where: Base-Base interactions energy: -1479.812 where: short stacking energy: -602.609 Base-Backbone interact. energy: -0.473 local terms energy: -650.121454 where: bonds (distance) C4'-P energy: -118.679 bonds (distance) P-C4' energy: -121.756 flat angles C4'-P-C4' energy: -133.628 flat angles P-C4'-P energy: -92.059 tors. eta vs tors. theta energy: -184.000 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2053.007153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.007153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.780939 (E_RNA) where: Base-Base interactions energy: -1409.785 where: short stacking energy: -595.845 Base-Backbone interact. energy: -3.482 local terms energy: -643.513986 where: bonds (distance) C4'-P energy: -109.054 bonds (distance) P-C4' energy: -111.364 flat angles C4'-P-C4' energy: -131.495 flat angles P-C4'-P energy: -102.214 tors. eta vs tors. theta energy: -189.386 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: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1996.634175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.634175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.121484 (E_RNA) where: Base-Base interactions energy: -1376.161 where: short stacking energy: -560.381 Base-Backbone interact. energy: 1.565 local terms energy: -631.525167 where: bonds (distance) C4'-P energy: -118.559 bonds (distance) P-C4' energy: -123.114 flat angles C4'-P-C4' energy: -132.249 flat angles P-C4'-P energy: -91.851 tors. eta vs tors. theta energy: -165.752 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1921.753928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.760891 (E_RNA) where: Base-Base interactions energy: -1323.199 where: short stacking energy: -528.439 Base-Backbone interact. energy: 2.425 local terms energy: -602.986134 where: bonds (distance) C4'-P energy: -112.378 bonds (distance) P-C4' energy: -123.139 flat angles C4'-P-C4' energy: -135.725 flat angles P-C4'-P energy: -71.013 tors. eta vs tors. theta energy: -160.731 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1802.848669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.848669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.407392 (E_RNA) where: Base-Base interactions energy: -1214.898 where: short stacking energy: -513.674 Base-Backbone interact. energy: -1.774 local terms energy: -589.734790 where: bonds (distance) C4'-P energy: -120.338 bonds (distance) P-C4' energy: -109.420 flat angles C4'-P-C4' energy: -127.329 flat angles P-C4'-P energy: -71.813 tors. eta vs tors. theta energy: -160.834 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: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1783.043600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.043600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.882558 (E_RNA) where: Base-Base interactions energy: -1205.310 where: short stacking energy: -511.766 Base-Backbone interact. energy: 1.354 local terms energy: -583.925973 where: bonds (distance) C4'-P energy: -88.608 bonds (distance) P-C4' energy: -112.278 flat angles C4'-P-C4' energy: -122.640 flat angles P-C4'-P energy: -95.294 tors. eta vs tors. theta energy: -165.106 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1652.252491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.252491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.581463 (E_RNA) where: Base-Base interactions energy: -1120.385 where: short stacking energy: -455.654 Base-Backbone interact. energy: -2.313 local terms energy: -535.883455 where: bonds (distance) C4'-P energy: -95.992 bonds (distance) P-C4' energy: -105.593 flat angles C4'-P-C4' energy: -109.084 flat angles P-C4'-P energy: -76.576 tors. eta vs tors. theta energy: -148.639 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1646.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.708625 (E_RNA) where: Base-Base interactions energy: -1127.579 where: short stacking energy: -453.509 Base-Backbone interact. energy: -0.420 local terms energy: -521.709057 where: bonds (distance) C4'-P energy: -98.105 bonds (distance) P-C4' energy: -92.872 flat angles C4'-P-C4' energy: -108.448 flat angles P-C4'-P energy: -79.678 tors. eta vs tors. theta energy: -142.606 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1487.948937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.948937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.578987 (E_RNA) where: Base-Base interactions energy: -1002.397 where: short stacking energy: -417.681 Base-Backbone interact. energy: 1.330 local terms energy: -495.511704 where: bonds (distance) C4'-P energy: -98.913 bonds (distance) P-C4' energy: -87.043 flat angles C4'-P-C4' energy: -131.262 flat angles P-C4'-P energy: -69.521 tors. eta vs tors. theta energy: -108.773 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2201.269170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.269170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.243724 (E_RNA) where: Base-Base interactions energy: -1521.908 where: short stacking energy: -646.761 Base-Backbone interact. energy: -2.105 local terms energy: -680.231379 where: bonds (distance) C4'-P energy: -115.725 bonds (distance) P-C4' energy: -121.718 flat angles C4'-P-C4' energy: -151.570 flat angles P-C4'-P energy: -96.809 tors. eta vs tors. theta energy: -194.410 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2137.704834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.704834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.479473 (E_RNA) where: Base-Base interactions energy: -1489.182 where: short stacking energy: -622.550 Base-Backbone interact. energy: -0.562 local terms energy: -651.735526 where: bonds (distance) C4'-P energy: -117.427 bonds (distance) P-C4' energy: -117.783 flat angles C4'-P-C4' energy: -136.239 flat angles P-C4'-P energy: -85.061 tors. eta vs tors. theta energy: -195.226 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2089.344209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.344209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.633435 (E_RNA) where: Base-Base interactions energy: -1446.337 where: short stacking energy: -614.955 Base-Backbone interact. energy: -1.709 local terms energy: -645.587727 where: bonds (distance) C4'-P energy: -108.704 bonds (distance) P-C4' energy: -115.262 flat angles C4'-P-C4' energy: -142.368 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -195.022 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1981.321036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.321036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.964665 (E_RNA) where: Base-Base interactions energy: -1351.047 where: short stacking energy: -570.171 Base-Backbone interact. energy: -2.166 local terms energy: -630.751704 where: bonds (distance) C4'-P energy: -116.132 bonds (distance) P-C4' energy: -113.377 flat angles C4'-P-C4' energy: -138.442 flat angles P-C4'-P energy: -76.409 tors. eta vs tors. theta energy: -186.391 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1946.124954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.124954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.388704 (E_RNA) where: Base-Base interactions energy: -1363.701 where: short stacking energy: -556.351 Base-Backbone interact. energy: 0.224 local terms energy: -584.912401 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -91.612 flat angles C4'-P-C4' energy: -130.298 flat angles P-C4'-P energy: -78.142 tors. eta vs tors. theta energy: -176.684 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1807.640826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.640826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.516986 (E_RNA) where: Base-Base interactions energy: -1249.198 where: short stacking energy: -514.032 Base-Backbone interact. energy: 2.381 local terms energy: -562.699572 where: bonds (distance) C4'-P energy: -111.931 bonds (distance) P-C4' energy: -95.362 flat angles C4'-P-C4' energy: -113.837 flat angles P-C4'-P energy: -80.889 tors. eta vs tors. theta energy: -160.680 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1790.324592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.324592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.286513 (E_RNA) where: Base-Base interactions energy: -1232.210 where: short stacking energy: -512.406 Base-Backbone interact. energy: -2.764 local terms energy: -558.312280 where: bonds (distance) C4'-P energy: -93.284 bonds (distance) P-C4' energy: -97.434 flat angles C4'-P-C4' energy: -135.377 flat angles P-C4'-P energy: -75.587 tors. eta vs tors. theta energy: -156.630 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1670.333320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.333320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.396302 (E_RNA) where: Base-Base interactions energy: -1144.404 where: short stacking energy: -474.674 Base-Backbone interact. energy: -3.570 local terms energy: -526.422615 where: bonds (distance) C4'-P energy: -100.386 bonds (distance) P-C4' energy: -103.692 flat angles C4'-P-C4' energy: -116.428 flat angles P-C4'-P energy: -71.118 tors. eta vs tors. theta energy: -134.799 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1623.527595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.527595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.447631 (E_RNA) where: Base-Base interactions energy: -1116.690 where: short stacking energy: -467.192 Base-Backbone interact. energy: -0.628 local terms energy: -509.130186 where: bonds (distance) C4'-P energy: -103.898 bonds (distance) P-C4' energy: -97.548 flat angles C4'-P-C4' energy: -109.079 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -127.455 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1432.495298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.495298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.592554 (E_RNA) where: Base-Base interactions energy: -953.878 where: short stacking energy: -395.410 Base-Backbone interact. energy: -1.355 local terms energy: -494.359286 where: bonds (distance) C4'-P energy: -98.023 bonds (distance) P-C4' energy: -97.588 flat angles C4'-P-C4' energy: -115.134 flat angles P-C4'-P energy: -68.458 tors. eta vs tors. theta energy: -115.157 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2206.654812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.654812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.937202 (E_RNA) where: Base-Base interactions energy: -1533.733 where: short stacking energy: -627.281 Base-Backbone interact. energy: -3.860 local terms energy: -672.343860 where: bonds (distance) C4'-P energy: -124.146 bonds (distance) P-C4' energy: -114.997 flat angles C4'-P-C4' energy: -143.374 flat angles P-C4'-P energy: -95.646 tors. eta vs tors. theta energy: -194.181 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2119.468990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.468990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.348744 (E_RNA) where: Base-Base interactions energy: -1440.343 where: short stacking energy: -605.057 Base-Backbone interact. energy: -0.242 local terms energy: -681.764280 where: bonds (distance) C4'-P energy: -112.324 bonds (distance) P-C4' energy: -121.688 flat angles C4'-P-C4' energy: -148.199 flat angles P-C4'-P energy: -103.251 tors. eta vs tors. theta energy: -196.302 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2045.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.796642 (E_RNA) where: Base-Base interactions energy: -1393.393 where: short stacking energy: -610.451 Base-Backbone interact. energy: -4.331 local terms energy: -651.072527 where: bonds (distance) C4'-P energy: -125.952 bonds (distance) P-C4' energy: -104.697 flat angles C4'-P-C4' energy: -136.813 flat angles P-C4'-P energy: -101.008 tors. eta vs tors. theta energy: -182.602 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: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2001.687467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.687467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.765378 (E_RNA) where: Base-Base interactions energy: -1385.399 where: short stacking energy: -583.495 Base-Backbone interact. energy: -2.594 local terms energy: -616.772358 where: bonds (distance) C4'-P energy: -116.832 bonds (distance) P-C4' energy: -124.385 flat angles C4'-P-C4' energy: -122.785 flat angles P-C4'-P energy: -75.096 tors. eta vs tors. theta energy: -177.674 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: 163 Temperature: 1.100000 Total energy: -1933.683795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.683795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.055476 (E_RNA) where: Base-Base interactions energy: -1321.489 where: short stacking energy: -535.707 Base-Backbone interact. energy: -2.989 local terms energy: -610.577753 where: bonds (distance) C4'-P energy: -118.906 bonds (distance) P-C4' energy: -125.834 flat angles C4'-P-C4' energy: -119.474 flat angles P-C4'-P energy: -77.560 tors. eta vs tors. theta energy: -168.803 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1812.414409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.414409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.025136 (E_RNA) where: Base-Base interactions energy: -1228.405 where: short stacking energy: -522.300 Base-Backbone interact. energy: -1.587 local terms energy: -584.033118 where: bonds (distance) C4'-P energy: -112.580 bonds (distance) P-C4' energy: -105.512 flat angles C4'-P-C4' energy: -128.404 flat angles P-C4'-P energy: -82.608 tors. eta vs tors. theta energy: -154.930 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1765.441432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.441432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.432120 (E_RNA) where: Base-Base interactions energy: -1213.017 where: short stacking energy: -506.442 Base-Backbone interact. energy: -2.275 local terms energy: -552.140254 where: bonds (distance) C4'-P energy: -105.920 bonds (distance) P-C4' energy: -105.985 flat angles C4'-P-C4' energy: -126.520 flat angles P-C4'-P energy: -59.390 tors. eta vs tors. theta energy: -154.326 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1605.111262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.111262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.159411 (E_RNA) where: Base-Base interactions energy: -1086.712 where: short stacking energy: -448.681 Base-Backbone interact. energy: -1.193 local terms energy: -520.254607 where: bonds (distance) C4'-P energy: -101.922 bonds (distance) P-C4' energy: -107.383 flat angles C4'-P-C4' energy: -124.223 flat angles P-C4'-P energy: -70.362 tors. eta vs tors. theta energy: -116.365 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1540.739404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.739404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.152190 (E_RNA) where: Base-Base interactions energy: -1065.750 where: short stacking energy: -428.980 Base-Backbone interact. energy: 0.864 local terms energy: -481.266431 where: bonds (distance) C4'-P energy: -87.325 bonds (distance) P-C4' energy: -88.807 flat angles C4'-P-C4' energy: -124.357 flat angles P-C4'-P energy: -64.839 tors. eta vs tors. theta energy: -115.939 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1540.039127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.039127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.561651 (E_RNA) where: Base-Base interactions energy: -1075.999 where: short stacking energy: -447.935 Base-Backbone interact. energy: -4.877 local terms energy: -471.685873 where: bonds (distance) C4'-P energy: -97.769 bonds (distance) P-C4' energy: -71.966 flat angles C4'-P-C4' energy: -102.324 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -142.000 Dist. restrs. and SS energy: 12.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2210.396308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.396308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.622302 (E_RNA) where: Base-Base interactions energy: -1534.393 where: short stacking energy: -617.028 Base-Backbone interact. energy: 0.991 local terms energy: -679.221115 where: bonds (distance) C4'-P energy: -127.719 bonds (distance) P-C4' energy: -125.995 flat angles C4'-P-C4' energy: -142.865 flat angles P-C4'-P energy: -98.515 tors. eta vs tors. theta energy: -184.127 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: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2133.461152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.461152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.303643 (E_RNA) where: Base-Base interactions energy: -1463.118 where: short stacking energy: -621.456 Base-Backbone interact. energy: -3.373 local terms energy: -669.812599 where: bonds (distance) C4'-P energy: -114.753 bonds (distance) P-C4' energy: -110.429 flat angles C4'-P-C4' energy: -151.355 flat angles P-C4'-P energy: -93.574 tors. eta vs tors. theta energy: -199.702 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2079.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.868930 (E_RNA) where: Base-Base interactions energy: -1452.374 where: short stacking energy: -591.731 Base-Backbone interact. energy: -0.501 local terms energy: -630.993703 where: bonds (distance) C4'-P energy: -113.072 bonds (distance) P-C4' energy: -125.264 flat angles C4'-P-C4' energy: -130.485 flat angles P-C4'-P energy: -82.229 tors. eta vs tors. theta energy: -179.944 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: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2008.163624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.163624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.465053 (E_RNA) where: Base-Base interactions energy: -1380.703 where: short stacking energy: -594.340 Base-Backbone interact. energy: -1.723 local terms energy: -628.039036 where: bonds (distance) C4'-P energy: -108.386 bonds (distance) P-C4' energy: -122.501 flat angles C4'-P-C4' energy: -133.650 flat angles P-C4'-P energy: -80.211 tors. eta vs tors. theta energy: -183.290 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: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1891.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.038988 (E_RNA) where: Base-Base interactions energy: -1285.776 where: short stacking energy: -545.910 Base-Backbone interact. energy: -2.527 local terms energy: -606.736249 where: bonds (distance) C4'-P energy: -113.294 bonds (distance) P-C4' energy: -113.635 flat angles C4'-P-C4' energy: -136.332 flat angles P-C4'-P energy: -70.429 tors. eta vs tors. theta energy: -173.046 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1790.353413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.892946 (E_RNA) where: Base-Base interactions energy: -1200.447 where: short stacking energy: -515.772 Base-Backbone interact. energy: -2.931 local terms energy: -592.514841 where: bonds (distance) C4'-P energy: -100.777 bonds (distance) P-C4' energy: -114.204 flat angles C4'-P-C4' energy: -132.100 flat angles P-C4'-P energy: -82.604 tors. eta vs tors. theta energy: -162.829 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: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1767.483456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.483456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.189183 (E_RNA) where: Base-Base interactions energy: -1220.551 where: short stacking energy: -507.960 Base-Backbone interact. energy: -2.787 local terms energy: -548.851068 where: bonds (distance) C4'-P energy: -95.101 bonds (distance) P-C4' energy: -101.646 flat angles C4'-P-C4' energy: -112.149 flat angles P-C4'-P energy: -74.669 tors. eta vs tors. theta energy: -165.287 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1668.418205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.418205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.420768 (E_RNA) where: Base-Base interactions energy: -1145.083 where: short stacking energy: -471.131 Base-Backbone interact. energy: -1.143 local terms energy: -525.195483 where: bonds (distance) C4'-P energy: -92.166 bonds (distance) P-C4' energy: -100.997 flat angles C4'-P-C4' energy: -116.296 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -141.869 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1578.659606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.659606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.025528 (E_RNA) where: Base-Base interactions energy: -1082.535 where: short stacking energy: -461.723 Base-Backbone interact. energy: 1.509 local terms energy: -501.999314 where: bonds (distance) C4'-P energy: -102.242 bonds (distance) P-C4' energy: -105.312 flat angles C4'-P-C4' energy: -94.942 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -132.077 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1480.411814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.411814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.735999 (E_RNA) where: Base-Base interactions energy: -1032.452 where: short stacking energy: -425.731 Base-Backbone interact. energy: 4.253 local terms energy: -464.536533 where: bonds (distance) C4'-P energy: -83.871 bonds (distance) P-C4' energy: -102.665 flat angles C4'-P-C4' energy: -103.654 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -114.671 Dist. restrs. and SS energy: 12.324 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2219.961925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.961925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.841412 (E_RNA) where: Base-Base interactions energy: -1540.863 where: short stacking energy: -626.328 Base-Backbone interact. energy: -3.763 local terms energy: -678.215417 where: bonds (distance) C4'-P energy: -127.304 bonds (distance) P-C4' energy: -124.665 flat angles C4'-P-C4' energy: -139.115 flat angles P-C4'-P energy: -102.197 tors. eta vs tors. theta energy: -184.934 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2140.636034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.636034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.027860 (E_RNA) where: Base-Base interactions energy: -1502.770 where: short stacking energy: -605.406 Base-Backbone interact. energy: -1.135 local terms energy: -639.123321 where: bonds (distance) C4'-P energy: -125.873 bonds (distance) P-C4' energy: -120.478 flat angles C4'-P-C4' energy: -131.260 flat angles P-C4'-P energy: -75.008 tors. eta vs tors. theta energy: -186.504 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2039.998638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.998638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.958561 (E_RNA) where: Base-Base interactions energy: -1419.252 where: short stacking energy: -580.115 Base-Backbone interact. energy: -2.215 local terms energy: -621.491414 where: bonds (distance) C4'-P energy: -109.491 bonds (distance) P-C4' energy: -119.759 flat angles C4'-P-C4' energy: -127.020 flat angles P-C4'-P energy: -85.224 tors. eta vs tors. theta energy: -179.997 Dist. restrs. and SS energy: 2.960 (S_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: 165 Temperature: 1.050000 Total energy: -2012.596998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.596998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.045589 (E_RNA) where: Base-Base interactions energy: -1356.617 where: short stacking energy: -573.088 Base-Backbone interact. energy: 0.615 local terms energy: -659.044319 where: bonds (distance) C4'-P energy: -127.514 bonds (distance) P-C4' energy: -113.109 flat angles C4'-P-C4' energy: -146.194 flat angles P-C4'-P energy: -90.282 tors. eta vs tors. theta energy: -181.945 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1940.979244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.979244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.298574 (E_RNA) where: Base-Base interactions energy: -1346.460 where: short stacking energy: -550.944 Base-Backbone interact. energy: -2.287 local terms energy: -594.551436 where: bonds (distance) C4'-P energy: -92.317 bonds (distance) P-C4' energy: -111.659 flat angles C4'-P-C4' energy: -133.919 flat angles P-C4'-P energy: -82.489 tors. eta vs tors. theta energy: -174.168 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1829.120345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.120345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.046652 (E_RNA) where: Base-Base interactions energy: -1270.360 where: short stacking energy: -511.708 Base-Backbone interact. energy: 0.435 local terms energy: -563.121296 where: bonds (distance) C4'-P energy: -106.142 bonds (distance) P-C4' energy: -104.109 flat angles C4'-P-C4' energy: -109.622 flat angles P-C4'-P energy: -80.374 tors. eta vs tors. theta energy: -162.874 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: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1716.342225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.342225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.680297 (E_RNA) where: Base-Base interactions energy: -1152.813 where: short stacking energy: -490.297 Base-Backbone interact. energy: -3.019 local terms energy: -564.848864 where: bonds (distance) C4'-P energy: -102.815 bonds (distance) P-C4' energy: -109.218 flat angles C4'-P-C4' energy: -119.030 flat angles P-C4'-P energy: -87.380 tors. eta vs tors. theta energy: -146.405 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1640.941941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.941941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.273540 (E_RNA) where: Base-Base interactions energy: -1112.207 where: short stacking energy: -453.965 Base-Backbone interact. energy: -2.917 local terms energy: -529.149283 where: bonds (distance) C4'-P energy: -100.146 bonds (distance) P-C4' energy: -94.135 flat angles C4'-P-C4' energy: -127.559 flat angles P-C4'-P energy: -72.247 tors. eta vs tors. theta energy: -135.062 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1566.462683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.462683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.445385 (E_RNA) where: Base-Base interactions energy: -1064.551 where: short stacking energy: -440.474 Base-Backbone interact. energy: 2.308 local terms energy: -513.202529 where: bonds (distance) C4'-P energy: -94.016 bonds (distance) P-C4' energy: -104.157 flat angles C4'-P-C4' energy: -118.120 flat angles P-C4'-P energy: -77.470 tors. eta vs tors. theta energy: -119.439 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1444.255793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.255793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.126027 (E_RNA) where: Base-Base interactions energy: -1000.435 where: short stacking energy: -398.499 Base-Backbone interact. energy: 0.939 local terms energy: -452.630037 where: bonds (distance) C4'-P energy: -81.135 bonds (distance) P-C4' energy: -96.941 flat angles C4'-P-C4' energy: -93.877 flat angles P-C4'-P energy: -64.743 tors. eta vs tors. theta energy: -115.934 Dist. restrs. and SS energy: 7.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2215.681293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.681293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.744487 (E_RNA) where: Base-Base interactions energy: -1537.523 where: short stacking energy: -615.313 Base-Backbone interact. energy: -4.171 local terms energy: -677.050308 where: bonds (distance) C4'-P energy: -116.740 bonds (distance) P-C4' energy: -133.336 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -104.233 tors. eta vs tors. theta energy: -177.086 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2128.946858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.946858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.310684 (E_RNA) where: Base-Base interactions energy: -1475.457 where: short stacking energy: -605.627 Base-Backbone interact. energy: -2.823 local terms energy: -653.030406 where: bonds (distance) C4'-P energy: -107.419 bonds (distance) P-C4' energy: -119.589 flat angles C4'-P-C4' energy: -140.884 flat angles P-C4'-P energy: -86.765 tors. eta vs tors. theta energy: -198.374 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2051.163174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.163174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.871257 (E_RNA) where: Base-Base interactions energy: -1417.321 where: short stacking energy: -567.343 Base-Backbone interact. energy: 1.595 local terms energy: -638.145959 where: bonds (distance) C4'-P energy: -125.862 bonds (distance) P-C4' energy: -115.304 flat angles C4'-P-C4' energy: -127.085 flat angles P-C4'-P energy: -97.386 tors. eta vs tors. theta energy: -172.509 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: 4, replica: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2004.514664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.514664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.527135 (E_RNA) where: Base-Base interactions energy: -1386.318 where: short stacking energy: -559.012 Base-Backbone interact. energy: 3.435 local terms energy: -623.643818 where: bonds (distance) C4'-P energy: -118.661 bonds (distance) P-C4' energy: -120.120 flat angles C4'-P-C4' energy: -129.477 flat angles P-C4'-P energy: -83.471 tors. eta vs tors. theta energy: -171.914 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1898.662788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.662788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.358843 (E_RNA) where: Base-Base interactions energy: -1326.133 where: short stacking energy: -525.684 Base-Backbone interact. energy: -1.141 local terms energy: -573.085143 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -102.603 flat angles C4'-P-C4' energy: -123.144 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -171.484 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1813.208885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.208885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.990783 (E_RNA) where: Base-Base interactions energy: -1227.928 where: short stacking energy: -497.945 Base-Backbone interact. energy: -2.588 local terms energy: -587.474468 where: bonds (distance) C4'-P energy: -111.933 bonds (distance) P-C4' energy: -108.402 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -162.973 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1785.919386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.919386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.455181 (E_RNA) where: Base-Base interactions energy: -1249.070 where: short stacking energy: -503.820 Base-Backbone interact. energy: -0.081 local terms energy: -542.304113 where: bonds (distance) C4'-P energy: -103.102 bonds (distance) P-C4' energy: -112.174 flat angles C4'-P-C4' energy: -114.447 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -156.064 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: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1588.594301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.594301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.557783 (E_RNA) where: Base-Base interactions energy: -1094.468 where: short stacking energy: -453.315 Base-Backbone interact. energy: -2.564 local terms energy: -496.525166 where: bonds (distance) C4'-P energy: -112.568 bonds (distance) P-C4' energy: -99.774 flat angles C4'-P-C4' energy: -95.637 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -127.822 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1587.845171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.845171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.422763 (E_RNA) where: Base-Base interactions energy: -1102.894 where: short stacking energy: -443.170 Base-Backbone interact. energy: -2.487 local terms energy: -485.041967 where: bonds (distance) C4'-P energy: -90.213 bonds (distance) P-C4' energy: -85.248 flat angles C4'-P-C4' energy: -108.774 flat angles P-C4'-P energy: -80.651 tors. eta vs tors. theta energy: -120.155 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1494.234604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.234604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.037805 (E_RNA) where: Base-Base interactions energy: -1025.360 where: short stacking energy: -407.209 Base-Backbone interact. energy: 3.920 local terms energy: -489.597134 where: bonds (distance) C4'-P energy: -88.600 bonds (distance) P-C4' energy: -109.894 flat angles C4'-P-C4' energy: -108.349 flat angles P-C4'-P energy: -68.380 tors. eta vs tors. theta energy: -114.374 Dist. restrs. and SS energy: 16.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2224.529955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.529955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.948338 (E_RNA) where: Base-Base interactions energy: -1543.450 where: short stacking energy: -620.404 Base-Backbone interact. energy: -0.671 local terms energy: -684.827755 where: bonds (distance) C4'-P energy: -122.763 bonds (distance) P-C4' energy: -136.403 flat angles C4'-P-C4' energy: -147.813 flat angles P-C4'-P energy: -92.849 tors. eta vs tors. theta energy: -185.000 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2147.645945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.645945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.534248 (E_RNA) where: Base-Base interactions energy: -1492.080 where: short stacking energy: -613.973 Base-Backbone interact. energy: -3.728 local terms energy: -654.726279 where: bonds (distance) C4'-P energy: -107.126 bonds (distance) P-C4' energy: -125.604 flat angles C4'-P-C4' energy: -139.796 flat angles P-C4'-P energy: -91.806 tors. eta vs tors. theta energy: -190.395 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2039.994821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.994821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.415432 (E_RNA) where: Base-Base interactions energy: -1403.869 where: short stacking energy: -574.360 Base-Backbone interact. energy: -3.448 local terms energy: -635.098456 where: bonds (distance) C4'-P energy: -125.052 bonds (distance) P-C4' energy: -103.834 flat angles C4'-P-C4' energy: -144.554 flat angles P-C4'-P energy: -89.026 tors. eta vs tors. theta energy: -172.633 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1978.367115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.367115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.439734 (E_RNA) where: Base-Base interactions energy: -1338.615 where: short stacking energy: -560.480 Base-Backbone interact. energy: -2.224 local terms energy: -640.601253 where: bonds (distance) C4'-P energy: -118.276 bonds (distance) P-C4' energy: -114.580 flat angles C4'-P-C4' energy: -130.088 flat angles P-C4'-P energy: -92.175 tors. eta vs tors. theta energy: -185.482 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1928.925181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.925181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.644335 (E_RNA) where: Base-Base interactions energy: -1342.321 where: short stacking energy: -536.569 Base-Backbone interact. energy: 0.549 local terms energy: -589.872442 where: bonds (distance) C4'-P energy: -96.365 bonds (distance) P-C4' energy: -115.631 flat angles C4'-P-C4' energy: -123.624 flat angles P-C4'-P energy: -81.083 tors. eta vs tors. theta energy: -173.169 Dist. restrs. and SS energy: 2.719 (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: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1835.272442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.272442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.962628 (E_RNA) where: Base-Base interactions energy: -1258.641 where: short stacking energy: -529.852 Base-Backbone interact. energy: -1.620 local terms energy: -576.702369 where: bonds (distance) C4'-P energy: -97.144 bonds (distance) P-C4' energy: -109.326 flat angles C4'-P-C4' energy: -127.578 flat angles P-C4'-P energy: -76.069 tors. eta vs tors. theta energy: -166.585 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1768.450087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.450087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.394462 (E_RNA) where: Base-Base interactions energy: -1202.453 where: short stacking energy: -506.526 Base-Backbone interact. energy: -0.915 local terms energy: -569.025964 where: bonds (distance) C4'-P energy: -116.573 bonds (distance) P-C4' energy: -100.893 flat angles C4'-P-C4' energy: -117.478 flat angles P-C4'-P energy: -70.049 tors. eta vs tors. theta energy: -164.033 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1687.777573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.777573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.827474 (E_RNA) where: Base-Base interactions energy: -1166.720 where: short stacking energy: -478.264 Base-Backbone interact. energy: 0.393 local terms energy: -524.500141 where: bonds (distance) C4'-P energy: -103.170 bonds (distance) P-C4' energy: -93.577 flat angles C4'-P-C4' energy: -121.601 flat angles P-C4'-P energy: -64.535 tors. eta vs tors. theta energy: -141.616 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: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1574.680945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.680945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.290914 (E_RNA) where: Base-Base interactions energy: -1055.431 where: short stacking energy: -444.373 Base-Backbone interact. energy: -2.836 local terms energy: -520.023948 where: bonds (distance) C4'-P energy: -103.001 bonds (distance) P-C4' energy: -117.263 flat angles C4'-P-C4' energy: -111.544 flat angles P-C4'-P energy: -61.619 tors. eta vs tors. theta energy: -126.597 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1518.635366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.635366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.348814 (E_RNA) where: Base-Base interactions energy: -1042.727 where: short stacking energy: -425.390 Base-Backbone interact. energy: -1.590 local terms energy: -489.032483 where: bonds (distance) C4'-P energy: -72.343 bonds (distance) P-C4' energy: -106.946 flat angles C4'-P-C4' energy: -109.833 flat angles P-C4'-P energy: -71.155 tors. eta vs tors. theta energy: -128.755 Dist. restrs. and SS energy: 14.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2192.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.341138 (E_RNA) where: Base-Base interactions energy: -1523.631 where: short stacking energy: -641.529 Base-Backbone interact. energy: -2.755 local terms energy: -668.954800 where: bonds (distance) C4'-P energy: -118.477 bonds (distance) P-C4' energy: -122.445 flat angles C4'-P-C4' energy: -145.571 flat angles P-C4'-P energy: -97.843 tors. eta vs tors. theta energy: -184.618 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: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2141.077968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.584224 (E_RNA) where: Base-Base interactions energy: -1466.115 where: short stacking energy: -601.490 Base-Backbone interact. energy: -0.132 local terms energy: -677.336298 where: bonds (distance) C4'-P energy: -126.223 bonds (distance) P-C4' energy: -125.032 flat angles C4'-P-C4' energy: -146.000 flat angles P-C4'-P energy: -91.192 tors. eta vs tors. theta energy: -188.889 Dist. restrs. and SS energy: 2.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2013.149926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.149926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.158603 (E_RNA) where: Base-Base interactions energy: -1372.387 where: short stacking energy: -606.858 Base-Backbone interact. energy: -0.516 local terms energy: -642.255584 where: bonds (distance) C4'-P energy: -117.208 bonds (distance) P-C4' energy: -115.259 flat angles C4'-P-C4' energy: -134.766 flat angles P-C4'-P energy: -82.236 tors. eta vs tors. theta energy: -192.787 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1969.777790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.777790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.446598 (E_RNA) where: Base-Base interactions energy: -1355.541 where: short stacking energy: -547.833 Base-Backbone interact. energy: -4.201 local terms energy: -615.705454 where: bonds (distance) C4'-P energy: -98.532 bonds (distance) P-C4' energy: -119.064 flat angles C4'-P-C4' energy: -139.895 flat angles P-C4'-P energy: -89.725 tors. eta vs tors. theta energy: -168.490 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1897.420069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.420069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.973271 (E_RNA) where: Base-Base interactions energy: -1263.330 where: short stacking energy: -524.653 Base-Backbone interact. energy: -0.417 local terms energy: -636.225968 where: bonds (distance) C4'-P energy: -116.448 bonds (distance) P-C4' energy: -116.244 flat angles C4'-P-C4' energy: -130.386 flat angles P-C4'-P energy: -99.679 tors. eta vs tors. theta energy: -173.468 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1822.762675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.762675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.829620 (E_RNA) where: Base-Base interactions energy: -1229.489 where: short stacking energy: -515.135 Base-Backbone interact. energy: -0.723 local terms energy: -595.617756 where: bonds (distance) C4'-P energy: -99.955 bonds (distance) P-C4' energy: -120.632 flat angles C4'-P-C4' energy: -131.904 flat angles P-C4'-P energy: -86.273 tors. eta vs tors. theta energy: -156.853 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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1790.272026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.272026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.053007 (E_RNA) where: Base-Base interactions energy: -1235.655 where: short stacking energy: -522.796 Base-Backbone interact. energy: 2.670 local terms energy: -563.068105 where: bonds (distance) C4'-P energy: -87.266 bonds (distance) P-C4' energy: -119.616 flat angles C4'-P-C4' energy: -125.518 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -156.004 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1628.262244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.262244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.129224 (E_RNA) where: Base-Base interactions energy: -1114.582 where: short stacking energy: -452.216 Base-Backbone interact. energy: -1.739 local terms energy: -514.807636 where: bonds (distance) C4'-P energy: -93.389 bonds (distance) P-C4' energy: -98.025 flat angles C4'-P-C4' energy: -114.985 flat angles P-C4'-P energy: -73.756 tors. eta vs tors. theta energy: -134.652 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1586.408711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.408711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.781021 (E_RNA) where: Base-Base interactions energy: -1081.710 where: short stacking energy: -449.324 Base-Backbone interact. energy: -1.892 local terms energy: -507.178528 where: bonds (distance) C4'-P energy: -113.786 bonds (distance) P-C4' energy: -86.086 flat angles C4'-P-C4' energy: -105.038 flat angles P-C4'-P energy: -66.015 tors. eta vs tors. theta energy: -136.253 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1531.987265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.987265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.267904 (E_RNA) where: Base-Base interactions energy: -1054.184 where: short stacking energy: -439.926 Base-Backbone interact. energy: 1.531 local terms energy: -483.615139 where: bonds (distance) C4'-P energy: -85.235 bonds (distance) P-C4' energy: -91.553 flat angles C4'-P-C4' energy: -108.583 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -132.659 Dist. restrs. and SS energy: 4.281 (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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2228.905578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.905578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.954836 (E_RNA) where: Base-Base interactions energy: -1547.501 where: short stacking energy: -619.516 Base-Backbone interact. energy: -2.872 local terms energy: -679.581840 where: bonds (distance) C4'-P energy: -135.936 bonds (distance) P-C4' energy: -116.414 flat angles C4'-P-C4' energy: -138.709 flat angles P-C4'-P energy: -99.687 tors. eta vs tors. theta energy: -188.836 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2128.193087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.193087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.526144 (E_RNA) where: Base-Base interactions energy: -1463.737 where: short stacking energy: -598.886 Base-Backbone interact. energy: -3.063 local terms energy: -663.725957 where: bonds (distance) C4'-P energy: -125.707 bonds (distance) P-C4' energy: -106.319 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -96.831 tors. eta vs tors. theta energy: -193.491 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1998.998273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.998273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.351618 (E_RNA) where: Base-Base interactions energy: -1365.785 where: short stacking energy: -578.640 Base-Backbone interact. energy: -2.751 local terms energy: -633.815644 where: bonds (distance) C4'-P energy: -115.000 bonds (distance) P-C4' energy: -108.528 flat angles C4'-P-C4' energy: -135.714 flat angles P-C4'-P energy: -92.949 tors. eta vs tors. theta energy: -181.625 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1955.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.866343 (E_RNA) where: Base-Base interactions energy: -1321.065 where: short stacking energy: -547.408 Base-Backbone interact. energy: -2.462 local terms energy: -635.339010 where: bonds (distance) C4'-P energy: -99.465 bonds (distance) P-C4' energy: -121.849 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -103.229 tors. eta vs tors. theta energy: -174.625 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1895.652107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.652107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.682232 (E_RNA) where: Base-Base interactions energy: -1320.186 where: short stacking energy: -561.430 Base-Backbone interact. energy: -1.223 local terms energy: -578.272989 where: bonds (distance) C4'-P energy: -102.523 bonds (distance) P-C4' energy: -99.086 flat angles C4'-P-C4' energy: -125.697 flat angles P-C4'-P energy: -80.395 tors. eta vs tors. theta energy: -170.573 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1784.986574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.986574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.768328 (E_RNA) where: Base-Base interactions energy: -1236.735 where: short stacking energy: -504.665 Base-Backbone interact. energy: -0.845 local terms energy: -552.187997 where: bonds (distance) C4'-P energy: -101.625 bonds (distance) P-C4' energy: -103.674 flat angles C4'-P-C4' energy: -130.911 flat angles P-C4'-P energy: -72.356 tors. eta vs tors. theta energy: -143.622 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1766.522459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.522459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.081563 (E_RNA) where: Base-Base interactions energy: -1200.893 where: short stacking energy: -506.099 Base-Backbone interact. energy: -3.354 local terms energy: -565.834338 where: bonds (distance) C4'-P energy: -87.893 bonds (distance) P-C4' energy: -107.601 flat angles C4'-P-C4' energy: -128.889 flat angles P-C4'-P energy: -79.488 tors. eta vs tors. theta energy: -161.963 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: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1658.594561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.594561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.541387 (E_RNA) where: Base-Base interactions energy: -1103.422 where: short stacking energy: -447.798 Base-Backbone interact. energy: -3.709 local terms energy: -555.410453 where: bonds (distance) C4'-P energy: -110.631 bonds (distance) P-C4' energy: -106.643 flat angles C4'-P-C4' energy: -119.625 flat angles P-C4'-P energy: -84.789 tors. eta vs tors. theta energy: -133.723 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1577.114418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.114418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.793120 (E_RNA) where: Base-Base interactions energy: -1088.117 where: short stacking energy: -458.974 Base-Backbone interact. energy: -1.294 local terms energy: -497.381497 where: bonds (distance) C4'-P energy: -96.416 bonds (distance) P-C4' energy: -87.068 flat angles C4'-P-C4' energy: -109.763 flat angles P-C4'-P energy: -69.630 tors. eta vs tors. theta energy: -134.505 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1521.984540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.984540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.451041 (E_RNA) where: Base-Base interactions energy: -1067.200 where: short stacking energy: -441.363 Base-Backbone interact. energy: 0.236 local terms energy: -461.487707 where: bonds (distance) C4'-P energy: -94.922 bonds (distance) P-C4' energy: -82.253 flat angles C4'-P-C4' energy: -100.389 flat angles P-C4'-P energy: -67.921 tors. eta vs tors. theta energy: -116.002 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2183.335830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.335830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.803351 (E_RNA) where: Base-Base interactions energy: -1532.547 where: short stacking energy: -632.322 Base-Backbone interact. energy: -2.944 local terms energy: -651.312129 where: bonds (distance) C4'-P energy: -110.371 bonds (distance) P-C4' energy: -111.568 flat angles C4'-P-C4' energy: -133.599 flat angles P-C4'-P energy: -98.567 tors. eta vs tors. theta energy: -197.208 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2113.755290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.755290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.332979 (E_RNA) where: Base-Base interactions energy: -1468.295 where: short stacking energy: -603.606 Base-Backbone interact. energy: -2.258 local terms energy: -646.779413 where: bonds (distance) C4'-P energy: -117.061 bonds (distance) P-C4' energy: -112.598 flat angles C4'-P-C4' energy: -140.799 flat angles P-C4'-P energy: -91.991 tors. eta vs tors. theta energy: -184.330 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2030.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.762528 (E_RNA) where: Base-Base interactions energy: -1392.211 where: short stacking energy: -574.296 Base-Backbone interact. energy: -3.271 local terms energy: -639.280402 where: bonds (distance) C4'-P energy: -102.303 bonds (distance) P-C4' energy: -122.885 flat angles C4'-P-C4' energy: -143.054 flat angles P-C4'-P energy: -88.500 tors. eta vs tors. theta energy: -182.538 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1973.471937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.471937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.783042 (E_RNA) where: Base-Base interactions energy: -1368.539 where: short stacking energy: -558.045 Base-Backbone interact. energy: -2.624 local terms energy: -604.619348 where: bonds (distance) C4'-P energy: -115.121 bonds (distance) P-C4' energy: -114.660 flat angles C4'-P-C4' energy: -135.574 flat angles P-C4'-P energy: -69.084 tors. eta vs tors. theta energy: -170.180 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1882.204900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.204900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.702113 (E_RNA) where: Base-Base interactions energy: -1304.281 where: short stacking energy: -551.419 Base-Backbone interact. energy: 3.009 local terms energy: -583.430926 where: bonds (distance) C4'-P energy: -105.025 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -123.072 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -150.113 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1793.400982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.400982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.942637 (E_RNA) where: Base-Base interactions energy: -1209.057 where: short stacking energy: -491.974 Base-Backbone interact. energy: -2.251 local terms energy: -584.635349 where: bonds (distance) C4'-P energy: -109.739 bonds (distance) P-C4' energy: -124.763 flat angles C4'-P-C4' energy: -120.206 flat angles P-C4'-P energy: -82.681 tors. eta vs tors. theta energy: -147.247 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: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1747.422562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.422562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.093113 (E_RNA) where: Base-Base interactions energy: -1189.510 where: short stacking energy: -506.997 Base-Backbone interact. energy: -2.446 local terms energy: -562.136272 where: bonds (distance) C4'-P energy: -83.152 bonds (distance) P-C4' energy: -115.277 flat angles C4'-P-C4' energy: -130.727 flat angles P-C4'-P energy: -70.990 tors. eta vs tors. theta energy: -161.989 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1678.530825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.530825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.632710 (E_RNA) where: Base-Base interactions energy: -1180.935 where: short stacking energy: -492.404 Base-Backbone interact. energy: -4.154 local terms energy: -497.543131 where: bonds (distance) C4'-P energy: -85.383 bonds (distance) P-C4' energy: -104.765 flat angles C4'-P-C4' energy: -102.985 flat angles P-C4'-P energy: -75.457 tors. eta vs tors. theta energy: -128.952 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: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1564.609310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.609310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.179209 (E_RNA) where: Base-Base interactions energy: -1062.310 where: short stacking energy: -435.738 Base-Backbone interact. energy: -1.485 local terms energy: -505.384199 where: bonds (distance) C4'-P energy: -90.761 bonds (distance) P-C4' energy: -102.380 flat angles C4'-P-C4' energy: -113.222 flat angles P-C4'-P energy: -73.064 tors. eta vs tors. theta energy: -125.958 Dist. restrs. and SS energy: 4.570 (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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1476.031093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.031093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.458412 (E_RNA) where: Base-Base interactions energy: -1023.649 where: short stacking energy: -402.645 Base-Backbone interact. energy: -2.027 local terms energy: -453.782987 where: bonds (distance) C4'-P energy: -71.161 bonds (distance) P-C4' energy: -92.894 flat angles C4'-P-C4' energy: -113.335 flat angles P-C4'-P energy: -67.526 tors. eta vs tors. theta energy: -108.867 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: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2206.484060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.484060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.045512 (E_RNA) where: Base-Base interactions energy: -1515.297 where: short stacking energy: -620.431 Base-Backbone interact. energy: -3.617 local terms energy: -690.131749 where: bonds (distance) C4'-P energy: -127.832 bonds (distance) P-C4' energy: -129.351 flat angles C4'-P-C4' energy: -140.980 flat angles P-C4'-P energy: -90.931 tors. eta vs tors. theta energy: -201.038 Dist. restrs. and SS energy: 2.561 (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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2100.850747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.850747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.955850 (E_RNA) where: Base-Base interactions energy: -1441.843 where: short stacking energy: -603.244 Base-Backbone interact. energy: -2.784 local terms energy: -659.329136 where: bonds (distance) C4'-P energy: -113.793 bonds (distance) P-C4' energy: -122.592 flat angles C4'-P-C4' energy: -138.454 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -188.687 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2033.496794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.496794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.054336 (E_RNA) where: Base-Base interactions energy: -1389.955 where: short stacking energy: -568.332 Base-Backbone interact. energy: 1.878 local terms energy: -649.977437 where: bonds (distance) C4'-P energy: -109.971 bonds (distance) P-C4' energy: -133.949 flat angles C4'-P-C4' energy: -136.945 flat angles P-C4'-P energy: -88.792 tors. eta vs tors. theta energy: -180.321 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1953.426041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.426041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.829346 (E_RNA) where: Base-Base interactions energy: -1332.525 where: short stacking energy: -511.402 Base-Backbone interact. energy: -1.444 local terms energy: -622.860979 where: bonds (distance) C4'-P energy: -137.163 bonds (distance) P-C4' energy: -108.182 flat angles C4'-P-C4' energy: -130.203 flat angles P-C4'-P energy: -75.979 tors. eta vs tors. theta energy: -171.334 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1900.936867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.936867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.112400 (E_RNA) where: Base-Base interactions energy: -1302.656 where: short stacking energy: -568.884 Base-Backbone interact. energy: 2.155 local terms energy: -607.611211 where: bonds (distance) C4'-P energy: -112.271 bonds (distance) P-C4' energy: -109.424 flat angles C4'-P-C4' energy: -139.905 flat angles P-C4'-P energy: -71.388 tors. eta vs tors. theta energy: -174.623 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1819.959976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.959976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.423298 (E_RNA) where: Base-Base interactions energy: -1232.182 where: short stacking energy: -525.055 Base-Backbone interact. energy: -1.960 local terms energy: -590.282171 where: bonds (distance) C4'-P energy: -107.413 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -132.287 flat angles P-C4'-P energy: -88.301 tors. eta vs tors. theta energy: -153.721 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: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1771.409275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.409275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.455818 (E_RNA) where: Base-Base interactions energy: -1189.516 where: short stacking energy: -499.313 Base-Backbone interact. energy: -1.521 local terms energy: -581.418880 where: bonds (distance) C4'-P energy: -119.025 bonds (distance) P-C4' energy: -108.181 flat angles C4'-P-C4' energy: -132.071 flat angles P-C4'-P energy: -72.258 tors. eta vs tors. theta energy: -149.883 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1665.493303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.493303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.211272 (E_RNA) where: Base-Base interactions energy: -1145.785 where: short stacking energy: -488.227 Base-Backbone interact. energy: -0.584 local terms energy: -523.842187 where: bonds (distance) C4'-P energy: -104.919 bonds (distance) P-C4' energy: -87.323 flat angles C4'-P-C4' energy: -119.951 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -135.706 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: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1575.115327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.115327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.712237 (E_RNA) where: Base-Base interactions energy: -1070.213 where: short stacking energy: -449.446 Base-Backbone interact. energy: -0.726 local terms energy: -510.773803 where: bonds (distance) C4'-P energy: -106.788 bonds (distance) P-C4' energy: -110.448 flat angles C4'-P-C4' energy: -104.540 flat angles P-C4'-P energy: -59.542 tors. eta vs tors. theta energy: -129.456 Dist. restrs. and SS energy: 6.597 (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: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1524.092370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.092370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.788234 (E_RNA) where: Base-Base interactions energy: -1034.126 where: short stacking energy: -405.487 Base-Backbone interact. energy: -2.681 local terms energy: -490.981527 where: bonds (distance) C4'-P energy: -94.345 bonds (distance) P-C4' energy: -95.576 flat angles C4'-P-C4' energy: -118.457 flat angles P-C4'-P energy: -70.065 tors. eta vs tors. theta energy: -112.538 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2208.864921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.864921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.104044 (E_RNA) where: Base-Base interactions energy: -1544.685 where: short stacking energy: -635.412 Base-Backbone interact. energy: -3.505 local terms energy: -663.914217 where: bonds (distance) C4'-P energy: -116.858 bonds (distance) P-C4' energy: -117.402 flat angles C4'-P-C4' energy: -134.604 flat angles P-C4'-P energy: -96.721 tors. eta vs tors. theta energy: -198.330 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2068.847341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.847341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.362882 (E_RNA) where: Base-Base interactions energy: -1424.752 where: short stacking energy: -584.181 Base-Backbone interact. energy: -0.279 local terms energy: -646.332494 where: bonds (distance) C4'-P energy: -120.392 bonds (distance) P-C4' energy: -109.608 flat angles C4'-P-C4' energy: -140.595 flat angles P-C4'-P energy: -86.357 tors. eta vs tors. theta energy: -189.381 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: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2028.474188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.474188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.244461 (E_RNA) where: Base-Base interactions energy: -1390.430 where: short stacking energy: -568.671 Base-Backbone interact. energy: -2.567 local terms energy: -638.247271 where: bonds (distance) C4'-P energy: -116.406 bonds (distance) P-C4' energy: -120.104 flat angles C4'-P-C4' energy: -131.105 flat angles P-C4'-P energy: -86.367 tors. eta vs tors. theta energy: -184.264 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: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1958.200969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.200969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.693602 (E_RNA) where: Base-Base interactions energy: -1360.117 where: short stacking energy: -575.633 Base-Backbone interact. energy: 0.553 local terms energy: -601.129525 where: bonds (distance) C4'-P energy: -114.292 bonds (distance) P-C4' energy: -99.161 flat angles C4'-P-C4' energy: -124.137 flat angles P-C4'-P energy: -94.213 tors. eta vs tors. theta energy: -169.327 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1927.684360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.684360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.806358 (E_RNA) where: Base-Base interactions energy: -1309.925 where: short stacking energy: -541.735 Base-Backbone interact. energy: -2.164 local terms energy: -620.716719 where: bonds (distance) C4'-P energy: -95.597 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -131.882 flat angles P-C4'-P energy: -91.117 tors. eta vs tors. theta energy: -178.784 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1807.063546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.063546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.894194 (E_RNA) where: Base-Base interactions energy: -1246.951 where: short stacking energy: -497.761 Base-Backbone interact. energy: -1.472 local terms energy: -562.471232 where: bonds (distance) C4'-P energy: -100.079 bonds (distance) P-C4' energy: -96.749 flat angles C4'-P-C4' energy: -134.572 flat angles P-C4'-P energy: -78.656 tors. eta vs tors. theta energy: -152.415 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1690.651561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.651561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.963214 (E_RNA) where: Base-Base interactions energy: -1144.454 where: short stacking energy: -472.903 Base-Backbone interact. energy: -2.387 local terms energy: -546.121514 where: bonds (distance) C4'-P energy: -104.586 bonds (distance) P-C4' energy: -87.161 flat angles C4'-P-C4' energy: -125.859 flat angles P-C4'-P energy: -88.745 tors. eta vs tors. theta energy: -139.771 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: 172 Temperature: 1.250000 Total energy: -1635.763110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.763110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.945605 (E_RNA) where: Base-Base interactions energy: -1130.106 where: short stacking energy: -435.161 Base-Backbone interact. energy: -0.432 local terms energy: -508.407469 where: bonds (distance) C4'-P energy: -113.065 bonds (distance) P-C4' energy: -91.752 flat angles C4'-P-C4' energy: -91.256 flat angles P-C4'-P energy: -78.509 tors. eta vs tors. theta energy: -133.824 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1589.845856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.845856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.369613 (E_RNA) where: Base-Base interactions energy: -1097.626 where: short stacking energy: -462.141 Base-Backbone interact. energy: -2.476 local terms energy: -494.267831 where: bonds (distance) C4'-P energy: -85.165 bonds (distance) P-C4' energy: -92.754 flat angles C4'-P-C4' energy: -110.246 flat angles P-C4'-P energy: -76.120 tors. eta vs tors. theta energy: -129.983 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1552.791112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.122247 (E_RNA) where: Base-Base interactions energy: -1053.941 where: short stacking energy: -428.261 Base-Backbone interact. energy: -2.927 local terms energy: -500.254651 where: bonds (distance) C4'-P energy: -83.352 bonds (distance) P-C4' energy: -108.704 flat angles C4'-P-C4' energy: -117.267 flat angles P-C4'-P energy: -64.083 tors. eta vs tors. theta energy: -126.848 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2197.057956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.057956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.400765 (E_RNA) where: Base-Base interactions energy: -1517.062 where: short stacking energy: -630.576 Base-Backbone interact. energy: -2.723 local terms energy: -679.616394 where: bonds (distance) C4'-P energy: -111.604 bonds (distance) P-C4' energy: -125.777 flat angles C4'-P-C4' energy: -135.108 flat angles P-C4'-P energy: -102.313 tors. eta vs tors. theta energy: -204.814 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2120.309380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.309380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.898212 (E_RNA) where: Base-Base interactions energy: -1487.390 where: short stacking energy: -604.427 Base-Backbone interact. energy: -2.842 local terms energy: -631.665787 where: bonds (distance) C4'-P energy: -87.845 bonds (distance) P-C4' energy: -131.011 flat angles C4'-P-C4' energy: -128.598 flat angles P-C4'-P energy: -87.327 tors. eta vs tors. theta energy: -196.884 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2046.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.320934 (E_RNA) where: Base-Base interactions energy: -1421.066 where: short stacking energy: -591.352 Base-Backbone interact. energy: 3.505 local terms energy: -632.760104 where: bonds (distance) C4'-P energy: -115.665 bonds (distance) P-C4' energy: -111.940 flat angles C4'-P-C4' energy: -143.057 flat angles P-C4'-P energy: -73.747 tors. eta vs tors. theta energy: -188.352 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1987.399388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.399388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.121885 (E_RNA) where: Base-Base interactions energy: -1369.590 where: short stacking energy: -585.304 Base-Backbone interact. energy: -2.172 local terms energy: -618.360333 where: bonds (distance) C4'-P energy: -106.137 bonds (distance) P-C4' energy: -111.001 flat angles C4'-P-C4' energy: -134.868 flat angles P-C4'-P energy: -90.121 tors. eta vs tors. theta energy: -176.233 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1904.429263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.429263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.344944 (E_RNA) where: Base-Base interactions energy: -1325.305 where: short stacking energy: -545.417 Base-Backbone interact. energy: 6.229 local terms energy: -591.269310 where: bonds (distance) C4'-P energy: -107.629 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -122.419 flat angles P-C4'-P energy: -81.920 tors. eta vs tors. theta energy: -165.334 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1793.278786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.278786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.074023 (E_RNA) where: Base-Base interactions energy: -1204.604 where: short stacking energy: -511.915 Base-Backbone interact. energy: -4.907 local terms energy: -587.563544 where: bonds (distance) C4'-P energy: -95.074 bonds (distance) P-C4' energy: -107.990 flat angles C4'-P-C4' energy: -130.938 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -160.693 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1759.854404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.854404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.382942 (E_RNA) where: Base-Base interactions energy: -1199.397 where: short stacking energy: -478.424 Base-Backbone interact. energy: 6.160 local terms energy: -570.145679 where: bonds (distance) C4'-P energy: -116.124 bonds (distance) P-C4' energy: -91.297 flat angles C4'-P-C4' energy: -137.766 flat angles P-C4'-P energy: -80.376 tors. eta vs tors. theta energy: -144.584 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1638.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.819904 (E_RNA) where: Base-Base interactions energy: -1109.411 where: short stacking energy: -458.413 Base-Backbone interact. energy: -0.001 local terms energy: -532.408429 where: bonds (distance) C4'-P energy: -99.224 bonds (distance) P-C4' energy: -108.071 flat angles C4'-P-C4' energy: -114.904 flat angles P-C4'-P energy: -71.783 tors. eta vs tors. theta energy: -138.426 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1589.538439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.538439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.762158 (E_RNA) where: Base-Base interactions energy: -1072.556 where: short stacking energy: -425.728 Base-Backbone interact. energy: 0.268 local terms energy: -520.473732 where: bonds (distance) C4'-P energy: -94.347 bonds (distance) P-C4' energy: -106.302 flat angles C4'-P-C4' energy: -115.518 flat angles P-C4'-P energy: -76.742 tors. eta vs tors. theta energy: -127.565 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1454.335145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.335145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.518386 (E_RNA) where: Base-Base interactions energy: -1018.362 where: short stacking energy: -426.624 Base-Backbone interact. energy: 1.806 local terms energy: -441.962221 where: bonds (distance) C4'-P energy: -96.328 bonds (distance) P-C4' energy: -72.756 flat angles C4'-P-C4' energy: -101.167 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -124.716 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: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2182.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.226649 (E_RNA) where: Base-Base interactions energy: -1516.212 where: short stacking energy: -623.863 Base-Backbone interact. energy: -0.108 local terms energy: -668.906410 where: bonds (distance) C4'-P energy: -112.609 bonds (distance) P-C4' energy: -120.759 flat angles C4'-P-C4' energy: -147.525 flat angles P-C4'-P energy: -94.410 tors. eta vs tors. theta energy: -193.603 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2120.935682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.935682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.368356 (E_RNA) where: Base-Base interactions energy: -1478.338 where: short stacking energy: -584.878 Base-Backbone interact. energy: -3.803 local terms energy: -642.227747 where: bonds (distance) C4'-P energy: -124.752 bonds (distance) P-C4' energy: -101.661 flat angles C4'-P-C4' energy: -142.747 flat angles P-C4'-P energy: -89.271 tors. eta vs tors. theta energy: -183.797 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2033.659420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.659420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.539796 (E_RNA) where: Base-Base interactions energy: -1396.923 where: short stacking energy: -585.250 Base-Backbone interact. energy: 0.696 local terms energy: -643.312681 where: bonds (distance) C4'-P energy: -124.023 bonds (distance) P-C4' energy: -110.245 flat angles C4'-P-C4' energy: -136.783 flat angles P-C4'-P energy: -86.096 tors. eta vs tors. theta energy: -186.166 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1976.777392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.777392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.003084 (E_RNA) where: Base-Base interactions energy: -1350.001 where: short stacking energy: -564.358 Base-Backbone interact. energy: -1.726 local terms energy: -628.276641 where: bonds (distance) C4'-P energy: -109.831 bonds (distance) P-C4' energy: -104.325 flat angles C4'-P-C4' energy: -137.337 flat angles P-C4'-P energy: -95.607 tors. eta vs tors. theta energy: -181.177 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1891.025530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.025530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.205895 (E_RNA) where: Base-Base interactions energy: -1310.764 where: short stacking energy: -550.133 Base-Backbone interact. energy: 1.670 local terms energy: -588.112224 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -118.800 flat angles C4'-P-C4' energy: -121.325 flat angles P-C4'-P energy: -80.496 tors. eta vs tors. theta energy: -167.526 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1852.979692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.979692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.966523 (E_RNA) where: Base-Base interactions energy: -1286.952 where: short stacking energy: -517.056 Base-Backbone interact. energy: -0.476 local terms energy: -569.538957 where: bonds (distance) C4'-P energy: -97.701 bonds (distance) P-C4' energy: -106.787 flat angles C4'-P-C4' energy: -129.614 flat angles P-C4'-P energy: -75.441 tors. eta vs tors. theta energy: -159.995 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1737.671468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.671468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.596251 (E_RNA) where: Base-Base interactions energy: -1183.425 where: short stacking energy: -481.174 Base-Backbone interact. energy: -1.914 local terms energy: -554.257013 where: bonds (distance) C4'-P energy: -107.520 bonds (distance) P-C4' energy: -110.736 flat angles C4'-P-C4' energy: -124.617 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -144.079 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: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1657.083396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.083396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.990969 (E_RNA) where: Base-Base interactions energy: -1128.529 where: short stacking energy: -473.919 Base-Backbone interact. energy: -3.708 local terms energy: -529.754163 where: bonds (distance) C4'-P energy: -90.841 bonds (distance) P-C4' energy: -113.356 flat angles C4'-P-C4' energy: -114.809 flat angles P-C4'-P energy: -72.199 tors. eta vs tors. theta energy: -138.549 Dist. restrs. and SS energy: 4.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1568.785328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.785328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.999169 (E_RNA) where: Base-Base interactions energy: -1093.647 where: short stacking energy: -439.242 Base-Backbone interact. energy: -5.048 local terms energy: -476.304705 where: bonds (distance) C4'-P energy: -93.314 bonds (distance) P-C4' energy: -81.930 flat angles C4'-P-C4' energy: -97.495 flat angles P-C4'-P energy: -76.183 tors. eta vs tors. theta energy: -127.383 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1489.625786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.625786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.908295 (E_RNA) where: Base-Base interactions energy: -1020.787 where: short stacking energy: -401.148 Base-Backbone interact. energy: -0.508 local terms energy: -471.613922 where: bonds (distance) C4'-P energy: -88.006 bonds (distance) P-C4' energy: -93.310 flat angles C4'-P-C4' energy: -113.005 flat angles P-C4'-P energy: -59.843 tors. eta vs tors. theta energy: -117.451 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2194.450259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.450259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.185931 (E_RNA) where: Base-Base interactions energy: -1512.644 where: short stacking energy: -624.041 Base-Backbone interact. energy: -1.935 local terms energy: -684.606496 where: bonds (distance) C4'-P energy: -115.125 bonds (distance) P-C4' energy: -122.889 flat angles C4'-P-C4' energy: -145.356 flat angles P-C4'-P energy: -94.943 tors. eta vs tors. theta energy: -206.294 Dist. restrs. and SS energy: 4.736 (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: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2126.889653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.889653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.021527 (E_RNA) where: Base-Base interactions energy: -1478.583 where: short stacking energy: -593.325 Base-Backbone interact. energy: -4.868 local terms energy: -646.570601 where: bonds (distance) C4'-P energy: -114.719 bonds (distance) P-C4' energy: -130.566 flat angles C4'-P-C4' energy: -124.531 flat angles P-C4'-P energy: -93.863 tors. eta vs tors. theta energy: -182.892 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2061.780935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.780935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.376075 (E_RNA) where: Base-Base interactions energy: -1419.211 where: short stacking energy: -584.954 Base-Backbone interact. energy: 0.406 local terms energy: -645.571222 where: bonds (distance) C4'-P energy: -118.671 bonds (distance) P-C4' energy: -120.017 flat angles C4'-P-C4' energy: -129.441 flat angles P-C4'-P energy: -83.136 tors. eta vs tors. theta energy: -194.306 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1989.996197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.996197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.790678 (E_RNA) where: Base-Base interactions energy: -1371.262 where: short stacking energy: -546.549 Base-Backbone interact. energy: 0.229 local terms energy: -620.757854 where: bonds (distance) C4'-P energy: -121.421 bonds (distance) P-C4' energy: -122.524 flat angles C4'-P-C4' energy: -114.553 flat angles P-C4'-P energy: -90.384 tors. eta vs tors. theta energy: -171.876 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1865.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.774445 (E_RNA) where: Base-Base interactions energy: -1261.892 where: short stacking energy: -530.039 Base-Backbone interact. energy: 2.882 local terms energy: -614.764010 where: bonds (distance) C4'-P energy: -117.325 bonds (distance) P-C4' energy: -119.140 flat angles C4'-P-C4' energy: -128.979 flat angles P-C4'-P energy: -89.640 tors. eta vs tors. theta energy: -159.679 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1848.177016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.177016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.214945 (E_RNA) where: Base-Base interactions energy: -1262.413 where: short stacking energy: -495.314 Base-Backbone interact. energy: 4.396 local terms energy: -593.198273 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -114.668 flat angles C4'-P-C4' energy: -133.200 flat angles P-C4'-P energy: -88.700 tors. eta vs tors. theta energy: -159.590 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1736.950762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.950762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.378341 (E_RNA) where: Base-Base interactions energy: -1173.698 where: short stacking energy: -483.180 Base-Backbone interact. energy: 1.788 local terms energy: -568.467714 where: bonds (distance) C4'-P energy: -95.904 bonds (distance) P-C4' energy: -120.585 flat angles C4'-P-C4' energy: -126.297 flat angles P-C4'-P energy: -84.676 tors. eta vs tors. theta energy: -141.006 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1691.934411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.934411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.117392 (E_RNA) where: Base-Base interactions energy: -1166.575 where: short stacking energy: -477.706 Base-Backbone interact. energy: -2.765 local terms energy: -525.778115 where: bonds (distance) C4'-P energy: -98.538 bonds (distance) P-C4' energy: -116.477 flat angles C4'-P-C4' energy: -101.348 flat angles P-C4'-P energy: -65.508 tors. eta vs tors. theta energy: -143.908 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1568.546724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.546724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.695785 (E_RNA) where: Base-Base interactions energy: -1089.627 where: short stacking energy: -436.417 Base-Backbone interact. energy: -3.650 local terms energy: -480.419022 where: bonds (distance) C4'-P energy: -104.629 bonds (distance) P-C4' energy: -105.760 flat angles C4'-P-C4' energy: -98.017 flat angles P-C4'-P energy: -64.204 tors. eta vs tors. theta energy: -107.809 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1504.640405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.640405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.580885 (E_RNA) where: Base-Base interactions energy: -1021.139 where: short stacking energy: -431.167 Base-Backbone interact. energy: 4.913 local terms energy: -491.354963 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -102.719 flat angles C4'-P-C4' energy: -112.947 flat angles P-C4'-P energy: -73.196 tors. eta vs tors. theta energy: -112.539 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: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2181.872521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.872521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.060488 (E_RNA) where: Base-Base interactions energy: -1501.826 where: short stacking energy: -618.827 Base-Backbone interact. energy: -3.189 local terms energy: -679.045445 where: bonds (distance) C4'-P energy: -115.539 bonds (distance) P-C4' energy: -122.724 flat angles C4'-P-C4' energy: -137.982 flat angles P-C4'-P energy: -95.944 tors. eta vs tors. theta energy: -206.857 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: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2131.125301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.125301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.578118 (E_RNA) where: Base-Base interactions energy: -1463.674 where: short stacking energy: -610.753 Base-Backbone interact. energy: -1.459 local terms energy: -667.445291 where: bonds (distance) C4'-P energy: -120.135 bonds (distance) P-C4' energy: -124.195 flat angles C4'-P-C4' energy: -136.884 flat angles P-C4'-P energy: -93.151 tors. eta vs tors. theta energy: -193.081 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2066.353083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.353083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.465054 (E_RNA) where: Base-Base interactions energy: -1440.436 where: short stacking energy: -593.090 Base-Backbone interact. energy: 1.997 local terms energy: -631.026369 where: bonds (distance) C4'-P energy: -104.571 bonds (distance) P-C4' energy: -100.141 flat angles C4'-P-C4' energy: -137.780 flat angles P-C4'-P energy: -102.164 tors. eta vs tors. theta energy: -186.370 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1969.314452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.314452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.767723 (E_RNA) where: Base-Base interactions energy: -1362.184 where: short stacking energy: -564.430 Base-Backbone interact. energy: 0.137 local terms energy: -609.720108 where: bonds (distance) C4'-P energy: -111.185 bonds (distance) P-C4' energy: -97.988 flat angles C4'-P-C4' energy: -114.949 flat angles P-C4'-P energy: -107.108 tors. eta vs tors. theta energy: -178.490 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1868.579035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.579035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.035234 (E_RNA) where: Base-Base interactions energy: -1275.030 where: short stacking energy: -525.608 Base-Backbone interact. energy: -2.723 local terms energy: -596.282337 where: bonds (distance) C4'-P energy: -118.076 bonds (distance) P-C4' energy: -98.122 flat angles C4'-P-C4' energy: -132.683 flat angles P-C4'-P energy: -85.932 tors. eta vs tors. theta energy: -161.470 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1778.640697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.640697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.531065 (E_RNA) where: Base-Base interactions energy: -1211.952 where: short stacking energy: -493.596 Base-Backbone interact. energy: 0.222 local terms energy: -569.800858 where: bonds (distance) C4'-P energy: -101.096 bonds (distance) P-C4' energy: -119.005 flat angles C4'-P-C4' energy: -116.830 flat angles P-C4'-P energy: -77.754 tors. eta vs tors. theta energy: -155.116 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1714.353743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.353743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.066867 (E_RNA) where: Base-Base interactions energy: -1192.907 where: short stacking energy: -501.573 Base-Backbone interact. energy: -2.061 local terms energy: -524.098766 where: bonds (distance) C4'-P energy: -80.264 bonds (distance) P-C4' energy: -102.701 flat angles C4'-P-C4' energy: -121.199 flat angles P-C4'-P energy: -70.393 tors. eta vs tors. theta energy: -149.542 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1674.511970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.511970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.031836 (E_RNA) where: Base-Base interactions energy: -1150.146 where: short stacking energy: -470.300 Base-Backbone interact. energy: -2.469 local terms energy: -524.417011 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -109.541 flat angles C4'-P-C4' energy: -119.179 flat angles P-C4'-P energy: -72.245 tors. eta vs tors. theta energy: -129.097 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: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1534.914557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.914557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.788910 (E_RNA) where: Base-Base interactions energy: -1082.831 where: short stacking energy: -439.950 Base-Backbone interact. energy: -2.466 local terms energy: -452.491427 where: bonds (distance) C4'-P energy: -93.733 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -109.036 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -124.681 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1539.019379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.019379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.704147 (E_RNA) where: Base-Base interactions energy: -1072.993 where: short stacking energy: -447.715 Base-Backbone interact. energy: 2.049 local terms energy: -473.760568 where: bonds (distance) C4'-P energy: -102.599 bonds (distance) P-C4' energy: -77.248 flat angles C4'-P-C4' energy: -112.843 flat angles P-C4'-P energy: -66.029 tors. eta vs tors. theta energy: -115.041 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2211.040545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.040545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.097920 (E_RNA) where: Base-Base interactions energy: -1540.895 where: short stacking energy: -643.355 Base-Backbone interact. energy: -3.110 local terms energy: -669.092752 where: bonds (distance) C4'-P energy: -118.146 bonds (distance) P-C4' energy: -109.044 flat angles C4'-P-C4' energy: -136.502 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -208.143 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: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2120.869469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.869469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.371952 (E_RNA) where: Base-Base interactions energy: -1446.831 where: short stacking energy: -599.787 Base-Backbone interact. energy: -4.011 local terms energy: -673.530123 where: bonds (distance) C4'-P energy: -119.523 bonds (distance) P-C4' energy: -118.735 flat angles C4'-P-C4' energy: -140.826 flat angles P-C4'-P energy: -93.575 tors. eta vs tors. theta energy: -200.871 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: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2058.314935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.314935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.302355 (E_RNA) where: Base-Base interactions energy: -1403.693 where: short stacking energy: -583.705 Base-Backbone interact. energy: 5.817 local terms energy: -663.426078 where: bonds (distance) C4'-P energy: -114.388 bonds (distance) P-C4' energy: -125.835 flat angles C4'-P-C4' energy: -131.383 flat angles P-C4'-P energy: -97.596 tors. eta vs tors. theta energy: -194.223 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1978.600180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.600180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.013963 (E_RNA) where: Base-Base interactions energy: -1349.151 where: short stacking energy: -568.092 Base-Backbone interact. energy: 4.504 local terms energy: -637.367235 where: bonds (distance) C4'-P energy: -118.004 bonds (distance) P-C4' energy: -119.923 flat angles C4'-P-C4' energy: -128.467 flat angles P-C4'-P energy: -94.197 tors. eta vs tors. theta energy: -176.776 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1930.523261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.523261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.921127 (E_RNA) where: Base-Base interactions energy: -1313.753 where: short stacking energy: -559.495 Base-Backbone interact. energy: 0.490 local terms energy: -624.658195 where: bonds (distance) C4'-P energy: -101.483 bonds (distance) P-C4' energy: -129.565 flat angles C4'-P-C4' energy: -136.154 flat angles P-C4'-P energy: -81.753 tors. eta vs tors. theta energy: -175.704 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1825.191674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.191674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.958043 (E_RNA) where: Base-Base interactions energy: -1239.107 where: short stacking energy: -510.473 Base-Backbone interact. energy: -3.860 local terms energy: -584.991778 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -109.288 flat angles C4'-P-C4' energy: -138.605 flat angles P-C4'-P energy: -80.946 tors. eta vs tors. theta energy: -145.902 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: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1741.189796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.588417 (E_RNA) where: Base-Base interactions energy: -1200.607 where: short stacking energy: -479.245 Base-Backbone interact. energy: -1.920 local terms energy: -542.061593 where: bonds (distance) C4'-P energy: -100.603 bonds (distance) P-C4' energy: -111.649 flat angles C4'-P-C4' energy: -105.836 flat angles P-C4'-P energy: -76.620 tors. eta vs tors. theta energy: -147.354 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1639.813417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.813417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.825941 (E_RNA) where: Base-Base interactions energy: -1124.946 where: short stacking energy: -467.621 Base-Backbone interact. energy: -3.154 local terms energy: -514.726333 where: bonds (distance) C4'-P energy: -77.073 bonds (distance) P-C4' energy: -109.345 flat angles C4'-P-C4' energy: -123.288 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -139.820 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: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1521.703422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.703422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.562369 (E_RNA) where: Base-Base interactions energy: -1036.136 where: short stacking energy: -420.799 Base-Backbone interact. energy: 0.207 local terms energy: -494.633258 where: bonds (distance) C4'-P energy: -90.845 bonds (distance) P-C4' energy: -86.396 flat angles C4'-P-C4' energy: -119.496 flat angles P-C4'-P energy: -75.663 tors. eta vs tors. theta energy: -122.233 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1509.258265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.258265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.118623 (E_RNA) where: Base-Base interactions energy: -1015.369 where: short stacking energy: -419.109 Base-Backbone interact. energy: -1.686 local terms energy: -496.063813 where: bonds (distance) C4'-P energy: -113.600 bonds (distance) P-C4' energy: -107.693 flat angles C4'-P-C4' energy: -93.829 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -122.498 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2193.193289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.193289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.047617 (E_RNA) where: Base-Base interactions energy: -1497.875 where: short stacking energy: -615.603 Base-Backbone interact. energy: -1.865 local terms energy: -696.308095 where: bonds (distance) C4'-P energy: -121.070 bonds (distance) P-C4' energy: -125.238 flat angles C4'-P-C4' energy: -151.235 flat angles P-C4'-P energy: -93.409 tors. eta vs tors. theta energy: -205.356 Dist. restrs. and SS energy: 2.854 (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: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2149.861733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.861733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.457045 (E_RNA) where: Base-Base interactions energy: -1472.415 where: short stacking energy: -600.283 Base-Backbone interact. energy: -4.786 local terms energy: -674.256023 where: bonds (distance) C4'-P energy: -123.186 bonds (distance) P-C4' energy: -118.364 flat angles C4'-P-C4' energy: -141.852 flat angles P-C4'-P energy: -97.409 tors. eta vs tors. theta energy: -193.445 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2089.871064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.871064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.860284 (E_RNA) where: Base-Base interactions energy: -1434.746 where: short stacking energy: -602.264 Base-Backbone interact. energy: -2.166 local terms energy: -655.949216 where: bonds (distance) C4'-P energy: -110.050 bonds (distance) P-C4' energy: -127.529 flat angles C4'-P-C4' energy: -130.486 flat angles P-C4'-P energy: -96.479 tors. eta vs tors. theta energy: -191.405 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: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1966.790803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.790803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.225188 (E_RNA) where: Base-Base interactions energy: -1372.080 where: short stacking energy: -581.262 Base-Backbone interact. energy: -2.122 local terms energy: -596.022440 where: bonds (distance) C4'-P energy: -86.399 bonds (distance) P-C4' energy: -112.293 flat angles C4'-P-C4' energy: -138.081 flat angles P-C4'-P energy: -80.371 tors. eta vs tors. theta energy: -178.878 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1949.405452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.405452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.211218 (E_RNA) where: Base-Base interactions energy: -1344.277 where: short stacking energy: -549.973 Base-Backbone interact. energy: -0.620 local terms energy: -607.314400 where: bonds (distance) C4'-P energy: -125.054 bonds (distance) P-C4' energy: -112.528 flat angles C4'-P-C4' energy: -117.539 flat angles P-C4'-P energy: -70.782 tors. eta vs tors. theta energy: -181.412 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1829.752501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.752501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.775575 (E_RNA) where: Base-Base interactions energy: -1254.452 where: short stacking energy: -530.308 Base-Backbone interact. energy: -2.887 local terms energy: -575.436851 where: bonds (distance) C4'-P energy: -105.071 bonds (distance) P-C4' energy: -120.686 flat angles C4'-P-C4' energy: -127.013 flat angles P-C4'-P energy: -65.134 tors. eta vs tors. theta energy: -157.534 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1787.880877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.880877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.414606 (E_RNA) where: Base-Base interactions energy: -1256.180 where: short stacking energy: -529.082 Base-Backbone interact. energy: -3.695 local terms energy: -531.539385 where: bonds (distance) C4'-P energy: -98.479 bonds (distance) P-C4' energy: -92.718 flat angles C4'-P-C4' energy: -123.695 flat angles P-C4'-P energy: -63.823 tors. eta vs tors. theta energy: -152.825 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1677.269154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.269154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.052105 (E_RNA) where: Base-Base interactions energy: -1156.554 where: short stacking energy: -482.777 Base-Backbone interact. energy: -2.036 local terms energy: -521.462606 where: bonds (distance) C4'-P energy: -96.470 bonds (distance) P-C4' energy: -99.554 flat angles C4'-P-C4' energy: -111.041 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -139.730 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1602.154953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.154953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.618107 (E_RNA) where: Base-Base interactions energy: -1081.968 where: short stacking energy: -447.716 Base-Backbone interact. energy: -1.600 local terms energy: -529.049614 where: bonds (distance) C4'-P energy: -111.933 bonds (distance) P-C4' energy: -101.020 flat angles C4'-P-C4' energy: -93.178 flat angles P-C4'-P energy: -71.559 tors. eta vs tors. theta energy: -151.359 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1502.895121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.895121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.393559 (E_RNA) where: Base-Base interactions energy: -1013.822 where: short stacking energy: -439.044 Base-Backbone interact. energy: -1.512 local terms energy: -495.059432 where: bonds (distance) C4'-P energy: -85.055 bonds (distance) P-C4' energy: -105.231 flat angles C4'-P-C4' energy: -106.700 flat angles P-C4'-P energy: -75.176 tors. eta vs tors. theta energy: -122.898 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2189.960817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.960817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.433817 (E_RNA) where: Base-Base interactions energy: -1510.712 where: short stacking energy: -614.440 Base-Backbone interact. energy: -1.752 local terms energy: -680.969280 where: bonds (distance) C4'-P energy: -123.419 bonds (distance) P-C4' energy: -126.309 flat angles C4'-P-C4' energy: -146.161 flat angles P-C4'-P energy: -92.026 tors. eta vs tors. theta energy: -193.054 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: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2144.227965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.227965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.068449 (E_RNA) where: Base-Base interactions energy: -1439.489 where: short stacking energy: -629.226 Base-Backbone interact. energy: -1.795 local terms energy: -704.784212 where: bonds (distance) C4'-P energy: -133.007 bonds (distance) P-C4' energy: -128.966 flat angles C4'-P-C4' energy: -145.089 flat angles P-C4'-P energy: -105.040 tors. eta vs tors. theta energy: -192.682 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2108.737963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.737963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.352581 (E_RNA) where: Base-Base interactions energy: -1458.183 where: short stacking energy: -592.819 Base-Backbone interact. energy: -4.016 local terms energy: -650.153752 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -123.232 flat angles C4'-P-C4' energy: -138.842 flat angles P-C4'-P energy: -79.814 tors. eta vs tors. theta energy: -195.792 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1966.514036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.514036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.248434 (E_RNA) where: Base-Base interactions energy: -1358.242 where: short stacking energy: -569.494 Base-Backbone interact. energy: -1.223 local terms energy: -610.783191 where: bonds (distance) C4'-P energy: -110.720 bonds (distance) P-C4' energy: -109.080 flat angles C4'-P-C4' energy: -126.247 flat angles P-C4'-P energy: -88.225 tors. eta vs tors. theta energy: -176.511 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1898.338861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.338861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.636616 (E_RNA) where: Base-Base interactions energy: -1293.561 where: short stacking energy: -547.012 Base-Backbone interact. energy: -1.740 local terms energy: -605.335299 where: bonds (distance) C4'-P energy: -110.283 bonds (distance) P-C4' energy: -113.184 flat angles C4'-P-C4' energy: -132.530 flat angles P-C4'-P energy: -81.426 tors. eta vs tors. theta energy: -167.913 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1819.107502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.107502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.001011 (E_RNA) where: Base-Base interactions energy: -1241.959 where: short stacking energy: -519.099 Base-Backbone interact. energy: -2.476 local terms energy: -578.565419 where: bonds (distance) C4'-P energy: -114.339 bonds (distance) P-C4' energy: -103.360 flat angles C4'-P-C4' energy: -129.279 flat angles P-C4'-P energy: -76.165 tors. eta vs tors. theta energy: -155.423 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1790.649818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.649818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.533733 (E_RNA) where: Base-Base interactions energy: -1205.436 where: short stacking energy: -513.873 Base-Backbone interact. energy: -0.514 local terms energy: -588.584380 where: bonds (distance) C4'-P energy: -121.891 bonds (distance) P-C4' energy: -105.654 flat angles C4'-P-C4' energy: -134.188 flat angles P-C4'-P energy: -67.793 tors. eta vs tors. theta energy: -159.059 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1655.773763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.773763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.927795 (E_RNA) where: Base-Base interactions energy: -1141.185 where: short stacking energy: -454.551 Base-Backbone interact. energy: -1.046 local terms energy: -519.696877 where: bonds (distance) C4'-P energy: -94.310 bonds (distance) P-C4' energy: -103.342 flat angles C4'-P-C4' energy: -120.119 flat angles P-C4'-P energy: -71.764 tors. eta vs tors. theta energy: -130.161 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1650.069111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.069111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.364779 (E_RNA) where: Base-Base interactions energy: -1129.056 where: short stacking energy: -478.477 Base-Backbone interact. energy: 1.046 local terms energy: -526.354614 where: bonds (distance) C4'-P energy: -92.567 bonds (distance) P-C4' energy: -87.097 flat angles C4'-P-C4' energy: -122.785 flat angles P-C4'-P energy: -74.241 tors. eta vs tors. theta energy: -149.666 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1459.005481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.005481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.325436 (E_RNA) where: Base-Base interactions energy: -1005.143 where: short stacking energy: -395.913 Base-Backbone interact. energy: 4.859 local terms energy: -472.041049 where: bonds (distance) C4'-P energy: -93.876 bonds (distance) P-C4' energy: -77.720 flat angles C4'-P-C4' energy: -104.628 flat angles P-C4'-P energy: -74.502 tors. eta vs tors. theta energy: -121.315 Dist. restrs. and SS energy: 13.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2179.219071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.219071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.696781 (E_RNA) where: Base-Base interactions energy: -1496.693 where: short stacking energy: -624.773 Base-Backbone interact. energy: -5.258 local terms energy: -679.745306 where: bonds (distance) C4'-P energy: -134.924 bonds (distance) P-C4' energy: -111.293 flat angles C4'-P-C4' energy: -146.478 flat angles P-C4'-P energy: -92.108 tors. eta vs tors. theta energy: -194.943 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2159.274092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.274092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.399765 (E_RNA) where: Base-Base interactions energy: -1474.253 where: short stacking energy: -625.364 Base-Backbone interact. energy: 0.608 local terms energy: -687.754857 where: bonds (distance) C4'-P energy: -118.849 bonds (distance) P-C4' energy: -116.513 flat angles C4'-P-C4' energy: -154.727 flat angles P-C4'-P energy: -96.491 tors. eta vs tors. theta energy: -201.175 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2120.728340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.728340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.094464 (E_RNA) where: Base-Base interactions energy: -1483.305 where: short stacking energy: -596.210 Base-Backbone interact. energy: -1.358 local terms energy: -639.431330 where: bonds (distance) C4'-P energy: -99.479 bonds (distance) P-C4' energy: -126.299 flat angles C4'-P-C4' energy: -129.131 flat angles P-C4'-P energy: -90.439 tors. eta vs tors. theta energy: -194.083 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1988.176770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.176770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.532155 (E_RNA) where: Base-Base interactions energy: -1378.855 where: short stacking energy: -574.397 Base-Backbone interact. energy: -3.078 local terms energy: -608.599166 where: bonds (distance) C4'-P energy: -100.153 bonds (distance) P-C4' energy: -118.921 flat angles C4'-P-C4' energy: -132.407 flat angles P-C4'-P energy: -82.435 tors. eta vs tors. theta energy: -174.683 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: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1886.783263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.783263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.143776 (E_RNA) where: Base-Base interactions energy: -1302.807 where: short stacking energy: -536.367 Base-Backbone interact. energy: -1.761 local terms energy: -584.576157 where: bonds (distance) C4'-P energy: -100.966 bonds (distance) P-C4' energy: -107.394 flat angles C4'-P-C4' energy: -132.667 flat angles P-C4'-P energy: -84.636 tors. eta vs tors. theta energy: -158.913 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1856.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.118340 (E_RNA) where: Base-Base interactions energy: -1267.006 where: short stacking energy: -528.756 Base-Backbone interact. energy: 0.602 local terms energy: -593.713592 where: bonds (distance) C4'-P energy: -104.347 bonds (distance) P-C4' energy: -126.681 flat angles C4'-P-C4' energy: -128.234 flat angles P-C4'-P energy: -75.440 tors. eta vs tors. theta energy: -159.013 Dist. restrs. and SS energy: 3.394 (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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1766.969491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.969491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.019952 (E_RNA) where: Base-Base interactions energy: -1208.993 where: short stacking energy: -511.534 Base-Backbone interact. energy: -0.955 local terms energy: -560.071198 where: bonds (distance) C4'-P energy: -88.403 bonds (distance) P-C4' energy: -116.777 flat angles C4'-P-C4' energy: -117.075 flat angles P-C4'-P energy: -79.649 tors. eta vs tors. theta energy: -158.166 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1651.872397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.872397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.360879 (E_RNA) where: Base-Base interactions energy: -1139.198 where: short stacking energy: -475.222 Base-Backbone interact. energy: -4.378 local terms energy: -511.784980 where: bonds (distance) C4'-P energy: -74.454 bonds (distance) P-C4' energy: -101.008 flat angles C4'-P-C4' energy: -120.638 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -137.595 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1573.248381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.248381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.698848 (E_RNA) where: Base-Base interactions energy: -1093.985 where: short stacking energy: -443.633 Base-Backbone interact. energy: -1.713 local terms energy: -482.000592 where: bonds (distance) C4'-P energy: -88.260 bonds (distance) P-C4' energy: -101.025 flat angles C4'-P-C4' energy: -105.399 flat angles P-C4'-P energy: -62.595 tors. eta vs tors. theta energy: -124.722 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1431.029619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.029619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.328325 (E_RNA) where: Base-Base interactions energy: -988.355 where: short stacking energy: -402.875 Base-Backbone interact. energy: 6.864 local terms energy: -456.836962 where: bonds (distance) C4'-P energy: -79.290 bonds (distance) P-C4' energy: -99.763 flat angles C4'-P-C4' energy: -109.874 flat angles P-C4'-P energy: -72.158 tors. eta vs tors. theta energy: -95.752 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2196.780924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.780924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.343548 (E_RNA) where: Base-Base interactions energy: -1509.213 where: short stacking energy: -634.782 Base-Backbone interact. energy: -0.632 local terms energy: -688.498078 where: bonds (distance) C4'-P energy: -121.980 bonds (distance) P-C4' energy: -120.985 flat angles C4'-P-C4' energy: -148.189 flat angles P-C4'-P energy: -96.392 tors. eta vs tors. theta energy: -200.952 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2147.801493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.801493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.193434 (E_RNA) where: Base-Base interactions energy: -1460.586 where: short stacking energy: -604.677 Base-Backbone interact. energy: -3.715 local terms energy: -685.893052 where: bonds (distance) C4'-P energy: -126.157 bonds (distance) P-C4' energy: -127.852 flat angles C4'-P-C4' energy: -134.446 flat angles P-C4'-P energy: -100.885 tors. eta vs tors. theta energy: -196.554 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2089.594499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.594499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.949808 (E_RNA) where: Base-Base interactions energy: -1470.305 where: short stacking energy: -609.964 Base-Backbone interact. energy: -2.445 local terms energy: -621.200011 where: bonds (distance) C4'-P energy: -119.814 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -137.750 flat angles P-C4'-P energy: -86.008 tors. eta vs tors. theta energy: -185.832 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1973.259547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.259547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.218655 (E_RNA) where: Base-Base interactions energy: -1336.292 where: short stacking energy: -571.094 Base-Backbone interact. energy: 4.475 local terms energy: -644.401181 where: bonds (distance) C4'-P energy: -122.210 bonds (distance) P-C4' energy: -127.797 flat angles C4'-P-C4' energy: -129.828 flat angles P-C4'-P energy: -87.719 tors. eta vs tors. theta energy: -176.847 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1891.585244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.585244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.970415 (E_RNA) where: Base-Base interactions energy: -1281.071 where: short stacking energy: -513.216 Base-Backbone interact. energy: -2.225 local terms energy: -611.673701 where: bonds (distance) C4'-P energy: -116.970 bonds (distance) P-C4' energy: -131.429 flat angles C4'-P-C4' energy: -120.095 flat angles P-C4'-P energy: -76.383 tors. eta vs tors. theta energy: -166.797 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1852.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.541222 (E_RNA) where: Base-Base interactions energy: -1233.688 where: short stacking energy: -521.410 Base-Backbone interact. energy: -1.512 local terms energy: -619.341090 where: bonds (distance) C4'-P energy: -108.190 bonds (distance) P-C4' energy: -127.012 flat angles C4'-P-C4' energy: -131.291 flat angles P-C4'-P energy: -86.473 tors. eta vs tors. theta energy: -166.376 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1743.290931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.290931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.417900 (E_RNA) where: Base-Base interactions energy: -1197.161 where: short stacking energy: -499.391 Base-Backbone interact. energy: -0.612 local terms energy: -551.645024 where: bonds (distance) C4'-P energy: -106.907 bonds (distance) P-C4' energy: -99.137 flat angles C4'-P-C4' energy: -124.131 flat angles P-C4'-P energy: -73.855 tors. eta vs tors. theta energy: -147.614 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1592.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.716467 (E_RNA) where: Base-Base interactions energy: -1111.081 where: short stacking energy: -452.642 Base-Backbone interact. energy: -0.890 local terms energy: -486.745447 where: bonds (distance) C4'-P energy: -101.320 bonds (distance) P-C4' energy: -97.833 flat angles C4'-P-C4' energy: -96.245 flat angles P-C4'-P energy: -66.130 tors. eta vs tors. theta energy: -125.217 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1573.902505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.902505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.375768 (E_RNA) where: Base-Base interactions energy: -1090.228 where: short stacking energy: -437.038 Base-Backbone interact. energy: -0.844 local terms energy: -487.304122 where: bonds (distance) C4'-P energy: -101.661 bonds (distance) P-C4' energy: -87.230 flat angles C4'-P-C4' energy: -116.705 flat angles P-C4'-P energy: -59.628 tors. eta vs tors. theta energy: -122.079 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1495.945472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.945472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.761089 (E_RNA) where: Base-Base interactions energy: -1018.051 where: short stacking energy: -404.012 Base-Backbone interact. energy: 0.594 local terms energy: -483.303551 where: bonds (distance) C4'-P energy: -101.467 bonds (distance) P-C4' energy: -80.607 flat angles C4'-P-C4' energy: -107.457 flat angles P-C4'-P energy: -66.883 tors. eta vs tors. theta energy: -126.889 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: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2192.819951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.819951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.638602 (E_RNA) where: Base-Base interactions energy: -1485.871 where: short stacking energy: -628.037 Base-Backbone interact. energy: -0.865 local terms energy: -707.902977 where: bonds (distance) C4'-P energy: -131.078 bonds (distance) P-C4' energy: -126.662 flat angles C4'-P-C4' energy: -140.213 flat angles P-C4'-P energy: -100.388 tors. eta vs tors. theta energy: -209.562 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2166.920332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.920332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.083241 (E_RNA) where: Base-Base interactions energy: -1492.816 where: short stacking energy: -636.210 Base-Backbone interact. energy: 0.089 local terms energy: -677.355727 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -120.801 flat angles C4'-P-C4' energy: -142.784 flat angles P-C4'-P energy: -92.139 tors. eta vs tors. theta energy: -197.614 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2130.440816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.440816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.892763 (E_RNA) where: Base-Base interactions energy: -1492.264 where: short stacking energy: -591.106 Base-Backbone interact. energy: -3.760 local terms energy: -637.868743 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -122.749 flat angles C4'-P-C4' energy: -140.888 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -191.683 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1974.745041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.745041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.838477 (E_RNA) where: Base-Base interactions energy: -1355.977 where: short stacking energy: -567.724 Base-Backbone interact. energy: -0.239 local terms energy: -620.622552 where: bonds (distance) C4'-P energy: -108.298 bonds (distance) P-C4' energy: -105.078 flat angles C4'-P-C4' energy: -128.807 flat angles P-C4'-P energy: -102.284 tors. eta vs tors. theta energy: -176.156 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1877.938133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.938133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.910953 (E_RNA) where: Base-Base interactions energy: -1296.072 where: short stacking energy: -550.950 Base-Backbone interact. energy: -1.637 local terms energy: -583.201953 where: bonds (distance) C4'-P energy: -102.931 bonds (distance) P-C4' energy: -103.091 flat angles C4'-P-C4' energy: -125.709 flat angles P-C4'-P energy: -81.070 tors. eta vs tors. theta energy: -170.401 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1822.978022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.978022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.265804 (E_RNA) where: Base-Base interactions energy: -1255.003 where: short stacking energy: -503.807 Base-Backbone interact. energy: -0.753 local terms energy: -570.509591 where: bonds (distance) C4'-P energy: -98.602 bonds (distance) P-C4' energy: -101.406 flat angles C4'-P-C4' energy: -123.881 flat angles P-C4'-P energy: -77.198 tors. eta vs tors. theta energy: -169.422 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1691.062760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.062760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.235646 (E_RNA) where: Base-Base interactions energy: -1136.259 where: short stacking energy: -468.755 Base-Backbone interact. energy: -2.422 local terms energy: -555.554334 where: bonds (distance) C4'-P energy: -90.936 bonds (distance) P-C4' energy: -121.929 flat angles C4'-P-C4' energy: -124.355 flat angles P-C4'-P energy: -82.431 tors. eta vs tors. theta energy: -135.904 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1650.043069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.043069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.464260 (E_RNA) where: Base-Base interactions energy: -1105.040 where: short stacking energy: -443.826 Base-Backbone interact. energy: -2.481 local terms energy: -549.942582 where: bonds (distance) C4'-P energy: -108.351 bonds (distance) P-C4' energy: -114.874 flat angles C4'-P-C4' energy: -114.257 flat angles P-C4'-P energy: -68.770 tors. eta vs tors. theta energy: -143.691 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1554.101852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.101852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.927154 (E_RNA) where: Base-Base interactions energy: -1057.461 where: short stacking energy: -423.564 Base-Backbone interact. energy: -2.794 local terms energy: -499.672791 where: bonds (distance) C4'-P energy: -96.571 bonds (distance) P-C4' energy: -109.729 flat angles C4'-P-C4' energy: -119.443 flat angles P-C4'-P energy: -60.314 tors. eta vs tors. theta energy: -113.617 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1411.423953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.423953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.070201 (E_RNA) where: Base-Base interactions energy: -967.409 where: short stacking energy: -390.206 Base-Backbone interact. energy: 2.032 local terms energy: -455.692982 where: bonds (distance) C4'-P energy: -89.152 bonds (distance) P-C4' energy: -107.441 flat angles C4'-P-C4' energy: -107.060 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: 9.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2180.605397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.605397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.889386 (E_RNA) where: Base-Base interactions energy: -1499.008 where: short stacking energy: -617.500 Base-Backbone interact. energy: -0.606 local terms energy: -684.275407 where: bonds (distance) C4'-P energy: -117.381 bonds (distance) P-C4' energy: -131.605 flat angles C4'-P-C4' energy: -140.211 flat angles P-C4'-P energy: -91.436 tors. eta vs tors. theta energy: -203.643 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2168.186342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.186342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.366812 (E_RNA) where: Base-Base interactions energy: -1495.107 where: short stacking energy: -624.833 Base-Backbone interact. energy: -0.754 local terms energy: -676.505090 where: bonds (distance) C4'-P energy: -135.077 bonds (distance) P-C4' energy: -122.987 flat angles C4'-P-C4' energy: -128.967 flat angles P-C4'-P energy: -100.041 tors. eta vs tors. theta energy: -189.433 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: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2099.862490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.862490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.465351 (E_RNA) where: Base-Base interactions energy: -1451.462 where: short stacking energy: -596.519 Base-Backbone interact. energy: -0.176 local terms energy: -649.827547 where: bonds (distance) C4'-P energy: -105.322 bonds (distance) P-C4' energy: -112.559 flat angles C4'-P-C4' energy: -138.363 flat angles P-C4'-P energy: -105.014 tors. eta vs tors. theta energy: -188.569 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2000.289670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.289670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.960796 (E_RNA) where: Base-Base interactions energy: -1384.584 where: short stacking energy: -575.944 Base-Backbone interact. energy: -4.802 local terms energy: -613.574354 where: bonds (distance) C4'-P energy: -107.426 bonds (distance) P-C4' energy: -114.618 flat angles C4'-P-C4' energy: -132.751 flat angles P-C4'-P energy: -78.401 tors. eta vs tors. theta energy: -180.379 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1878.634356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.634356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.704026 (E_RNA) where: Base-Base interactions energy: -1286.717 where: short stacking energy: -530.293 Base-Backbone interact. energy: -3.826 local terms energy: -590.160726 where: bonds (distance) C4'-P energy: -103.762 bonds (distance) P-C4' energy: -111.975 flat angles C4'-P-C4' energy: -122.112 flat angles P-C4'-P energy: -89.041 tors. eta vs tors. theta energy: -163.271 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1818.247918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.247918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.402382 (E_RNA) where: Base-Base interactions energy: -1260.595 where: short stacking energy: -542.327 Base-Backbone interact. energy: -1.989 local terms energy: -559.817853 where: bonds (distance) C4'-P energy: -91.339 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -129.995 flat angles P-C4'-P energy: -85.125 tors. eta vs tors. theta energy: -158.972 Dist. restrs. and SS energy: 4.154 (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: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1677.864002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.864002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.179097 (E_RNA) where: Base-Base interactions energy: -1158.788 where: short stacking energy: -505.604 Base-Backbone interact. energy: 2.502 local terms energy: -524.894060 where: bonds (distance) C4'-P energy: -95.127 bonds (distance) P-C4' energy: -88.754 flat angles C4'-P-C4' energy: -120.898 flat angles P-C4'-P energy: -81.887 tors. eta vs tors. theta energy: -138.228 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1595.731157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.731157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.844135 (E_RNA) where: Base-Base interactions energy: -1075.546 where: short stacking energy: -437.683 Base-Backbone interact. energy: -1.894 local terms energy: -524.404528 where: bonds (distance) C4'-P energy: -102.858 bonds (distance) P-C4' energy: -101.364 flat angles C4'-P-C4' energy: -106.877 flat angles P-C4'-P energy: -79.201 tors. eta vs tors. theta energy: -134.105 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1550.819133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.819133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.914693 (E_RNA) where: Base-Base interactions energy: -1083.809 where: short stacking energy: -454.922 Base-Backbone interact. energy: 0.866 local terms energy: -472.971672 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -80.881 flat angles C4'-P-C4' energy: -103.490 flat angles P-C4'-P energy: -60.200 tors. eta vs tors. theta energy: -133.621 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1466.694409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.694409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.772917 (E_RNA) where: Base-Base interactions energy: -1036.311 where: short stacking energy: -414.201 Base-Backbone interact. energy: -3.352 local terms energy: -438.110754 where: bonds (distance) C4'-P energy: -80.710 bonds (distance) P-C4' energy: -99.263 flat angles C4'-P-C4' energy: -99.917 flat angles P-C4'-P energy: -59.970 tors. eta vs tors. theta energy: -98.251 Dist. restrs. and SS energy: 11.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2176.833023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.833023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.752729 (E_RNA) where: Base-Base interactions energy: -1519.821 where: short stacking energy: -628.895 Base-Backbone interact. energy: -1.434 local terms energy: -659.497388 where: bonds (distance) C4'-P energy: -109.300 bonds (distance) P-C4' energy: -117.044 flat angles C4'-P-C4' energy: -147.487 flat angles P-C4'-P energy: -95.836 tors. eta vs tors. theta energy: -189.831 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2172.801432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.801432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.680240 (E_RNA) where: Base-Base interactions energy: -1503.737 where: short stacking energy: -624.529 Base-Backbone interact. energy: -3.812 local terms energy: -669.131014 where: bonds (distance) C4'-P energy: -134.177 bonds (distance) P-C4' energy: -129.361 flat angles C4'-P-C4' energy: -127.434 flat angles P-C4'-P energy: -79.619 tors. eta vs tors. theta energy: -198.539 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2111.842544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.842544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.343674 (E_RNA) where: Base-Base interactions energy: -1484.824 where: short stacking energy: -599.136 Base-Backbone interact. energy: -1.949 local terms energy: -627.570541 where: bonds (distance) C4'-P energy: -113.770 bonds (distance) P-C4' energy: -117.977 flat angles C4'-P-C4' energy: -133.876 flat angles P-C4'-P energy: -87.025 tors. eta vs tors. theta energy: -174.922 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2021.169555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.169555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.167150 (E_RNA) where: Base-Base interactions energy: -1403.097 where: short stacking energy: -603.682 Base-Backbone interact. energy: 0.262 local terms energy: -620.331940 where: bonds (distance) C4'-P energy: -94.626 bonds (distance) P-C4' energy: -117.263 flat angles C4'-P-C4' energy: -133.442 flat angles P-C4'-P energy: -87.841 tors. eta vs tors. theta energy: -187.160 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1867.600060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.600060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.533089 (E_RNA) where: Base-Base interactions energy: -1282.427 where: short stacking energy: -551.998 Base-Backbone interact. energy: -0.261 local terms energy: -586.844883 where: bonds (distance) C4'-P energy: -93.668 bonds (distance) P-C4' energy: -113.202 flat angles C4'-P-C4' energy: -135.797 flat angles P-C4'-P energy: -79.215 tors. eta vs tors. theta energy: -164.962 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1835.322514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.322514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.632905 (E_RNA) where: Base-Base interactions energy: -1245.732 where: short stacking energy: -524.597 Base-Backbone interact. energy: -0.509 local terms energy: -591.391484 where: bonds (distance) C4'-P energy: -103.300 bonds (distance) P-C4' energy: -119.092 flat angles C4'-P-C4' energy: -136.983 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -155.597 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: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1715.163407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.163407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.205295 (E_RNA) where: Base-Base interactions energy: -1161.545 where: short stacking energy: -480.796 Base-Backbone interact. energy: -4.000 local terms energy: -560.660704 where: bonds (distance) C4'-P energy: -118.226 bonds (distance) P-C4' energy: -106.193 flat angles C4'-P-C4' energy: -125.987 flat angles P-C4'-P energy: -66.181 tors. eta vs tors. theta energy: -144.073 Dist. restrs. and SS energy: 11.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1636.714630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.714630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.133904 (E_RNA) where: Base-Base interactions energy: -1152.568 where: short stacking energy: -462.895 Base-Backbone interact. energy: 2.560 local terms energy: -491.125332 where: bonds (distance) C4'-P energy: -85.503 bonds (distance) P-C4' energy: -86.531 flat angles C4'-P-C4' energy: -111.077 flat angles P-C4'-P energy: -68.367 tors. eta vs tors. theta energy: -139.648 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1585.356165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.356165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.891429 (E_RNA) where: Base-Base interactions energy: -1074.632 where: short stacking energy: -429.665 Base-Backbone interact. energy: 2.012 local terms energy: -518.271894 where: bonds (distance) C4'-P energy: -99.186 bonds (distance) P-C4' energy: -98.271 flat angles C4'-P-C4' energy: -124.123 flat angles P-C4'-P energy: -67.671 tors. eta vs tors. theta energy: -129.020 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1495.920130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.031718 (E_RNA) where: Base-Base interactions energy: -1008.961 where: short stacking energy: -414.410 Base-Backbone interact. energy: -0.448 local terms energy: -494.622372 where: bonds (distance) C4'-P energy: -94.859 bonds (distance) P-C4' energy: -85.082 flat angles C4'-P-C4' energy: -108.274 flat angles P-C4'-P energy: -89.694 tors. eta vs tors. theta energy: -116.714 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: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2156.556068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.556068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.106678 (E_RNA) where: Base-Base interactions energy: -1502.685 where: short stacking energy: -609.361 Base-Backbone interact. energy: -1.569 local terms energy: -655.852864 where: bonds (distance) C4'-P energy: -113.752 bonds (distance) P-C4' energy: -110.532 flat angles C4'-P-C4' energy: -143.373 flat angles P-C4'-P energy: -105.605 tors. eta vs tors. theta energy: -182.591 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2172.621590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.621590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.641948 (E_RNA) where: Base-Base interactions energy: -1491.128 where: short stacking energy: -622.265 Base-Backbone interact. energy: -1.808 local terms energy: -681.705890 where: bonds (distance) C4'-P energy: -119.837 bonds (distance) P-C4' energy: -109.766 flat angles C4'-P-C4' energy: -145.564 flat angles P-C4'-P energy: -106.225 tors. eta vs tors. theta energy: -200.314 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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2118.421700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.421700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.740207 (E_RNA) where: Base-Base interactions energy: -1479.445 where: short stacking energy: -603.732 Base-Backbone interact. energy: 2.465 local terms energy: -645.759776 where: bonds (distance) C4'-P energy: -105.906 bonds (distance) P-C4' energy: -125.850 flat angles C4'-P-C4' energy: -145.922 flat angles P-C4'-P energy: -84.366 tors. eta vs tors. theta energy: -183.716 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2028.643952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.643952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.535138 (E_RNA) where: Base-Base interactions energy: -1395.759 where: short stacking energy: -583.659 Base-Backbone interact. energy: -2.017 local terms energy: -633.759192 where: bonds (distance) C4'-P energy: -124.315 bonds (distance) P-C4' energy: -110.852 flat angles C4'-P-C4' energy: -125.366 flat angles P-C4'-P energy: -87.014 tors. eta vs tors. theta energy: -186.212 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1852.449485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.449485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.820279 (E_RNA) where: Base-Base interactions energy: -1275.724 where: short stacking energy: -526.251 Base-Backbone interact. energy: -0.694 local terms energy: -579.402063 where: bonds (distance) C4'-P energy: -108.203 bonds (distance) P-C4' energy: -108.956 flat angles C4'-P-C4' energy: -127.109 flat angles P-C4'-P energy: -78.912 tors. eta vs tors. theta energy: -156.222 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1760.499499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.499499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.366998 (E_RNA) where: Base-Base interactions energy: -1205.275 where: short stacking energy: -494.350 Base-Backbone interact. energy: -3.775 local terms energy: -554.316443 where: bonds (distance) C4'-P energy: -108.706 bonds (distance) P-C4' energy: -99.165 flat angles C4'-P-C4' energy: -129.584 flat angles P-C4'-P energy: -59.447 tors. eta vs tors. theta energy: -157.414 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1762.531832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.531832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.110447 (E_RNA) where: Base-Base interactions energy: -1169.587 where: short stacking energy: -491.225 Base-Backbone interact. energy: -1.534 local terms energy: -593.989537 where: bonds (distance) C4'-P energy: -118.431 bonds (distance) P-C4' energy: -120.460 flat angles C4'-P-C4' energy: -122.141 flat angles P-C4'-P energy: -84.823 tors. eta vs tors. theta energy: -148.134 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1632.120790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.120790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.186316 (E_RNA) where: Base-Base interactions energy: -1116.030 where: short stacking energy: -443.796 Base-Backbone interact. energy: -2.798 local terms energy: -516.358291 where: bonds (distance) C4'-P energy: -88.756 bonds (distance) P-C4' energy: -98.263 flat angles C4'-P-C4' energy: -112.874 flat angles P-C4'-P energy: -78.381 tors. eta vs tors. theta energy: -138.084 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1564.652220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.652220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.974521 (E_RNA) where: Base-Base interactions energy: -1105.703 where: short stacking energy: -440.532 Base-Backbone interact. energy: -2.753 local terms energy: -461.518980 where: bonds (distance) C4'-P energy: -83.673 bonds (distance) P-C4' energy: -79.978 flat angles C4'-P-C4' energy: -120.488 flat angles P-C4'-P energy: -57.852 tors. eta vs tors. theta energy: -119.528 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1460.881007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.881007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.318811 (E_RNA) where: Base-Base interactions energy: -1025.590 where: short stacking energy: -425.741 Base-Backbone interact. energy: -0.944 local terms energy: -454.785332 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -71.877 flat angles C4'-P-C4' energy: -110.825 flat angles P-C4'-P energy: -65.639 tors. eta vs tors. theta energy: -117.273 Dist. restrs. and SS energy: 20.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2227.842253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.842253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.257456 (E_RNA) where: Base-Base interactions energy: -1536.018 where: short stacking energy: -615.095 Base-Backbone interact. energy: -3.721 local terms energy: -690.518414 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -115.963 flat angles C4'-P-C4' energy: -148.948 flat angles P-C4'-P energy: -100.382 tors. eta vs tors. theta energy: -202.697 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2140.336557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.336557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.041787 (E_RNA) where: Base-Base interactions energy: -1491.444 where: short stacking energy: -613.662 Base-Backbone interact. energy: 0.789 local terms energy: -653.386254 where: bonds (distance) C4'-P energy: -107.764 bonds (distance) P-C4' energy: -129.669 flat angles C4'-P-C4' energy: -135.966 flat angles P-C4'-P energy: -83.775 tors. eta vs tors. theta energy: -196.212 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: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2131.543072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.543072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.422794 (E_RNA) where: Base-Base interactions energy: -1503.104 where: short stacking energy: -600.474 Base-Backbone interact. energy: -2.219 local terms energy: -630.100549 where: bonds (distance) C4'-P energy: -109.011 bonds (distance) P-C4' energy: -112.076 flat angles C4'-P-C4' energy: -122.064 flat angles P-C4'-P energy: -93.445 tors. eta vs tors. theta energy: -193.505 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: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2019.777711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.777711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.874864 (E_RNA) where: Base-Base interactions energy: -1405.126 where: short stacking energy: -584.290 Base-Backbone interact. energy: -1.663 local terms energy: -615.085191 where: bonds (distance) C4'-P energy: -105.185 bonds (distance) P-C4' energy: -106.128 flat angles C4'-P-C4' energy: -141.008 flat angles P-C4'-P energy: -91.409 tors. eta vs tors. theta energy: -171.355 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1900.303379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.303379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.045370 (E_RNA) where: Base-Base interactions energy: -1293.383 where: short stacking energy: -537.671 Base-Backbone interact. energy: -2.776 local terms energy: -607.886192 where: bonds (distance) C4'-P energy: -108.796 bonds (distance) P-C4' energy: -109.428 flat angles C4'-P-C4' energy: -137.046 flat angles P-C4'-P energy: -82.751 tors. eta vs tors. theta energy: -169.866 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: 186 Temperature: 1.150000 Total energy: -1771.638401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.638401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.521504 (E_RNA) where: Base-Base interactions energy: -1208.772 where: short stacking energy: -480.945 Base-Backbone interact. energy: -0.408 local terms energy: -567.341110 where: bonds (distance) C4'-P energy: -113.752 bonds (distance) P-C4' energy: -98.352 flat angles C4'-P-C4' energy: -131.254 flat angles P-C4'-P energy: -84.983 tors. eta vs tors. theta energy: -139.000 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1761.758740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.758740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.839864 (E_RNA) where: Base-Base interactions energy: -1218.980 where: short stacking energy: -503.044 Base-Backbone interact. energy: -1.003 local terms energy: -546.857479 where: bonds (distance) C4'-P energy: -96.299 bonds (distance) P-C4' energy: -121.896 flat angles C4'-P-C4' energy: -104.402 flat angles P-C4'-P energy: -73.890 tors. eta vs tors. theta energy: -150.370 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1690.000605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.000605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.390060 (E_RNA) where: Base-Base interactions energy: -1153.594 where: short stacking energy: -467.533 Base-Backbone interact. energy: 1.627 local terms energy: -541.423488 where: bonds (distance) C4'-P energy: -83.086 bonds (distance) P-C4' energy: -113.526 flat angles C4'-P-C4' energy: -114.847 flat angles P-C4'-P energy: -86.266 tors. eta vs tors. theta energy: -143.698 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1601.399543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.399543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.745177 (E_RNA) where: Base-Base interactions energy: -1112.211 where: short stacking energy: -464.166 Base-Backbone interact. energy: -1.102 local terms energy: -492.432787 where: bonds (distance) C4'-P energy: -76.414 bonds (distance) P-C4' energy: -87.837 flat angles C4'-P-C4' energy: -102.227 flat angles P-C4'-P energy: -85.197 tors. eta vs tors. theta energy: -140.758 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1462.965923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.965923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.740857 (E_RNA) where: Base-Base interactions energy: -1007.638 where: short stacking energy: -400.284 Base-Backbone interact. energy: -0.316 local terms energy: -465.786431 where: bonds (distance) C4'-P energy: -92.717 bonds (distance) P-C4' energy: -104.544 flat angles C4'-P-C4' energy: -100.470 flat angles P-C4'-P energy: -63.602 tors. eta vs tors. theta energy: -104.453 Dist. restrs. and SS energy: 10.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2232.705553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.705553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.102692 (E_RNA) where: Base-Base interactions energy: -1529.863 where: short stacking energy: -624.145 Base-Backbone interact. energy: -3.087 local terms energy: -703.152554 where: bonds (distance) C4'-P energy: -129.465 bonds (distance) P-C4' energy: -119.735 flat angles C4'-P-C4' energy: -149.212 flat angles P-C4'-P energy: -100.837 tors. eta vs tors. theta energy: -203.904 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2138.467467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.467467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.018254 (E_RNA) where: Base-Base interactions energy: -1486.137 where: short stacking energy: -623.123 Base-Backbone interact. energy: 0.355 local terms energy: -657.236972 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -111.596 flat angles C4'-P-C4' energy: -146.100 flat angles P-C4'-P energy: -90.916 tors. eta vs tors. theta energy: -194.374 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2068.443204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.443204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.993127 (E_RNA) where: Base-Base interactions energy: -1432.112 where: short stacking energy: -590.846 Base-Backbone interact. energy: 0.148 local terms energy: -642.028936 where: bonds (distance) C4'-P energy: -119.413 bonds (distance) P-C4' energy: -111.697 flat angles C4'-P-C4' energy: -135.451 flat angles P-C4'-P energy: -86.489 tors. eta vs tors. theta energy: -188.979 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2015.657171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.657171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.909339 (E_RNA) where: Base-Base interactions energy: -1389.118 where: short stacking energy: -605.592 Base-Backbone interact. energy: -1.435 local terms energy: -627.356053 where: bonds (distance) C4'-P energy: -110.740 bonds (distance) P-C4' energy: -116.136 flat angles C4'-P-C4' energy: -124.852 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -185.418 Dist. restrs. and SS energy: 2.252 (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: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1881.963105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.963105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.019430 (E_RNA) where: Base-Base interactions energy: -1290.275 where: short stacking energy: -544.340 Base-Backbone interact. energy: -1.232 local terms energy: -593.511921 where: bonds (distance) C4'-P energy: -100.670 bonds (distance) P-C4' energy: -100.013 flat angles C4'-P-C4' energy: -131.219 flat angles P-C4'-P energy: -81.881 tors. eta vs tors. theta energy: -179.728 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: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1780.516386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.516386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.989082 (E_RNA) where: Base-Base interactions energy: -1221.996 where: short stacking energy: -501.056 Base-Backbone interact. energy: -2.825 local terms energy: -560.167981 where: bonds (distance) C4'-P energy: -115.024 bonds (distance) P-C4' energy: -104.391 flat angles C4'-P-C4' energy: -115.823 flat angles P-C4'-P energy: -75.666 tors. eta vs tors. theta energy: -149.264 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1697.066026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.066026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.706798 (E_RNA) where: Base-Base interactions energy: -1154.811 where: short stacking energy: -484.265 Base-Backbone interact. energy: 2.853 local terms energy: -549.749299 where: bonds (distance) C4'-P energy: -100.362 bonds (distance) P-C4' energy: -104.450 flat angles C4'-P-C4' energy: -114.351 flat angles P-C4'-P energy: -82.669 tors. eta vs tors. theta energy: -147.918 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1650.431139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.431139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.262574 (E_RNA) where: Base-Base interactions energy: -1118.387 where: short stacking energy: -465.216 Base-Backbone interact. energy: -0.736 local terms energy: -536.139476 where: bonds (distance) C4'-P energy: -97.213 bonds (distance) P-C4' energy: -102.970 flat angles C4'-P-C4' energy: -117.506 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -153.859 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1581.283910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.283910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.388881 (E_RNA) where: Base-Base interactions energy: -1081.263 where: short stacking energy: -472.703 Base-Backbone interact. energy: -3.393 local terms energy: -504.733594 where: bonds (distance) C4'-P energy: -93.541 bonds (distance) P-C4' energy: -106.107 flat angles C4'-P-C4' energy: -110.351 flat angles P-C4'-P energy: -64.615 tors. eta vs tors. theta energy: -130.119 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1483.968596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.968596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.538852 (E_RNA) where: Base-Base interactions energy: -970.421 where: short stacking energy: -401.489 Base-Backbone interact. energy: -1.918 local terms energy: -518.199654 where: bonds (distance) C4'-P energy: -95.636 bonds (distance) P-C4' energy: -105.076 flat angles C4'-P-C4' energy: -119.706 flat angles P-C4'-P energy: -86.623 tors. eta vs tors. theta energy: -111.159 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2206.870510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.870510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.308112 (E_RNA) where: Base-Base interactions energy: -1522.870 where: short stacking energy: -623.581 Base-Backbone interact. energy: 0.373 local terms energy: -687.811342 where: bonds (distance) C4'-P energy: -134.355 bonds (distance) P-C4' energy: -124.443 flat angles C4'-P-C4' energy: -140.362 flat angles P-C4'-P energy: -88.482 tors. eta vs tors. theta energy: -200.170 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2123.028327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.028327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.762943 (E_RNA) where: Base-Base interactions energy: -1463.983 where: short stacking energy: -617.046 Base-Backbone interact. energy: -2.174 local terms energy: -661.605477 where: bonds (distance) C4'-P energy: -124.225 bonds (distance) P-C4' energy: -116.716 flat angles C4'-P-C4' energy: -134.954 flat angles P-C4'-P energy: -86.959 tors. eta vs tors. theta energy: -198.751 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: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2109.718451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.718451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.853239 (E_RNA) where: Base-Base interactions energy: -1501.643 where: short stacking energy: -629.533 Base-Backbone interact. energy: -0.556 local terms energy: -610.654535 where: bonds (distance) C4'-P energy: -108.082 bonds (distance) P-C4' energy: -94.485 flat angles C4'-P-C4' energy: -130.210 flat angles P-C4'-P energy: -98.106 tors. eta vs tors. theta energy: -179.772 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2015.154856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.154856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.632975 (E_RNA) where: Base-Base interactions energy: -1388.053 where: short stacking energy: -556.096 Base-Backbone interact. energy: -3.565 local terms energy: -625.014534 where: bonds (distance) C4'-P energy: -113.551 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -137.117 flat angles P-C4'-P energy: -79.706 tors. eta vs tors. theta energy: -173.942 Dist. restrs. and SS energy: 1.478 (S_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: 188 Temperature: 1.100000 Total energy: -1910.774424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.774424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.202255 (E_RNA) where: Base-Base interactions energy: -1300.495 where: short stacking energy: -557.388 Base-Backbone interact. energy: -1.358 local terms energy: -614.349482 where: bonds (distance) C4'-P energy: -108.953 bonds (distance) P-C4' energy: -123.172 flat angles C4'-P-C4' energy: -121.538 flat angles P-C4'-P energy: -86.752 tors. eta vs tors. theta energy: -173.936 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1780.469213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.469213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.170299 (E_RNA) where: Base-Base interactions energy: -1190.984 where: short stacking energy: -506.346 Base-Backbone interact. energy: 5.835 local terms energy: -600.021394 where: bonds (distance) C4'-P energy: -113.505 bonds (distance) P-C4' energy: -112.135 flat angles C4'-P-C4' energy: -132.246 flat angles P-C4'-P energy: -88.844 tors. eta vs tors. theta energy: -153.292 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: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1716.916066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.916066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.369546 (E_RNA) where: Base-Base interactions energy: -1172.412 where: short stacking energy: -483.460 Base-Backbone interact. energy: -0.702 local terms energy: -547.256266 where: bonds (distance) C4'-P energy: -96.326 bonds (distance) P-C4' energy: -95.519 flat angles C4'-P-C4' energy: -121.971 flat angles P-C4'-P energy: -85.954 tors. eta vs tors. theta energy: -147.486 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1648.170080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.170080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.727008 (E_RNA) where: Base-Base interactions energy: -1129.910 where: short stacking energy: -475.191 Base-Backbone interact. energy: 4.833 local terms energy: -526.650733 where: bonds (distance) C4'-P energy: -110.562 bonds (distance) P-C4' energy: -95.251 flat angles C4'-P-C4' energy: -110.353 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -146.678 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: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1613.816257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.816257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.759671 (E_RNA) where: Base-Base interactions energy: -1102.388 where: short stacking energy: -457.904 Base-Backbone interact. energy: -3.133 local terms energy: -511.238592 where: bonds (distance) C4'-P energy: -88.706 bonds (distance) P-C4' energy: -101.440 flat angles C4'-P-C4' energy: -113.784 flat angles P-C4'-P energy: -70.568 tors. eta vs tors. theta energy: -136.740 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1455.181420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.181420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.443033 (E_RNA) where: Base-Base interactions energy: -1024.276 where: short stacking energy: -404.591 Base-Backbone interact. energy: -1.642 local terms energy: -434.525187 where: bonds (distance) C4'-P energy: -83.720 bonds (distance) P-C4' energy: -72.539 flat angles C4'-P-C4' energy: -93.556 flat angles P-C4'-P energy: -72.375 tors. eta vs tors. theta energy: -112.334 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2218.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.034640 (E_RNA) where: Base-Base interactions energy: -1537.097 where: short stacking energy: -633.615 Base-Backbone interact. energy: -3.297 local terms energy: -682.640456 where: bonds (distance) C4'-P energy: -126.318 bonds (distance) P-C4' energy: -126.146 flat angles C4'-P-C4' energy: -139.109 flat angles P-C4'-P energy: -92.525 tors. eta vs tors. theta energy: -198.542 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2165.591915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.591915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.454972 (E_RNA) where: Base-Base interactions energy: -1502.123 where: short stacking energy: -635.045 Base-Backbone interact. energy: 5.345 local terms energy: -673.677031 where: bonds (distance) C4'-P energy: -117.397 bonds (distance) P-C4' energy: -127.471 flat angles C4'-P-C4' energy: -134.660 flat angles P-C4'-P energy: -97.783 tors. eta vs tors. theta energy: -196.366 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: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2093.893985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.893985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.759903 (E_RNA) where: Base-Base interactions energy: -1453.337 where: short stacking energy: -599.592 Base-Backbone interact. energy: -0.297 local terms energy: -645.125971 where: bonds (distance) C4'-P energy: -124.994 bonds (distance) P-C4' energy: -122.376 flat angles C4'-P-C4' energy: -121.140 flat angles P-C4'-P energy: -81.373 tors. eta vs tors. theta energy: -195.243 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2023.221652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.221652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.778098 (E_RNA) where: Base-Base interactions energy: -1405.295 where: short stacking energy: -582.351 Base-Backbone interact. energy: 0.884 local terms energy: -620.367064 where: bonds (distance) C4'-P energy: -102.311 bonds (distance) P-C4' energy: -111.850 flat angles C4'-P-C4' energy: -135.626 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -183.932 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1862.002511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.002511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.987757 (E_RNA) where: Base-Base interactions energy: -1251.881 where: short stacking energy: -508.907 Base-Backbone interact. energy: 0.058 local terms energy: -613.164802 where: bonds (distance) C4'-P energy: -113.711 bonds (distance) P-C4' energy: -119.583 flat angles C4'-P-C4' energy: -122.200 flat angles P-C4'-P energy: -88.826 tors. eta vs tors. theta energy: -168.845 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: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1751.946270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.946270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.435710 (E_RNA) where: Base-Base interactions energy: -1208.283 where: short stacking energy: -522.926 Base-Backbone interact. energy: -2.428 local terms energy: -544.725461 where: bonds (distance) C4'-P energy: -88.138 bonds (distance) P-C4' energy: -112.395 flat angles C4'-P-C4' energy: -116.338 flat angles P-C4'-P energy: -66.055 tors. eta vs tors. theta energy: -161.799 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1750.237999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.237999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.736747 (E_RNA) where: Base-Base interactions energy: -1223.480 where: short stacking energy: -491.315 Base-Backbone interact. energy: -2.301 local terms energy: -529.955718 where: bonds (distance) C4'-P energy: -106.899 bonds (distance) P-C4' energy: -99.538 flat angles C4'-P-C4' energy: -114.083 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -142.362 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: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1695.397424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.397424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.732411 (E_RNA) where: Base-Base interactions energy: -1154.060 where: short stacking energy: -474.718 Base-Backbone interact. energy: -2.716 local terms energy: -541.955805 where: bonds (distance) C4'-P energy: -100.343 bonds (distance) P-C4' energy: -106.985 flat angles C4'-P-C4' energy: -113.546 flat angles P-C4'-P energy: -73.423 tors. eta vs tors. theta energy: -147.658 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1600.585402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.585402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.485276 (E_RNA) where: Base-Base interactions energy: -1106.506 where: short stacking energy: -460.676 Base-Backbone interact. energy: -0.978 local terms energy: -500.001902 where: bonds (distance) C4'-P energy: -88.556 bonds (distance) P-C4' energy: -98.178 flat angles C4'-P-C4' energy: -109.095 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -136.651 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1571.929859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.929859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.648640 (E_RNA) where: Base-Base interactions energy: -1059.233 where: short stacking energy: -442.593 Base-Backbone interact. energy: -1.642 local terms energy: -513.772957 where: bonds (distance) C4'-P energy: -91.502 bonds (distance) P-C4' energy: -107.781 flat angles C4'-P-C4' energy: -111.113 flat angles P-C4'-P energy: -71.749 tors. eta vs tors. theta energy: -131.627 Dist. restrs. and SS energy: 2.719 (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: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2226.322065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.322065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.556070 (E_RNA) where: Base-Base interactions energy: -1533.772 where: short stacking energy: -636.449 Base-Backbone interact. energy: -1.728 local terms energy: -695.056260 where: bonds (distance) C4'-P energy: -127.533 bonds (distance) P-C4' energy: -128.841 flat angles C4'-P-C4' energy: -133.763 flat angles P-C4'-P energy: -104.650 tors. eta vs tors. theta energy: -200.269 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2146.317210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.317210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.038886 (E_RNA) where: Base-Base interactions energy: -1476.827 where: short stacking energy: -596.461 Base-Backbone interact. energy: 0.499 local terms energy: -675.710122 where: bonds (distance) C4'-P energy: -116.394 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -96.927 tors. eta vs tors. theta energy: -191.292 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2074.723992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.723992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.664456 (E_RNA) where: Base-Base interactions energy: -1436.844 where: short stacking energy: -596.774 Base-Backbone interact. energy: -2.113 local terms energy: -639.707407 where: bonds (distance) C4'-P energy: -101.377 bonds (distance) P-C4' energy: -116.887 flat angles C4'-P-C4' energy: -140.910 flat angles P-C4'-P energy: -84.540 tors. eta vs tors. theta energy: -195.994 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2029.577188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.577188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.259228 (E_RNA) where: Base-Base interactions energy: -1391.523 where: short stacking energy: -578.961 Base-Backbone interact. energy: -1.914 local terms energy: -638.822529 where: bonds (distance) C4'-P energy: -112.577 bonds (distance) P-C4' energy: -116.240 flat angles C4'-P-C4' energy: -128.212 flat angles P-C4'-P energy: -94.209 tors. eta vs tors. theta energy: -187.584 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1886.651293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.651293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.449001 (E_RNA) where: Base-Base interactions energy: -1300.297 where: short stacking energy: -506.246 Base-Backbone interact. energy: 0.102 local terms energy: -589.254332 where: bonds (distance) C4'-P energy: -112.491 bonds (distance) P-C4' energy: -107.162 flat angles C4'-P-C4' energy: -126.282 flat angles P-C4'-P energy: -77.445 tors. eta vs tors. theta energy: -165.875 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: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1766.217203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.217203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.656395 (E_RNA) where: Base-Base interactions energy: -1200.030 where: short stacking energy: -505.502 Base-Backbone interact. energy: 1.842 local terms energy: -571.468573 where: bonds (distance) C4'-P energy: -104.359 bonds (distance) P-C4' energy: -108.225 flat angles C4'-P-C4' energy: -122.656 flat angles P-C4'-P energy: -77.123 tors. eta vs tors. theta energy: -159.105 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: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1722.820079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.820079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.160647 (E_RNA) where: Base-Base interactions energy: -1181.583 where: short stacking energy: -486.017 Base-Backbone interact. energy: -1.358 local terms energy: -543.219518 where: bonds (distance) C4'-P energy: -103.627 bonds (distance) P-C4' energy: -108.672 flat angles C4'-P-C4' energy: -113.202 flat angles P-C4'-P energy: -78.370 tors. eta vs tors. theta energy: -139.348 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1708.753441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.753441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.027066 (E_RNA) where: Base-Base interactions energy: -1162.649 where: short stacking energy: -475.700 Base-Backbone interact. energy: -2.873 local terms energy: -546.504825 where: bonds (distance) C4'-P energy: -107.686 bonds (distance) P-C4' energy: -86.514 flat angles C4'-P-C4' energy: -122.151 flat angles P-C4'-P energy: -71.850 tors. eta vs tors. theta energy: -158.303 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: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1586.026777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.026777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.898954 (E_RNA) where: Base-Base interactions energy: -1068.702 where: short stacking energy: -423.963 Base-Backbone interact. energy: -2.601 local terms energy: -519.596164 where: bonds (distance) C4'-P energy: -101.482 bonds (distance) P-C4' energy: -105.830 flat angles C4'-P-C4' energy: -122.498 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -127.004 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1537.843415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.843415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.167880 (E_RNA) where: Base-Base interactions energy: -1054.494 where: short stacking energy: -434.718 Base-Backbone interact. energy: -1.686 local terms energy: -488.987732 where: bonds (distance) C4'-P energy: -91.213 bonds (distance) P-C4' energy: -92.429 flat angles C4'-P-C4' energy: -113.684 flat angles P-C4'-P energy: -57.403 tors. eta vs tors. theta energy: -134.259 Dist. restrs. and SS energy: 7.324 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2242.959752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.959752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.124322 (E_RNA) where: Base-Base interactions energy: -1553.025 where: short stacking energy: -631.814 Base-Backbone interact. energy: -0.638 local terms energy: -691.461327 where: bonds (distance) C4'-P energy: -130.134 bonds (distance) P-C4' energy: -125.382 flat angles C4'-P-C4' energy: -145.438 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -200.855 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2153.053547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.053547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.054392 (E_RNA) where: Base-Base interactions energy: -1519.415 where: short stacking energy: -624.233 Base-Backbone interact. energy: -1.248 local terms energy: -635.391310 where: bonds (distance) C4'-P energy: -108.378 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -135.652 flat angles P-C4'-P energy: -87.065 tors. eta vs tors. theta energy: -187.749 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: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2086.081611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.081611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.111725 (E_RNA) where: Base-Base interactions energy: -1436.900 where: short stacking energy: -592.722 Base-Backbone interact. energy: -4.006 local terms energy: -650.205635 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -130.397 flat angles C4'-P-C4' energy: -133.019 flat angles P-C4'-P energy: -83.316 tors. eta vs tors. theta energy: -182.839 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2030.069029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.069029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.643783 (E_RNA) where: Base-Base interactions energy: -1382.672 where: short stacking energy: -557.386 Base-Backbone interact. energy: -2.962 local terms energy: -647.010058 where: bonds (distance) C4'-P energy: -121.953 bonds (distance) P-C4' energy: -122.428 flat angles C4'-P-C4' energy: -124.706 flat angles P-C4'-P energy: -93.714 tors. eta vs tors. theta energy: -184.209 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1895.787027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.787027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.146976 (E_RNA) where: Base-Base interactions energy: -1286.712 where: short stacking energy: -567.608 Base-Backbone interact. energy: -0.430 local terms energy: -611.005729 where: bonds (distance) C4'-P energy: -107.363 bonds (distance) P-C4' energy: -115.286 flat angles C4'-P-C4' energy: -138.542 flat angles P-C4'-P energy: -79.628 tors. eta vs tors. theta energy: -170.186 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1802.794793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.794793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.914881 (E_RNA) where: Base-Base interactions energy: -1211.484 where: short stacking energy: -497.263 Base-Backbone interact. energy: -2.932 local terms energy: -593.498409 where: bonds (distance) C4'-P energy: -119.761 bonds (distance) P-C4' energy: -105.515 flat angles C4'-P-C4' energy: -117.321 flat angles P-C4'-P energy: -80.619 tors. eta vs tors. theta energy: -170.283 Dist. restrs. and SS energy: 5.120 (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: 191 Temperature: 1.200000 Total energy: -1711.457034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.457034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.163740 (E_RNA) where: Base-Base interactions energy: -1169.670 where: short stacking energy: -499.474 Base-Backbone interact. energy: 2.491 local terms energy: -545.985377 where: bonds (distance) C4'-P energy: -101.748 bonds (distance) P-C4' energy: -104.232 flat angles C4'-P-C4' energy: -133.859 flat angles P-C4'-P energy: -68.488 tors. eta vs tors. theta energy: -137.658 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1673.701548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.675260 (E_RNA) where: Base-Base interactions energy: -1155.240 where: short stacking energy: -486.719 Base-Backbone interact. energy: -1.063 local terms energy: -522.372345 where: bonds (distance) C4'-P energy: -95.751 bonds (distance) P-C4' energy: -99.581 flat angles C4'-P-C4' energy: -118.620 flat angles P-C4'-P energy: -59.816 tors. eta vs tors. theta energy: -148.604 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1604.425036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.532664 (E_RNA) where: Base-Base interactions energy: -1116.337 where: short stacking energy: -462.419 Base-Backbone interact. energy: -2.560 local terms energy: -495.635135 where: bonds (distance) C4'-P energy: -92.723 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -99.944 flat angles P-C4'-P energy: -86.166 tors. eta vs tors. theta energy: -126.412 Dist. restrs. and SS energy: 10.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1511.528759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.528759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.149725 (E_RNA) where: Base-Base interactions energy: -1052.103 where: short stacking energy: -443.342 Base-Backbone interact. energy: -2.009 local terms energy: -460.037628 where: bonds (distance) C4'-P energy: -79.709 bonds (distance) P-C4' energy: -101.545 flat angles C4'-P-C4' energy: -112.934 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -124.428 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: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2239.668446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.668446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.003134 (E_RNA) where: Base-Base interactions energy: -1566.345 where: short stacking energy: -650.251 Base-Backbone interact. energy: -2.336 local terms energy: -675.321486 where: bonds (distance) C4'-P energy: -122.343 bonds (distance) P-C4' energy: -119.409 flat angles C4'-P-C4' energy: -144.443 flat angles P-C4'-P energy: -94.065 tors. eta vs tors. theta energy: -195.062 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2167.180719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.180719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.110412 (E_RNA) where: Base-Base interactions energy: -1519.932 where: short stacking energy: -622.373 Base-Backbone interact. energy: -4.240 local terms energy: -645.937863 where: bonds (distance) C4'-P energy: -113.579 bonds (distance) P-C4' energy: -117.853 flat angles C4'-P-C4' energy: -128.605 flat angles P-C4'-P energy: -100.401 tors. eta vs tors. theta energy: -185.500 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2055.300358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.300358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.613215 (E_RNA) where: Base-Base interactions energy: -1409.563 where: short stacking energy: -589.993 Base-Backbone interact. energy: -1.676 local terms energy: -646.374617 where: bonds (distance) C4'-P energy: -109.770 bonds (distance) P-C4' energy: -122.262 flat angles C4'-P-C4' energy: -134.237 flat angles P-C4'-P energy: -100.189 tors. eta vs tors. theta energy: -179.917 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: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2011.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.895821 (E_RNA) where: Base-Base interactions energy: -1390.230 where: short stacking energy: -572.404 Base-Backbone interact. energy: -2.070 local terms energy: -621.595504 where: bonds (distance) C4'-P energy: -107.417 bonds (distance) P-C4' energy: -117.717 flat angles C4'-P-C4' energy: -128.767 flat angles P-C4'-P energy: -81.001 tors. eta vs tors. theta energy: -186.693 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1960.667250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.667250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.553694 (E_RNA) where: Base-Base interactions energy: -1344.139 where: short stacking energy: -552.349 Base-Backbone interact. energy: -2.216 local terms energy: -616.198529 where: bonds (distance) C4'-P energy: -107.952 bonds (distance) P-C4' energy: -119.929 flat angles C4'-P-C4' energy: -126.780 flat angles P-C4'-P energy: -83.562 tors. eta vs tors. theta energy: -177.975 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1809.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.707015 (E_RNA) where: Base-Base interactions energy: -1241.159 where: short stacking energy: -528.257 Base-Backbone interact. energy: -0.118 local terms energy: -570.430315 where: bonds (distance) C4'-P energy: -116.452 bonds (distance) P-C4' energy: -99.571 flat angles C4'-P-C4' energy: -125.944 flat angles P-C4'-P energy: -79.273 tors. eta vs tors. theta energy: -149.191 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: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1727.370018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.370018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.313107 (E_RNA) where: Base-Base interactions energy: -1203.615 where: short stacking energy: -484.689 Base-Backbone interact. energy: -1.020 local terms energy: -525.677760 where: bonds (distance) C4'-P energy: -98.242 bonds (distance) P-C4' energy: -97.672 flat angles C4'-P-C4' energy: -109.253 flat angles P-C4'-P energy: -67.556 tors. eta vs tors. theta energy: -152.954 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1667.150060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.150060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.168855 (E_RNA) where: Base-Base interactions energy: -1155.814 where: short stacking energy: -496.183 Base-Backbone interact. energy: -1.473 local terms energy: -514.881375 where: bonds (distance) C4'-P energy: -94.435 bonds (distance) P-C4' energy: -102.112 flat angles C4'-P-C4' energy: -110.871 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -135.919 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1564.116323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.116323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.888500 (E_RNA) where: Base-Base interactions energy: -1061.435 where: short stacking energy: -447.846 Base-Backbone interact. energy: -2.411 local terms energy: -505.042613 where: bonds (distance) C4'-P energy: -93.481 bonds (distance) P-C4' energy: -98.981 flat angles C4'-P-C4' energy: -110.625 flat angles P-C4'-P energy: -63.127 tors. eta vs tors. theta energy: -138.829 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1462.724217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.724217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.894322 (E_RNA) where: Base-Base interactions energy: -1002.417 where: short stacking energy: -399.707 Base-Backbone interact. energy: 1.192 local terms energy: -469.669290 where: bonds (distance) C4'-P energy: -101.680 bonds (distance) P-C4' energy: -99.150 flat angles C4'-P-C4' energy: -105.624 flat angles P-C4'-P energy: -60.727 tors. eta vs tors. theta energy: -102.488 Dist. restrs. and SS energy: 8.170 (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: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2236.031845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.031845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.212611 (E_RNA) where: Base-Base interactions energy: -1547.487 where: short stacking energy: -643.139 Base-Backbone interact. energy: -2.623 local terms energy: -689.101876 where: bonds (distance) C4'-P energy: -136.876 bonds (distance) P-C4' energy: -119.846 flat angles C4'-P-C4' energy: -151.867 flat angles P-C4'-P energy: -88.039 tors. eta vs tors. theta energy: -192.473 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2154.655811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.655811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.692274 (E_RNA) where: Base-Base interactions energy: -1504.118 where: short stacking energy: -604.155 Base-Backbone interact. energy: -2.795 local terms energy: -649.779776 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -120.561 flat angles C4'-P-C4' energy: -132.731 flat angles P-C4'-P energy: -86.631 tors. eta vs tors. theta energy: -192.592 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: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2081.210594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.210594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.456787 (E_RNA) where: Base-Base interactions energy: -1436.186 where: short stacking energy: -602.817 Base-Backbone interact. energy: -2.882 local terms energy: -644.389071 where: bonds (distance) C4'-P energy: -107.130 bonds (distance) P-C4' energy: -109.047 flat angles C4'-P-C4' energy: -144.256 flat angles P-C4'-P energy: -92.359 tors. eta vs tors. theta energy: -191.596 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2026.403724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.403724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.316303 (E_RNA) where: Base-Base interactions energy: -1387.858 where: short stacking energy: -582.703 Base-Backbone interact. energy: -2.230 local terms energy: -642.228879 where: bonds (distance) C4'-P energy: -118.742 bonds (distance) P-C4' energy: -109.678 flat angles C4'-P-C4' energy: -137.305 flat angles P-C4'-P energy: -98.430 tors. eta vs tors. theta energy: -178.073 Dist. restrs. and SS energy: 5.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1941.054491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.054491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.836715 (E_RNA) where: Base-Base interactions energy: -1310.985 where: short stacking energy: -561.965 Base-Backbone interact. energy: -1.911 local terms energy: -629.941001 where: bonds (distance) C4'-P energy: -101.690 bonds (distance) P-C4' energy: -116.743 flat angles C4'-P-C4' energy: -133.592 flat angles P-C4'-P energy: -101.148 tors. eta vs tors. theta energy: -176.769 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1832.037588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.037588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.465705 (E_RNA) where: Base-Base interactions energy: -1240.226 where: short stacking energy: -525.416 Base-Backbone interact. energy: -1.888 local terms energy: -592.351379 where: bonds (distance) C4'-P energy: -103.611 bonds (distance) P-C4' energy: -121.408 flat angles C4'-P-C4' energy: -131.406 flat angles P-C4'-P energy: -69.808 tors. eta vs tors. theta energy: -166.118 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1739.631438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.631438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.897791 (E_RNA) where: Base-Base interactions energy: -1193.828 where: short stacking energy: -503.068 Base-Backbone interact. energy: -3.634 local terms energy: -547.435691 where: bonds (distance) C4'-P energy: -101.275 bonds (distance) P-C4' energy: -103.366 flat angles C4'-P-C4' energy: -120.541 flat angles P-C4'-P energy: -72.306 tors. eta vs tors. theta energy: -149.948 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1658.264799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.264799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.658230 (E_RNA) where: Base-Base interactions energy: -1116.412 where: short stacking energy: -469.505 Base-Backbone interact. energy: -4.800 local terms energy: -542.446148 where: bonds (distance) C4'-P energy: -104.690 bonds (distance) P-C4' energy: -99.751 flat angles C4'-P-C4' energy: -122.897 flat angles P-C4'-P energy: -70.767 tors. eta vs tors. theta energy: -144.341 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1601.321630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.321630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.571155 (E_RNA) where: Base-Base interactions energy: -1102.470 where: short stacking energy: -442.793 Base-Backbone interact. energy: -2.586 local terms energy: -498.514749 where: bonds (distance) C4'-P energy: -88.925 bonds (distance) P-C4' energy: -116.669 flat angles C4'-P-C4' energy: -100.363 flat angles P-C4'-P energy: -60.778 tors. eta vs tors. theta energy: -131.780 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1484.785640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.785640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.651525 (E_RNA) where: Base-Base interactions energy: -1013.211 where: short stacking energy: -429.003 Base-Backbone interact. energy: -2.251 local terms energy: -475.189700 where: bonds (distance) C4'-P energy: -102.489 bonds (distance) P-C4' energy: -90.153 flat angles C4'-P-C4' energy: -105.797 flat angles P-C4'-P energy: -54.119 tors. eta vs tors. theta energy: -122.631 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2209.167561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.167561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.251727 (E_RNA) where: Base-Base interactions energy: -1521.372 where: short stacking energy: -631.176 Base-Backbone interact. energy: 0.221 local terms energy: -691.100652 where: bonds (distance) C4'-P energy: -106.695 bonds (distance) P-C4' energy: -129.556 flat angles C4'-P-C4' energy: -140.917 flat angles P-C4'-P energy: -116.510 tors. eta vs tors. theta energy: -197.423 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2159.573949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.573949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.580131 (E_RNA) where: Base-Base interactions energy: -1496.689 where: short stacking energy: -639.822 Base-Backbone interact. energy: -0.715 local terms energy: -666.175991 where: bonds (distance) C4'-P energy: -122.205 bonds (distance) P-C4' energy: -120.174 flat angles C4'-P-C4' energy: -135.178 flat angles P-C4'-P energy: -93.921 tors. eta vs tors. theta energy: -194.698 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2069.890099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.890099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.533417 (E_RNA) where: Base-Base interactions energy: -1414.436 where: short stacking energy: -592.689 Base-Backbone interact. energy: -2.011 local terms energy: -657.086343 where: bonds (distance) C4'-P energy: -120.258 bonds (distance) P-C4' energy: -126.221 flat angles C4'-P-C4' energy: -132.917 flat angles P-C4'-P energy: -83.708 tors. eta vs tors. theta energy: -193.982 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1992.891843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.891843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.996651 (E_RNA) where: Base-Base interactions energy: -1352.423 where: short stacking energy: -565.986 Base-Backbone interact. energy: -1.064 local terms energy: -641.509274 where: bonds (distance) C4'-P energy: -118.634 bonds (distance) P-C4' energy: -113.877 flat angles C4'-P-C4' energy: -135.329 flat angles P-C4'-P energy: -92.412 tors. eta vs tors. theta energy: -181.257 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1936.948823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.948823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.282703 (E_RNA) where: Base-Base interactions energy: -1329.592 where: short stacking energy: -563.982 Base-Backbone interact. energy: 0.178 local terms energy: -610.868808 where: bonds (distance) C4'-P energy: -109.711 bonds (distance) P-C4' energy: -96.528 flat angles C4'-P-C4' energy: -125.273 flat angles P-C4'-P energy: -94.399 tors. eta vs tors. theta energy: -184.957 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1842.585931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.585931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.683916 (E_RNA) where: Base-Base interactions energy: -1247.295 where: short stacking energy: -535.350 Base-Backbone interact. energy: -1.403 local terms energy: -598.986124 where: bonds (distance) C4'-P energy: -102.030 bonds (distance) P-C4' energy: -109.326 flat angles C4'-P-C4' energy: -135.909 flat angles P-C4'-P energy: -88.553 tors. eta vs tors. theta energy: -163.168 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1776.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.917432 (E_RNA) where: Base-Base interactions energy: -1203.313 where: short stacking energy: -514.598 Base-Backbone interact. energy: -0.580 local terms energy: -579.024258 where: bonds (distance) C4'-P energy: -110.623 bonds (distance) P-C4' energy: -121.409 flat angles C4'-P-C4' energy: -119.850 flat angles P-C4'-P energy: -71.224 tors. eta vs tors. theta energy: -155.918 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1704.347110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.347110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.374784 (E_RNA) where: Base-Base interactions energy: -1194.182 where: short stacking energy: -497.667 Base-Backbone interact. energy: -1.286 local terms energy: -512.906740 where: bonds (distance) C4'-P energy: -79.727 bonds (distance) P-C4' energy: -110.668 flat angles C4'-P-C4' energy: -116.594 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -140.692 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: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1629.739659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.739659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.713466 (E_RNA) where: Base-Base interactions energy: -1145.190 where: short stacking energy: -487.198 Base-Backbone interact. energy: -2.658 local terms energy: -486.864964 where: bonds (distance) C4'-P energy: -100.906 bonds (distance) P-C4' energy: -89.119 flat angles C4'-P-C4' energy: -110.036 flat angles P-C4'-P energy: -55.825 tors. eta vs tors. theta energy: -130.979 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1532.383632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.383632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.825876 (E_RNA) where: Base-Base interactions energy: -1034.352 where: short stacking energy: -423.151 Base-Backbone interact. energy: -1.448 local terms energy: -505.026371 where: bonds (distance) C4'-P energy: -101.945 bonds (distance) P-C4' energy: -116.511 flat angles C4'-P-C4' energy: -90.124 flat angles P-C4'-P energy: -61.597 tors. eta vs tors. theta energy: -134.849 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2236.243017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.243017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.122391 (E_RNA) where: Base-Base interactions energy: -1530.979 where: short stacking energy: -623.609 Base-Backbone interact. energy: -1.109 local terms energy: -707.034084 where: bonds (distance) C4'-P energy: -138.420 bonds (distance) P-C4' energy: -128.778 flat angles C4'-P-C4' energy: -148.116 flat angles P-C4'-P energy: -92.003 tors. eta vs tors. theta energy: -199.717 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: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2181.398862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.398862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.147088 (E_RNA) where: Base-Base interactions energy: -1535.724 where: short stacking energy: -604.483 Base-Backbone interact. energy: 5.928 local terms energy: -656.351645 where: bonds (distance) C4'-P energy: -116.907 bonds (distance) P-C4' energy: -109.287 flat angles C4'-P-C4' energy: -144.259 flat angles P-C4'-P energy: -92.900 tors. eta vs tors. theta energy: -192.999 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: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2089.898741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.898741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.529871 (E_RNA) where: Base-Base interactions energy: -1452.006 where: short stacking energy: -603.834 Base-Backbone interact. energy: 1.075 local terms energy: -644.599221 where: bonds (distance) C4'-P energy: -103.256 bonds (distance) P-C4' energy: -122.250 flat angles C4'-P-C4' energy: -129.584 flat angles P-C4'-P energy: -87.938 tors. eta vs tors. theta energy: -201.570 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2030.790372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.790372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.237324 (E_RNA) where: Base-Base interactions energy: -1415.529 where: short stacking energy: -573.510 Base-Backbone interact. energy: -2.223 local terms energy: -615.484874 where: bonds (distance) C4'-P energy: -121.490 bonds (distance) P-C4' energy: -104.598 flat angles C4'-P-C4' energy: -134.055 flat angles P-C4'-P energy: -74.290 tors. eta vs tors. theta energy: -181.053 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1920.530224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.530224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.854469 (E_RNA) where: Base-Base interactions energy: -1345.270 where: short stacking energy: -561.593 Base-Backbone interact. energy: -2.768 local terms energy: -575.816708 where: bonds (distance) C4'-P energy: -98.870 bonds (distance) P-C4' energy: -109.994 flat angles C4'-P-C4' energy: -111.118 flat angles P-C4'-P energy: -79.955 tors. eta vs tors. theta energy: -175.880 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1819.822492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.822492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.956373 (E_RNA) where: Base-Base interactions energy: -1229.006 where: short stacking energy: -510.479 Base-Backbone interact. energy: -4.536 local terms energy: -590.414781 where: bonds (distance) C4'-P energy: -113.973 bonds (distance) P-C4' energy: -119.073 flat angles C4'-P-C4' energy: -117.738 flat angles P-C4'-P energy: -87.114 tors. eta vs tors. theta energy: -152.516 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1773.903250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.903250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.157123 (E_RNA) where: Base-Base interactions energy: -1232.405 where: short stacking energy: -502.439 Base-Backbone interact. energy: 4.553 local terms energy: -548.304896 where: bonds (distance) C4'-P energy: -113.847 bonds (distance) P-C4' energy: -105.002 flat angles C4'-P-C4' energy: -115.595 flat angles P-C4'-P energy: -62.069 tors. eta vs tors. theta energy: -151.792 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1675.252540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.252540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.416005 (E_RNA) where: Base-Base interactions energy: -1140.322 where: short stacking energy: -469.038 Base-Backbone interact. energy: -1.088 local terms energy: -538.005704 where: bonds (distance) C4'-P energy: -83.560 bonds (distance) P-C4' energy: -115.077 flat angles C4'-P-C4' energy: -118.986 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -147.750 Dist. restrs. and SS energy: 4.163 (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: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1661.439386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.439386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.787485 (E_RNA) where: Base-Base interactions energy: -1123.141 where: short stacking energy: -485.227 Base-Backbone interact. energy: -0.708 local terms energy: -539.938331 where: bonds (distance) C4'-P energy: -101.997 bonds (distance) P-C4' energy: -103.877 flat angles C4'-P-C4' energy: -124.327 flat angles P-C4'-P energy: -70.518 tors. eta vs tors. theta energy: -139.219 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: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1550.357110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.357110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.299054 (E_RNA) where: Base-Base interactions energy: -1060.524 where: short stacking energy: -443.479 Base-Backbone interact. energy: -3.168 local terms energy: -493.607417 where: bonds (distance) C4'-P energy: -82.008 bonds (distance) P-C4' energy: -86.950 flat angles C4'-P-C4' energy: -102.010 flat angles P-C4'-P energy: -79.094 tors. eta vs tors. theta energy: -143.546 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: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2232.540747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.540747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.253926 (E_RNA) where: Base-Base interactions energy: -1554.035 where: short stacking energy: -634.241 Base-Backbone interact. energy: 4.544 local terms energy: -686.763154 where: bonds (distance) C4'-P energy: -125.287 bonds (distance) P-C4' energy: -123.000 flat angles C4'-P-C4' energy: -145.880 flat angles P-C4'-P energy: -100.938 tors. eta vs tors. theta energy: -191.658 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2154.504197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.504197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.828409 (E_RNA) where: Base-Base interactions energy: -1461.780 where: short stacking energy: -615.269 Base-Backbone interact. energy: -1.372 local terms energy: -694.676505 where: bonds (distance) C4'-P energy: -129.980 bonds (distance) P-C4' energy: -133.787 flat angles C4'-P-C4' energy: -137.415 flat angles P-C4'-P energy: -94.294 tors. eta vs tors. theta energy: -199.201 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2053.321240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.321240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.115146 (E_RNA) where: Base-Base interactions energy: -1421.167 where: short stacking energy: -588.319 Base-Backbone interact. energy: -2.661 local terms energy: -636.287842 where: bonds (distance) C4'-P energy: -116.167 bonds (distance) P-C4' energy: -110.653 flat angles C4'-P-C4' energy: -136.920 flat angles P-C4'-P energy: -91.526 tors. eta vs tors. theta energy: -181.022 Dist. restrs. and SS energy: 6.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2019.841352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.841352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.186247 (E_RNA) where: Base-Base interactions energy: -1412.132 where: short stacking energy: -591.977 Base-Backbone interact. energy: 1.224 local terms energy: -612.278598 where: bonds (distance) C4'-P energy: -109.255 bonds (distance) P-C4' energy: -98.311 flat angles C4'-P-C4' energy: -129.203 flat angles P-C4'-P energy: -91.713 tors. eta vs tors. theta energy: -183.796 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1941.173682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.173682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.344343 (E_RNA) where: Base-Base interactions energy: -1338.325 where: short stacking energy: -557.828 Base-Backbone interact. energy: -2.974 local terms energy: -605.045629 where: bonds (distance) C4'-P energy: -101.386 bonds (distance) P-C4' energy: -119.178 flat angles C4'-P-C4' energy: -132.758 flat angles P-C4'-P energy: -73.824 tors. eta vs tors. theta energy: -177.900 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1868.942670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.942670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.736805 (E_RNA) where: Base-Base interactions energy: -1299.237 where: short stacking energy: -512.877 Base-Backbone interact. energy: -0.099 local terms energy: -573.401127 where: bonds (distance) C4'-P energy: -100.633 bonds (distance) P-C4' energy: -103.546 flat angles C4'-P-C4' energy: -122.839 flat angles P-C4'-P energy: -83.808 tors. eta vs tors. theta energy: -162.575 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1754.993790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.993790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.287722 (E_RNA) where: Base-Base interactions energy: -1232.011 where: short stacking energy: -477.737 Base-Backbone interact. energy: -4.254 local terms energy: -521.022798 where: bonds (distance) C4'-P energy: -87.535 bonds (distance) P-C4' energy: -113.998 flat angles C4'-P-C4' energy: -110.651 flat angles P-C4'-P energy: -63.822 tors. eta vs tors. theta energy: -145.017 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1637.387090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.387090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.601902 (E_RNA) where: Base-Base interactions energy: -1114.949 where: short stacking energy: -457.691 Base-Backbone interact. energy: 10.145 local terms energy: -534.798206 where: bonds (distance) C4'-P energy: -100.938 bonds (distance) P-C4' energy: -104.846 flat angles C4'-P-C4' energy: -113.484 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -141.230 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1672.651935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.651935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.897814 (E_RNA) where: Base-Base interactions energy: -1124.526 where: short stacking energy: -483.230 Base-Backbone interact. energy: -1.251 local terms energy: -551.120552 where: bonds (distance) C4'-P energy: -95.734 bonds (distance) P-C4' energy: -113.380 flat angles C4'-P-C4' energy: -115.040 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -150.461 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1538.038867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.038867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.456563 (E_RNA) where: Base-Base interactions energy: -1035.875 where: short stacking energy: -405.689 Base-Backbone interact. energy: -1.718 local terms energy: -504.863681 where: bonds (distance) C4'-P energy: -85.262 bonds (distance) P-C4' energy: -104.349 flat angles C4'-P-C4' energy: -111.906 flat angles P-C4'-P energy: -77.348 tors. eta vs tors. theta energy: -125.999 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2233.958464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.958464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.381768 (E_RNA) where: Base-Base interactions energy: -1569.486 where: short stacking energy: -630.750 Base-Backbone interact. energy: 3.680 local terms energy: -671.575726 where: bonds (distance) C4'-P energy: -119.610 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -143.199 flat angles P-C4'-P energy: -88.091 tors. eta vs tors. theta energy: -198.416 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2146.345275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.345275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.315712 (E_RNA) where: Base-Base interactions energy: -1491.452 where: short stacking energy: -610.534 Base-Backbone interact. energy: -1.799 local terms energy: -658.065337 where: bonds (distance) C4'-P energy: -120.048 bonds (distance) P-C4' energy: -117.138 flat angles C4'-P-C4' energy: -141.106 flat angles P-C4'-P energy: -92.079 tors. eta vs tors. theta energy: -187.694 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2091.843343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.843343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.108519 (E_RNA) where: Base-Base interactions energy: -1455.634 where: short stacking energy: -605.909 Base-Backbone interact. energy: 1.788 local terms energy: -645.262754 where: bonds (distance) C4'-P energy: -110.553 bonds (distance) P-C4' energy: -117.552 flat angles C4'-P-C4' energy: -141.616 flat angles P-C4'-P energy: -72.848 tors. eta vs tors. theta energy: -202.694 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2024.408937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.408937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.204566 (E_RNA) where: Base-Base interactions energy: -1371.168 where: short stacking energy: -586.510 Base-Backbone interact. energy: 0.960 local terms energy: -658.996231 where: bonds (distance) C4'-P energy: -119.362 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -141.773 flat angles P-C4'-P energy: -98.245 tors. eta vs tors. theta energy: -187.528 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1960.916270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.916270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.869015 (E_RNA) where: Base-Base interactions energy: -1334.172 where: short stacking energy: -560.070 Base-Backbone interact. energy: -2.559 local terms energy: -626.137546 where: bonds (distance) C4'-P energy: -112.124 bonds (distance) P-C4' energy: -114.618 flat angles C4'-P-C4' energy: -126.600 flat angles P-C4'-P energy: -93.219 tors. eta vs tors. theta energy: -179.576 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1818.025313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.025313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.066348 (E_RNA) where: Base-Base interactions energy: -1250.203 where: short stacking energy: -534.664 Base-Backbone interact. energy: -1.849 local terms energy: -570.014371 where: bonds (distance) C4'-P energy: -95.120 bonds (distance) P-C4' energy: -110.458 flat angles C4'-P-C4' energy: -116.634 flat angles P-C4'-P energy: -77.555 tors. eta vs tors. theta energy: -170.248 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1715.864512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.864512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.114565 (E_RNA) where: Base-Base interactions energy: -1179.339 where: short stacking energy: -497.872 Base-Backbone interact. energy: -3.633 local terms energy: -538.142940 where: bonds (distance) C4'-P energy: -98.682 bonds (distance) P-C4' energy: -98.034 flat angles C4'-P-C4' energy: -110.050 flat angles P-C4'-P energy: -74.620 tors. eta vs tors. theta energy: -156.756 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: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1683.478913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.478913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.664453 (E_RNA) where: Base-Base interactions energy: -1154.940 where: short stacking energy: -463.673 Base-Backbone interact. energy: 4.729 local terms energy: -536.453662 where: bonds (distance) C4'-P energy: -104.982 bonds (distance) P-C4' energy: -103.458 flat angles C4'-P-C4' energy: -112.199 flat angles P-C4'-P energy: -75.671 tors. eta vs tors. theta energy: -140.143 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1647.815178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.815178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.242318 (E_RNA) where: Base-Base interactions energy: -1143.036 where: short stacking energy: -484.164 Base-Backbone interact. energy: -1.875 local terms energy: -506.331270 where: bonds (distance) C4'-P energy: -95.399 bonds (distance) P-C4' energy: -92.551 flat angles C4'-P-C4' energy: -112.426 flat angles P-C4'-P energy: -67.476 tors. eta vs tors. theta energy: -138.480 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: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1517.378435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.378435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.297513 (E_RNA) where: Base-Base interactions energy: -1015.649 where: short stacking energy: -423.167 Base-Backbone interact. energy: -0.239 local terms energy: -504.408672 where: bonds (distance) C4'-P energy: -105.661 bonds (distance) P-C4' energy: -102.336 flat angles C4'-P-C4' energy: -99.866 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: -126.234 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2214.951215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.951215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.858468 (E_RNA) where: Base-Base interactions energy: -1553.392 where: short stacking energy: -636.410 Base-Backbone interact. energy: -0.900 local terms energy: -664.566442 where: bonds (distance) C4'-P energy: -116.748 bonds (distance) P-C4' energy: -120.408 flat angles C4'-P-C4' energy: -137.080 flat angles P-C4'-P energy: -96.142 tors. eta vs tors. theta energy: -194.188 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: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2168.339353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.339353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.808344 (E_RNA) where: Base-Base interactions energy: -1488.258 where: short stacking energy: -619.743 Base-Backbone interact. energy: -2.413 local terms energy: -682.136898 where: bonds (distance) C4'-P energy: -111.465 bonds (distance) P-C4' energy: -120.855 flat angles C4'-P-C4' energy: -151.059 flat angles P-C4'-P energy: -100.625 tors. eta vs tors. theta energy: -198.132 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2122.473654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.473654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.716665 (E_RNA) where: Base-Base interactions energy: -1471.865 where: short stacking energy: -601.686 Base-Backbone interact. energy: -2.511 local terms energy: -651.340601 where: bonds (distance) C4'-P energy: -113.973 bonds (distance) P-C4' energy: -125.803 flat angles C4'-P-C4' energy: -122.365 flat angles P-C4'-P energy: -95.095 tors. eta vs tors. theta energy: -194.105 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: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2030.829351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.829351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.431101 (E_RNA) where: Base-Base interactions energy: -1397.628 where: short stacking energy: -598.669 Base-Backbone interact. energy: 1.201 local terms energy: -637.004063 where: bonds (distance) C4'-P energy: -104.010 bonds (distance) P-C4' energy: -121.340 flat angles C4'-P-C4' energy: -139.476 flat angles P-C4'-P energy: -93.050 tors. eta vs tors. theta energy: -179.128 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1986.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.981121 (E_RNA) where: Base-Base interactions energy: -1381.831 where: short stacking energy: -588.874 Base-Backbone interact. energy: -1.089 local terms energy: -606.060553 where: bonds (distance) C4'-P energy: -104.952 bonds (distance) P-C4' energy: -104.636 flat angles C4'-P-C4' energy: -118.841 flat angles P-C4'-P energy: -93.340 tors. eta vs tors. theta energy: -184.291 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1824.458280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.458280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.287439 (E_RNA) where: Base-Base interactions energy: -1261.922 where: short stacking energy: -516.730 Base-Backbone interact. energy: -1.324 local terms energy: -564.040716 where: bonds (distance) C4'-P energy: -85.930 bonds (distance) P-C4' energy: -104.499 flat angles C4'-P-C4' energy: -114.789 flat angles P-C4'-P energy: -91.221 tors. eta vs tors. theta energy: -167.602 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: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1817.508587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.508587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.647693 (E_RNA) where: Base-Base interactions energy: -1247.710 where: short stacking energy: -505.629 Base-Backbone interact. energy: -0.809 local terms energy: -570.129211 where: bonds (distance) C4'-P energy: -96.538 bonds (distance) P-C4' energy: -96.870 flat angles C4'-P-C4' energy: -125.521 flat angles P-C4'-P energy: -92.043 tors. eta vs tors. theta energy: -159.157 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1691.787516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.787516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.083563 (E_RNA) where: Base-Base interactions energy: -1158.075 where: short stacking energy: -494.882 Base-Backbone interact. energy: -5.745 local terms energy: -531.263742 where: bonds (distance) C4'-P energy: -94.639 bonds (distance) P-C4' energy: -89.203 flat angles C4'-P-C4' energy: -123.330 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -159.422 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1601.289833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.902426 (E_RNA) where: Base-Base interactions energy: -1104.645 where: short stacking energy: -452.063 Base-Backbone interact. energy: 2.219 local terms energy: -501.475577 where: bonds (distance) C4'-P energy: -89.406 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -116.615 flat angles P-C4'-P energy: -77.948 tors. eta vs tors. theta energy: -131.750 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: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1495.315517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.315517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.238748 (E_RNA) where: Base-Base interactions energy: -1033.081 where: short stacking energy: -411.341 Base-Backbone interact. energy: -0.526 local terms energy: -468.631956 where: bonds (distance) C4'-P energy: -96.354 bonds (distance) P-C4' energy: -81.799 flat angles C4'-P-C4' energy: -111.195 flat angles P-C4'-P energy: -52.622 tors. eta vs tors. theta energy: -126.663 Dist. restrs. and SS energy: 6.923 (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: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2202.142774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.142774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.047580 (E_RNA) where: Base-Base interactions energy: -1538.185 where: short stacking energy: -616.875 Base-Backbone interact. energy: -3.035 local terms energy: -664.827639 where: bonds (distance) C4'-P energy: -117.218 bonds (distance) P-C4' energy: -115.601 flat angles C4'-P-C4' energy: -134.645 flat angles P-C4'-P energy: -97.189 tors. eta vs tors. theta energy: -200.175 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2148.251518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.251518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.728183 (E_RNA) where: Base-Base interactions energy: -1475.870 where: short stacking energy: -614.895 Base-Backbone interact. energy: -1.946 local terms energy: -672.912161 where: bonds (distance) C4'-P energy: -110.470 bonds (distance) P-C4' energy: -137.927 flat angles C4'-P-C4' energy: -135.349 flat angles P-C4'-P energy: -87.192 tors. eta vs tors. theta energy: -201.974 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: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2099.305428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.305428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.187566 (E_RNA) where: Base-Base interactions energy: -1451.951 where: short stacking energy: -602.892 Base-Backbone interact. energy: 2.409 local terms energy: -654.645959 where: bonds (distance) C4'-P energy: -109.523 bonds (distance) P-C4' energy: -116.570 flat angles C4'-P-C4' energy: -144.689 flat angles P-C4'-P energy: -91.015 tors. eta vs tors. theta energy: -192.849 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2007.603763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.603763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.039699 (E_RNA) where: Base-Base interactions energy: -1404.307 where: short stacking energy: -579.499 Base-Backbone interact. energy: -0.811 local terms energy: -604.920973 where: bonds (distance) C4'-P energy: -102.720 bonds (distance) P-C4' energy: -117.610 flat angles C4'-P-C4' energy: -128.468 flat angles P-C4'-P energy: -72.395 tors. eta vs tors. theta energy: -183.728 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1938.787169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.787169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.164588 (E_RNA) where: Base-Base interactions energy: -1364.506 where: short stacking energy: -553.016 Base-Backbone interact. energy: -0.429 local terms energy: -577.229377 where: bonds (distance) C4'-P energy: -113.801 bonds (distance) P-C4' energy: -86.729 flat angles C4'-P-C4' energy: -109.428 flat angles P-C4'-P energy: -89.739 tors. eta vs tors. theta energy: -177.531 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: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1829.083250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.083250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.018517 (E_RNA) where: Base-Base interactions energy: -1224.800 where: short stacking energy: -531.206 Base-Backbone interact. energy: -1.080 local terms energy: -607.138537 where: bonds (distance) C4'-P energy: -111.185 bonds (distance) P-C4' energy: -113.755 flat angles C4'-P-C4' energy: -129.488 flat angles P-C4'-P energy: -77.624 tors. eta vs tors. theta energy: -175.085 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1787.718374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.718374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.559027 (E_RNA) where: Base-Base interactions energy: -1234.042 where: short stacking energy: -515.928 Base-Backbone interact. energy: -4.907 local terms energy: -550.610078 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -104.558 flat angles C4'-P-C4' energy: -119.642 flat angles P-C4'-P energy: -81.199 tors. eta vs tors. theta energy: -154.683 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1696.129810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.129810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.822906 (E_RNA) where: Base-Base interactions energy: -1156.869 where: short stacking energy: -474.582 Base-Backbone interact. energy: -2.658 local terms energy: -540.295799 where: bonds (distance) C4'-P energy: -110.953 bonds (distance) P-C4' energy: -99.084 flat angles C4'-P-C4' energy: -114.071 flat angles P-C4'-P energy: -72.723 tors. eta vs tors. theta energy: -143.465 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: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1615.058346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.058346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.152660 (E_RNA) where: Base-Base interactions energy: -1112.321 where: short stacking energy: -480.318 Base-Backbone interact. energy: -2.043 local terms energy: -504.789097 where: bonds (distance) C4'-P energy: -89.010 bonds (distance) P-C4' energy: -94.826 flat angles C4'-P-C4' energy: -106.734 flat angles P-C4'-P energy: -70.769 tors. eta vs tors. theta energy: -143.449 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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1544.975556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.019331 (E_RNA) where: Base-Base interactions energy: -1042.561 where: short stacking energy: -433.791 Base-Backbone interact. energy: 2.276 local terms energy: -508.734728 where: bonds (distance) C4'-P energy: -98.363 bonds (distance) P-C4' energy: -108.963 flat angles C4'-P-C4' energy: -104.407 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -122.778 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: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2172.665809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.665809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.056781 (E_RNA) where: Base-Base interactions energy: -1498.588 where: short stacking energy: -626.734 Base-Backbone interact. energy: -0.526 local terms energy: -675.942947 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -118.999 flat angles C4'-P-C4' energy: -139.435 flat angles P-C4'-P energy: -94.826 tors. eta vs tors. theta energy: -204.101 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2149.472911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.472911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.164603 (E_RNA) where: Base-Base interactions energy: -1500.499 where: short stacking energy: -602.845 Base-Backbone interact. energy: -1.820 local terms energy: -651.846156 where: bonds (distance) C4'-P energy: -128.639 bonds (distance) P-C4' energy: -108.618 flat angles C4'-P-C4' energy: -138.690 flat angles P-C4'-P energy: -96.492 tors. eta vs tors. theta energy: -179.408 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: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2077.291654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.291654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.468641 (E_RNA) where: Base-Base interactions energy: -1428.723 where: short stacking energy: -577.736 Base-Backbone interact. energy: -1.894 local terms energy: -650.851741 where: bonds (distance) C4'-P energy: -116.449 bonds (distance) P-C4' energy: -120.218 flat angles C4'-P-C4' energy: -130.718 flat angles P-C4'-P energy: -88.796 tors. eta vs tors. theta energy: -194.671 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: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1998.253245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.253245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.794083 (E_RNA) where: Base-Base interactions energy: -1387.050 where: short stacking energy: -563.813 Base-Backbone interact. energy: -1.211 local terms energy: -612.533177 where: bonds (distance) C4'-P energy: -100.885 bonds (distance) P-C4' energy: -114.624 flat angles C4'-P-C4' energy: -136.021 flat angles P-C4'-P energy: -81.748 tors. eta vs tors. theta energy: -179.255 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: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1979.196445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.196445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.411141 (E_RNA) where: Base-Base interactions energy: -1356.038 where: short stacking energy: -565.418 Base-Backbone interact. energy: -1.168 local terms energy: -624.204273 where: bonds (distance) C4'-P energy: -116.152 bonds (distance) P-C4' energy: -125.572 flat angles C4'-P-C4' energy: -119.108 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -179.682 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1799.666135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.666135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.404467 (E_RNA) where: Base-Base interactions energy: -1221.347 where: short stacking energy: -511.592 Base-Backbone interact. energy: -2.289 local terms energy: -578.768167 where: bonds (distance) C4'-P energy: -93.018 bonds (distance) P-C4' energy: -112.092 flat angles C4'-P-C4' energy: -125.717 flat angles P-C4'-P energy: -89.162 tors. eta vs tors. theta energy: -158.780 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: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1808.874627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.874627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.037068 (E_RNA) where: Base-Base interactions energy: -1237.383 where: short stacking energy: -510.845 Base-Backbone interact. energy: -0.051 local terms energy: -575.603134 where: bonds (distance) C4'-P energy: -111.608 bonds (distance) P-C4' energy: -103.407 flat angles C4'-P-C4' energy: -128.313 flat angles P-C4'-P energy: -80.550 tors. eta vs tors. theta energy: -151.726 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: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1700.558797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.558797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.527589 (E_RNA) where: Base-Base interactions energy: -1177.741 where: short stacking energy: -488.188 Base-Backbone interact. energy: 4.131 local terms energy: -528.917698 where: bonds (distance) C4'-P energy: -75.182 bonds (distance) P-C4' energy: -111.753 flat angles C4'-P-C4' energy: -111.936 flat angles P-C4'-P energy: -77.239 tors. eta vs tors. theta energy: -152.808 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1567.285710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.285710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.772777 (E_RNA) where: Base-Base interactions energy: -1047.100 where: short stacking energy: -418.027 Base-Backbone interact. energy: 1.588 local terms energy: -525.260534 where: bonds (distance) C4'-P energy: -97.500 bonds (distance) P-C4' energy: -106.690 flat angles C4'-P-C4' energy: -108.730 flat angles P-C4'-P energy: -81.822 tors. eta vs tors. theta energy: -130.518 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1496.020457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.020457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.287681 (E_RNA) where: Base-Base interactions energy: -1042.139 where: short stacking energy: -423.202 Base-Backbone interact. energy: 1.445 local terms energy: -460.593590 where: bonds (distance) C4'-P energy: -87.349 bonds (distance) P-C4' energy: -91.309 flat angles C4'-P-C4' energy: -109.057 flat angles P-C4'-P energy: -55.948 tors. eta vs tors. theta energy: -116.930 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: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2194.150108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.150108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.031083 (E_RNA) where: Base-Base interactions energy: -1517.692 where: short stacking energy: -626.402 Base-Backbone interact. energy: -1.553 local terms energy: -677.786112 where: bonds (distance) C4'-P energy: -117.843 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -140.519 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -194.745 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2126.617384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.617384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.311299 (E_RNA) where: Base-Base interactions energy: -1475.526 where: short stacking energy: -616.900 Base-Backbone interact. energy: -3.245 local terms energy: -652.540479 where: bonds (distance) C4'-P energy: -119.522 bonds (distance) P-C4' energy: -105.092 flat angles C4'-P-C4' energy: -136.344 flat angles P-C4'-P energy: -98.405 tors. eta vs tors. theta energy: -193.179 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2127.440781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.440781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.852512 (E_RNA) where: Base-Base interactions energy: -1479.324 where: short stacking energy: -584.899 Base-Backbone interact. energy: -1.062 local terms energy: -649.467179 where: bonds (distance) C4'-P energy: -115.685 bonds (distance) P-C4' energy: -119.502 flat angles C4'-P-C4' energy: -136.136 flat angles P-C4'-P energy: -93.584 tors. eta vs tors. theta energy: -184.560 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1986.565352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.565352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.805347 (E_RNA) where: Base-Base interactions energy: -1368.713 where: short stacking energy: -558.005 Base-Backbone interact. energy: -0.410 local terms energy: -619.681763 where: bonds (distance) C4'-P energy: -110.598 bonds (distance) P-C4' energy: -110.335 flat angles C4'-P-C4' energy: -136.282 flat angles P-C4'-P energy: -89.138 tors. eta vs tors. theta energy: -173.328 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1935.267047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.267047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.724575 (E_RNA) where: Base-Base interactions energy: -1336.668 where: short stacking energy: -552.208 Base-Backbone interact. energy: 0.200 local terms energy: -602.256740 where: bonds (distance) C4'-P energy: -105.718 bonds (distance) P-C4' energy: -117.191 flat angles C4'-P-C4' energy: -130.221 flat angles P-C4'-P energy: -77.838 tors. eta vs tors. theta energy: -171.289 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1789.691178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.691178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.394312 (E_RNA) where: Base-Base interactions energy: -1240.011 where: short stacking energy: -502.455 Base-Backbone interact. energy: 0.364 local terms energy: -551.747683 where: bonds (distance) C4'-P energy: -97.104 bonds (distance) P-C4' energy: -105.336 flat angles C4'-P-C4' energy: -120.243 flat angles P-C4'-P energy: -85.197 tors. eta vs tors. theta energy: -143.867 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: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1804.183839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.183839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.906550 (E_RNA) where: Base-Base interactions energy: -1227.924 where: short stacking energy: -498.074 Base-Backbone interact. energy: -1.489 local terms energy: -577.493410 where: bonds (distance) C4'-P energy: -95.604 bonds (distance) P-C4' energy: -104.729 flat angles C4'-P-C4' energy: -125.010 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: -164.053 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1673.583961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.583961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.624909 (E_RNA) where: Base-Base interactions energy: -1153.320 where: short stacking energy: -487.715 Base-Backbone interact. energy: -1.462 local terms energy: -523.842791 where: bonds (distance) C4'-P energy: -106.593 bonds (distance) P-C4' energy: -101.638 flat angles C4'-P-C4' energy: -111.619 flat angles P-C4'-P energy: -69.494 tors. eta vs tors. theta energy: -134.500 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1529.751067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.751067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.529213 (E_RNA) where: Base-Base interactions energy: -1049.758 where: short stacking energy: -439.323 Base-Backbone interact. energy: -1.303 local terms energy: -484.467949 where: bonds (distance) C4'-P energy: -94.029 bonds (distance) P-C4' energy: -93.371 flat angles C4'-P-C4' energy: -112.325 flat angles P-C4'-P energy: -66.779 tors. eta vs tors. theta energy: -117.963 Dist. restrs. and SS energy: 5.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1480.107978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.107978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.442367 (E_RNA) where: Base-Base interactions energy: -1033.306 where: short stacking energy: -402.202 Base-Backbone interact. energy: -5.174 local terms energy: -449.962984 where: bonds (distance) C4'-P energy: -100.616 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -110.924 flat angles P-C4'-P energy: -41.119 tors. eta vs tors. theta energy: -119.443 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2175.788267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.788267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.803451 (E_RNA) where: Base-Base interactions energy: -1504.622 where: short stacking energy: -624.052 Base-Backbone interact. energy: 0.132 local terms energy: -673.313706 where: bonds (distance) C4'-P energy: -115.993 bonds (distance) P-C4' energy: -121.312 flat angles C4'-P-C4' energy: -148.845 flat angles P-C4'-P energy: -92.203 tors. eta vs tors. theta energy: -194.960 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2145.010695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.010695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.775476 (E_RNA) where: Base-Base interactions energy: -1470.641 where: short stacking energy: -605.209 Base-Backbone interact. energy: -1.467 local terms energy: -675.667140 where: bonds (distance) C4'-P energy: -131.381 bonds (distance) P-C4' energy: -122.147 flat angles C4'-P-C4' energy: -144.320 flat angles P-C4'-P energy: -81.646 tors. eta vs tors. theta energy: -196.173 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2113.910951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.910951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.293545 (E_RNA) where: Base-Base interactions energy: -1468.662 where: short stacking energy: -584.673 Base-Backbone interact. energy: -0.066 local terms energy: -649.565262 where: bonds (distance) C4'-P energy: -116.081 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -138.418 flat angles P-C4'-P energy: -87.819 tors. eta vs tors. theta energy: -187.397 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1994.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.153147 (E_RNA) where: Base-Base interactions energy: -1360.348 where: short stacking energy: -568.872 Base-Backbone interact. energy: -1.593 local terms energy: -634.212322 where: bonds (distance) C4'-P energy: -105.202 bonds (distance) P-C4' energy: -130.118 flat angles C4'-P-C4' energy: -128.009 flat angles P-C4'-P energy: -93.045 tors. eta vs tors. theta energy: -177.838 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1926.027349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.027349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.828563 (E_RNA) where: Base-Base interactions energy: -1315.502 where: short stacking energy: -574.584 Base-Backbone interact. energy: 0.793 local terms energy: -615.119364 where: bonds (distance) C4'-P energy: -116.981 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -132.396 flat angles P-C4'-P energy: -71.402 tors. eta vs tors. theta energy: -179.503 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: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1856.102501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.102501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.088473 (E_RNA) where: Base-Base interactions energy: -1265.309 where: short stacking energy: -537.605 Base-Backbone interact. energy: -2.004 local terms energy: -592.774863 where: bonds (distance) C4'-P energy: -97.942 bonds (distance) P-C4' energy: -105.571 flat angles C4'-P-C4' energy: -131.650 flat angles P-C4'-P energy: -93.245 tors. eta vs tors. theta energy: -164.367 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1768.541799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.541799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.437034 (E_RNA) where: Base-Base interactions energy: -1220.693 where: short stacking energy: -477.338 Base-Backbone interact. energy: -0.558 local terms energy: -553.185469 where: bonds (distance) C4'-P energy: -97.298 bonds (distance) P-C4' energy: -108.528 flat angles C4'-P-C4' energy: -120.662 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -152.476 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1599.682570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.682570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.215773 (E_RNA) where: Base-Base interactions energy: -1084.124 where: short stacking energy: -452.722 Base-Backbone interact. energy: -0.462 local terms energy: -518.630092 where: bonds (distance) C4'-P energy: -92.753 bonds (distance) P-C4' energy: -88.273 flat angles C4'-P-C4' energy: -112.963 flat angles P-C4'-P energy: -79.038 tors. eta vs tors. theta energy: -145.603 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1568.791814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.791814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.932330 (E_RNA) where: Base-Base interactions energy: -1075.658 where: short stacking energy: -444.000 Base-Backbone interact. energy: -2.664 local terms energy: -502.609868 where: bonds (distance) C4'-P energy: -83.878 bonds (distance) P-C4' energy: -101.464 flat angles C4'-P-C4' energy: -110.774 flat angles P-C4'-P energy: -80.261 tors. eta vs tors. theta energy: -126.233 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1492.303440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.272260 (E_RNA) where: Base-Base interactions energy: -1010.266 where: short stacking energy: -421.200 Base-Backbone interact. energy: 1.620 local terms energy: -489.626735 where: bonds (distance) C4'-P energy: -84.474 bonds (distance) P-C4' energy: -103.678 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -74.110 tors. eta vs tors. theta energy: -133.789 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2176.761470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.761470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.458493 (E_RNA) where: Base-Base interactions energy: -1496.715 where: short stacking energy: -596.440 Base-Backbone interact. energy: -3.296 local terms energy: -679.447466 where: bonds (distance) C4'-P energy: -126.562 bonds (distance) P-C4' energy: -116.257 flat angles C4'-P-C4' energy: -149.728 flat angles P-C4'-P energy: -92.899 tors. eta vs tors. theta energy: -194.002 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: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2144.738848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.738848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.810809 (E_RNA) where: Base-Base interactions energy: -1474.245 where: short stacking energy: -612.517 Base-Backbone interact. energy: -1.413 local terms energy: -672.152018 where: bonds (distance) C4'-P energy: -113.087 bonds (distance) P-C4' energy: -121.927 flat angles C4'-P-C4' energy: -141.944 flat angles P-C4'-P energy: -96.475 tors. eta vs tors. theta energy: -198.719 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2102.621062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.621062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.575303 (E_RNA) where: Base-Base interactions energy: -1462.851 where: short stacking energy: -617.119 Base-Backbone interact. energy: 4.247 local terms energy: -646.970697 where: bonds (distance) C4'-P energy: -113.241 bonds (distance) P-C4' energy: -120.521 flat angles C4'-P-C4' energy: -123.672 flat angles P-C4'-P energy: -101.159 tors. eta vs tors. theta energy: -188.378 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1983.922924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.922924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.136180 (E_RNA) where: Base-Base interactions energy: -1354.718 where: short stacking energy: -586.866 Base-Backbone interact. energy: -0.419 local terms energy: -630.999533 where: bonds (distance) C4'-P energy: -118.011 bonds (distance) P-C4' energy: -120.944 flat angles C4'-P-C4' energy: -132.326 flat angles P-C4'-P energy: -77.521 tors. eta vs tors. theta energy: -182.198 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1869.912967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.912967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.269586 (E_RNA) where: Base-Base interactions energy: -1319.718 where: short stacking energy: -541.558 Base-Backbone interact. energy: -2.117 local terms energy: -549.434272 where: bonds (distance) C4'-P energy: -95.581 bonds (distance) P-C4' energy: -93.313 flat angles C4'-P-C4' energy: -127.820 flat angles P-C4'-P energy: -70.881 tors. eta vs tors. theta energy: -161.840 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1888.635159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.635159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.315068 (E_RNA) where: Base-Base interactions energy: -1315.121 where: short stacking energy: -540.458 Base-Backbone interact. energy: 0.238 local terms energy: -575.432275 where: bonds (distance) C4'-P energy: -92.042 bonds (distance) P-C4' energy: -103.035 flat angles C4'-P-C4' energy: -126.984 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -169.385 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1732.628283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.628283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.473014 (E_RNA) where: Base-Base interactions energy: -1145.882 where: short stacking energy: -476.689 Base-Backbone interact. energy: -1.867 local terms energy: -588.723411 where: bonds (distance) C4'-P energy: -112.778 bonds (distance) P-C4' energy: -110.354 flat angles C4'-P-C4' energy: -130.239 flat angles P-C4'-P energy: -81.376 tors. eta vs tors. theta energy: -153.977 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1565.671244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.671244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.991981 (E_RNA) where: Base-Base interactions energy: -1080.661 where: short stacking energy: -437.239 Base-Backbone interact. energy: 4.942 local terms energy: -495.272835 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -103.144 flat angles C4'-P-C4' energy: -110.458 flat angles P-C4'-P energy: -67.691 tors. eta vs tors. theta energy: -119.179 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1560.812812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.812812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.738549 (E_RNA) where: Base-Base interactions energy: -1068.369 where: short stacking energy: -429.013 Base-Backbone interact. energy: -3.590 local terms energy: -492.779890 where: bonds (distance) C4'-P energy: -93.383 bonds (distance) P-C4' energy: -96.651 flat angles C4'-P-C4' energy: -110.364 flat angles P-C4'-P energy: -73.653 tors. eta vs tors. theta energy: -118.729 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1462.606980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.606980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.495549 (E_RNA) where: Base-Base interactions energy: -1007.671 where: short stacking energy: -397.734 Base-Backbone interact. energy: -3.642 local terms energy: -457.181865 where: bonds (distance) C4'-P energy: -80.469 bonds (distance) P-C4' energy: -86.533 flat angles C4'-P-C4' energy: -112.385 flat angles P-C4'-P energy: -72.531 tors. eta vs tors. theta energy: -105.264 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2194.802884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.802884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.549859 (E_RNA) where: Base-Base interactions energy: -1503.327 where: short stacking energy: -615.821 Base-Backbone interact. energy: -2.935 local terms energy: -691.287746 where: bonds (distance) C4'-P energy: -108.745 bonds (distance) P-C4' energy: -145.717 flat angles C4'-P-C4' energy: -145.033 flat angles P-C4'-P energy: -101.634 tors. eta vs tors. theta energy: -190.159 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2141.914389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.914389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.598101 (E_RNA) where: Base-Base interactions energy: -1466.960 where: short stacking energy: -609.555 Base-Backbone interact. energy: -3.094 local terms energy: -676.544500 where: bonds (distance) C4'-P energy: -127.433 bonds (distance) P-C4' energy: -113.691 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -97.708 tors. eta vs tors. theta energy: -198.187 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2112.202070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.202070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.776595 (E_RNA) where: Base-Base interactions energy: -1482.061 where: short stacking energy: -605.041 Base-Backbone interact. energy: -1.767 local terms energy: -630.948341 where: bonds (distance) C4'-P energy: -103.906 bonds (distance) P-C4' energy: -110.151 flat angles C4'-P-C4' energy: -141.125 flat angles P-C4'-P energy: -84.136 tors. eta vs tors. theta energy: -191.630 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1981.758523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.758523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.951941 (E_RNA) where: Base-Base interactions energy: -1341.552 where: short stacking energy: -562.645 Base-Backbone interact. energy: -2.117 local terms energy: -641.283206 where: bonds (distance) C4'-P energy: -122.173 bonds (distance) P-C4' energy: -112.060 flat angles C4'-P-C4' energy: -144.085 flat angles P-C4'-P energy: -86.420 tors. eta vs tors. theta energy: -176.544 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1867.941423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.941423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.129863 (E_RNA) where: Base-Base interactions energy: -1272.079 where: short stacking energy: -534.544 Base-Backbone interact. energy: -2.068 local terms energy: -596.982325 where: bonds (distance) C4'-P energy: -107.284 bonds (distance) P-C4' energy: -118.266 flat angles C4'-P-C4' energy: -127.854 flat angles P-C4'-P energy: -80.160 tors. eta vs tors. theta energy: -163.419 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: 6, replica: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1853.740548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.740548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.082745 (E_RNA) where: Base-Base interactions energy: -1289.116 where: short stacking energy: -533.615 Base-Backbone interact. energy: 0.842 local terms energy: -567.808207 where: bonds (distance) C4'-P energy: -90.009 bonds (distance) P-C4' energy: -108.322 flat angles C4'-P-C4' energy: -127.766 flat angles P-C4'-P energy: -76.176 tors. eta vs tors. theta energy: -165.534 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1752.039774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.039774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.922364 (E_RNA) where: Base-Base interactions energy: -1203.752 where: short stacking energy: -479.666 Base-Backbone interact. energy: 3.987 local terms energy: -556.158116 where: bonds (distance) C4'-P energy: -103.303 bonds (distance) P-C4' energy: -93.128 flat angles C4'-P-C4' energy: -125.229 flat angles P-C4'-P energy: -83.920 tors. eta vs tors. theta energy: -150.578 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1564.274044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.263976 (E_RNA) where: Base-Base interactions energy: -1061.027 where: short stacking energy: -449.341 Base-Backbone interact. energy: 3.262 local terms energy: -520.498037 where: bonds (distance) C4'-P energy: -90.518 bonds (distance) P-C4' energy: -123.763 flat angles C4'-P-C4' energy: -121.075 flat angles P-C4'-P energy: -62.359 tors. eta vs tors. theta energy: -122.782 Dist. restrs. and SS energy: 13.990 (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: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1544.170582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.170582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.775608 (E_RNA) where: Base-Base interactions energy: -1056.431 where: short stacking energy: -426.142 Base-Backbone interact. energy: -6.290 local terms energy: -485.054561 where: bonds (distance) C4'-P energy: -110.330 bonds (distance) P-C4' energy: -84.575 flat angles C4'-P-C4' energy: -112.296 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -123.949 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1480.685652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.685652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.628955 (E_RNA) where: Base-Base interactions energy: -1023.617 where: short stacking energy: -405.967 Base-Backbone interact. energy: -0.072 local terms energy: -459.939947 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -90.634 flat angles C4'-P-C4' energy: -94.624 flat angles P-C4'-P energy: -62.286 tors. eta vs tors. theta energy: -128.089 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2192.564390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.564390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.054064 (E_RNA) where: Base-Base interactions energy: -1514.830 where: short stacking energy: -630.052 Base-Backbone interact. energy: -1.988 local terms energy: -679.236474 where: bonds (distance) C4'-P energy: -116.417 bonds (distance) P-C4' energy: -129.816 flat angles C4'-P-C4' energy: -145.694 flat angles P-C4'-P energy: -102.161 tors. eta vs tors. theta energy: -185.148 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: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2152.550163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.550163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.097750 (E_RNA) where: Base-Base interactions energy: -1491.478 where: short stacking energy: -616.753 Base-Backbone interact. energy: -0.700 local terms energy: -663.920689 where: bonds (distance) C4'-P energy: -115.055 bonds (distance) P-C4' energy: -130.592 flat angles C4'-P-C4' energy: -127.614 flat angles P-C4'-P energy: -89.888 tors. eta vs tors. theta energy: -200.771 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2069.799169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.213501 (E_RNA) where: Base-Base interactions energy: -1419.278 where: short stacking energy: -600.200 Base-Backbone interact. energy: -3.518 local terms energy: -652.416973 where: bonds (distance) C4'-P energy: -118.647 bonds (distance) P-C4' energy: -120.507 flat angles C4'-P-C4' energy: -141.804 flat angles P-C4'-P energy: -89.013 tors. eta vs tors. theta energy: -182.447 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: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1997.389463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.389463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.071809 (E_RNA) where: Base-Base interactions energy: -1379.210 where: short stacking energy: -582.044 Base-Backbone interact. energy: 7.689 local terms energy: -629.551235 where: bonds (distance) C4'-P energy: -105.302 bonds (distance) P-C4' energy: -123.395 flat angles C4'-P-C4' energy: -141.410 flat angles P-C4'-P energy: -83.547 tors. eta vs tors. theta energy: -175.897 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1847.560523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.560523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.866072 (E_RNA) where: Base-Base interactions energy: -1268.050 where: short stacking energy: -540.558 Base-Backbone interact. energy: -1.808 local terms energy: -580.007487 where: bonds (distance) C4'-P energy: -108.214 bonds (distance) P-C4' energy: -117.870 flat angles C4'-P-C4' energy: -121.257 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -167.647 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: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1874.765392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.765392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.775433 (E_RNA) where: Base-Base interactions energy: -1303.205 where: short stacking energy: -552.308 Base-Backbone interact. energy: 3.677 local terms energy: -578.247617 where: bonds (distance) C4'-P energy: -107.821 bonds (distance) P-C4' energy: -100.465 flat angles C4'-P-C4' energy: -134.947 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -168.728 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1713.976995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.976995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.893299 (E_RNA) where: Base-Base interactions energy: -1202.744 where: short stacking energy: -490.499 Base-Backbone interact. energy: -2.999 local terms energy: -510.150044 where: bonds (distance) C4'-P energy: -95.988 bonds (distance) P-C4' energy: -90.190 flat angles C4'-P-C4' energy: -110.031 flat angles P-C4'-P energy: -77.392 tors. eta vs tors. theta energy: -136.550 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1606.318641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.318641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.770448 (E_RNA) where: Base-Base interactions energy: -1121.282 where: short stacking energy: -461.895 Base-Backbone interact. energy: -2.154 local terms energy: -489.333991 where: bonds (distance) C4'-P energy: -91.906 bonds (distance) P-C4' energy: -75.323 flat angles C4'-P-C4' energy: -125.855 flat angles P-C4'-P energy: -60.695 tors. eta vs tors. theta energy: -135.555 Dist. restrs. and SS energy: 6.452 (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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1580.294881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.294881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.115150 (E_RNA) where: Base-Base interactions energy: -1074.850 where: short stacking energy: -453.928 Base-Backbone interact. energy: -0.487 local terms energy: -507.778021 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -92.912 flat angles C4'-P-C4' energy: -112.595 flat angles P-C4'-P energy: -71.729 tors. eta vs tors. theta energy: -132.581 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1526.028583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.028583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.744996 (E_RNA) where: Base-Base interactions energy: -1037.611 where: short stacking energy: -422.583 Base-Backbone interact. energy: -1.844 local terms energy: -494.289948 where: bonds (distance) C4'-P energy: -102.518 bonds (distance) P-C4' energy: -86.814 flat angles C4'-P-C4' energy: -94.191 flat angles P-C4'-P energy: -77.252 tors. eta vs tors. theta energy: -133.516 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2189.130866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.130866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.895988 (E_RNA) where: Base-Base interactions energy: -1496.961 where: short stacking energy: -612.220 Base-Backbone interact. energy: -1.709 local terms energy: -692.225526 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -119.820 flat angles C4'-P-C4' energy: -148.253 flat angles P-C4'-P energy: -98.750 tors. eta vs tors. theta energy: -193.385 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: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2131.521285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.521285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.151346 (E_RNA) where: Base-Base interactions energy: -1466.862 where: short stacking energy: -616.880 Base-Backbone interact. energy: -3.034 local terms energy: -664.254966 where: bonds (distance) C4'-P energy: -126.739 bonds (distance) P-C4' energy: -114.080 flat angles C4'-P-C4' energy: -134.040 flat angles P-C4'-P energy: -87.917 tors. eta vs tors. theta energy: -201.479 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2093.383640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.383640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.902680 (E_RNA) where: Base-Base interactions energy: -1453.841 where: short stacking energy: -609.623 Base-Backbone interact. energy: 0.566 local terms energy: -644.627537 where: bonds (distance) C4'-P energy: -108.981 bonds (distance) P-C4' energy: -103.289 flat angles C4'-P-C4' energy: -130.186 flat angles P-C4'-P energy: -101.802 tors. eta vs tors. theta energy: -200.370 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1983.986025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.986025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.868061 (E_RNA) where: Base-Base interactions energy: -1391.362 where: short stacking energy: -548.184 Base-Backbone interact. energy: 1.366 local terms energy: -599.871866 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -97.049 flat angles C4'-P-C4' energy: -123.697 flat angles P-C4'-P energy: -92.616 tors. eta vs tors. theta energy: -159.008 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1892.614718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.614718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.112694 (E_RNA) where: Base-Base interactions energy: -1272.714 where: short stacking energy: -527.684 Base-Backbone interact. energy: -2.696 local terms energy: -618.702045 where: bonds (distance) C4'-P energy: -106.898 bonds (distance) P-C4' energy: -118.590 flat angles C4'-P-C4' energy: -127.247 flat angles P-C4'-P energy: -89.210 tors. eta vs tors. theta energy: -176.758 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1860.732833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.732833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.169956 (E_RNA) where: Base-Base interactions energy: -1276.843 where: short stacking energy: -530.655 Base-Backbone interact. energy: 0.556 local terms energy: -591.882977 where: bonds (distance) C4'-P energy: -100.879 bonds (distance) P-C4' energy: -117.512 flat angles C4'-P-C4' energy: -131.015 flat angles P-C4'-P energy: -67.309 tors. eta vs tors. theta energy: -175.167 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1707.860691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.860691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.891245 (E_RNA) where: Base-Base interactions energy: -1192.820 where: short stacking energy: -476.707 Base-Backbone interact. energy: -2.332 local terms energy: -515.739087 where: bonds (distance) C4'-P energy: -90.439 bonds (distance) P-C4' energy: -107.246 flat angles C4'-P-C4' energy: -111.637 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -140.538 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: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1610.214580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.214580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.503846 (E_RNA) where: Base-Base interactions energy: -1095.186 where: short stacking energy: -439.930 Base-Backbone interact. energy: -0.859 local terms energy: -519.458808 where: bonds (distance) C4'-P energy: -107.176 bonds (distance) P-C4' energy: -93.979 flat angles C4'-P-C4' energy: -104.211 flat angles P-C4'-P energy: -88.000 tors. eta vs tors. theta energy: -126.094 Dist. restrs. and SS energy: 5.289 (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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1622.154891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.154891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.966933 (E_RNA) where: Base-Base interactions energy: -1110.408 where: short stacking energy: -461.693 Base-Backbone interact. energy: 0.394 local terms energy: -517.953132 where: bonds (distance) C4'-P energy: -114.022 bonds (distance) P-C4' energy: -87.924 flat angles C4'-P-C4' energy: -106.326 flat angles P-C4'-P energy: -84.450 tors. eta vs tors. theta energy: -125.231 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: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1512.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.243506 (E_RNA) where: Base-Base interactions energy: -1040.360 where: short stacking energy: -418.935 Base-Backbone interact. energy: 0.917 local terms energy: -476.800509 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -85.312 flat angles C4'-P-C4' energy: -130.327 flat angles P-C4'-P energy: -75.221 tors. eta vs tors. theta energy: -114.591 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: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2185.113274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.113274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.580588 (E_RNA) where: Base-Base interactions energy: -1495.763 where: short stacking energy: -611.452 Base-Backbone interact. energy: -2.951 local terms energy: -690.866422 where: bonds (distance) C4'-P energy: -131.556 bonds (distance) P-C4' energy: -122.449 flat angles C4'-P-C4' energy: -146.137 flat angles P-C4'-P energy: -99.434 tors. eta vs tors. theta energy: -191.290 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2142.415778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.415778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.197081 (E_RNA) where: Base-Base interactions energy: -1486.451 where: short stacking energy: -619.411 Base-Backbone interact. energy: -1.869 local terms energy: -657.877182 where: bonds (distance) C4'-P energy: -105.364 bonds (distance) P-C4' energy: -131.340 flat angles C4'-P-C4' energy: -124.897 flat angles P-C4'-P energy: -94.178 tors. eta vs tors. theta energy: -202.098 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: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2114.265097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.265097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.494435 (E_RNA) where: Base-Base interactions energy: -1461.179 where: short stacking energy: -601.181 Base-Backbone interact. energy: -3.310 local terms energy: -653.005103 where: bonds (distance) C4'-P energy: -118.233 bonds (distance) P-C4' energy: -121.825 flat angles C4'-P-C4' energy: -132.574 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -189.604 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1998.738405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.738405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.540374 (E_RNA) where: Base-Base interactions energy: -1393.763 where: short stacking energy: -570.873 Base-Backbone interact. energy: -5.782 local terms energy: -600.995852 where: bonds (distance) C4'-P energy: -103.705 bonds (distance) P-C4' energy: -114.291 flat angles C4'-P-C4' energy: -132.965 flat angles P-C4'-P energy: -77.654 tors. eta vs tors. theta energy: -172.381 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1879.427434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.427434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.254156 (E_RNA) where: Base-Base interactions energy: -1275.918 where: short stacking energy: -535.611 Base-Backbone interact. energy: -0.009 local terms energy: -605.327162 where: bonds (distance) C4'-P energy: -115.348 bonds (distance) P-C4' energy: -122.193 flat angles C4'-P-C4' energy: -127.604 flat angles P-C4'-P energy: -75.571 tors. eta vs tors. theta energy: -164.611 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1817.144538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.144538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.083719 (E_RNA) where: Base-Base interactions energy: -1231.749 where: short stacking energy: -516.619 Base-Backbone interact. energy: 3.368 local terms energy: -590.702465 where: bonds (distance) C4'-P energy: -98.730 bonds (distance) P-C4' energy: -123.352 flat angles C4'-P-C4' energy: -117.625 flat angles P-C4'-P energy: -79.008 tors. eta vs tors. theta energy: -171.987 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1722.620087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.620087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.877377 (E_RNA) where: Base-Base interactions energy: -1147.758 where: short stacking energy: -509.013 Base-Backbone interact. energy: -3.841 local terms energy: -574.277943 where: bonds (distance) C4'-P energy: -108.973 bonds (distance) P-C4' energy: -110.679 flat angles C4'-P-C4' energy: -125.208 flat angles P-C4'-P energy: -81.422 tors. eta vs tors. theta energy: -147.995 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1677.457697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.457697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.616229 (E_RNA) where: Base-Base interactions energy: -1152.440 where: short stacking energy: -485.811 Base-Backbone interact. energy: -1.032 local terms energy: -531.144454 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -103.157 flat angles C4'-P-C4' energy: -107.896 flat angles P-C4'-P energy: -66.784 tors. eta vs tors. theta energy: -146.401 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1564.648110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.648110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.202908 (E_RNA) where: Base-Base interactions energy: -1097.429 where: short stacking energy: -446.198 Base-Backbone interact. energy: 2.050 local terms energy: -472.824442 where: bonds (distance) C4'-P energy: -84.316 bonds (distance) P-C4' energy: -98.062 flat angles C4'-P-C4' energy: -111.600 flat angles P-C4'-P energy: -50.580 tors. eta vs tors. theta energy: -128.266 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1519.421507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.421507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.621504 (E_RNA) where: Base-Base interactions energy: -1043.682 where: short stacking energy: -403.346 Base-Backbone interact. energy: -0.541 local terms energy: -484.398537 where: bonds (distance) C4'-P energy: -105.306 bonds (distance) P-C4' energy: -117.576 flat angles C4'-P-C4' energy: -84.179 flat angles P-C4'-P energy: -66.813 tors. eta vs tors. theta energy: -110.524 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2173.514122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.514122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.345931 (E_RNA) where: Base-Base interactions energy: -1498.187 where: short stacking energy: -601.772 Base-Backbone interact. energy: -0.721 local terms energy: -676.437598 where: bonds (distance) C4'-P energy: -137.499 bonds (distance) P-C4' energy: -123.545 flat angles C4'-P-C4' energy: -137.696 flat angles P-C4'-P energy: -97.296 tors. eta vs tors. theta energy: -180.401 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2124.835676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.835676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.515576 (E_RNA) where: Base-Base interactions energy: -1462.138 where: short stacking energy: -584.292 Base-Backbone interact. energy: -3.067 local terms energy: -662.310643 where: bonds (distance) C4'-P energy: -118.312 bonds (distance) P-C4' energy: -122.397 flat angles C4'-P-C4' energy: -135.784 flat angles P-C4'-P energy: -97.511 tors. eta vs tors. theta energy: -188.307 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: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2152.022204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.022204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.785938 (E_RNA) where: Base-Base interactions energy: -1504.877 where: short stacking energy: -601.942 Base-Backbone interact. energy: -1.567 local terms energy: -648.342306 where: bonds (distance) C4'-P energy: -100.609 bonds (distance) P-C4' energy: -120.779 flat angles C4'-P-C4' energy: -145.510 flat angles P-C4'-P energy: -94.391 tors. eta vs tors. theta energy: -187.053 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2006.561053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.561053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.661957 (E_RNA) where: Base-Base interactions energy: -1421.269 where: short stacking energy: -582.326 Base-Backbone interact. energy: 8.404 local terms energy: -595.796583 where: bonds (distance) C4'-P energy: -101.735 bonds (distance) P-C4' energy: -98.962 flat angles C4'-P-C4' energy: -124.320 flat angles P-C4'-P energy: -78.100 tors. eta vs tors. theta energy: -192.680 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1907.307497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.307497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.931115 (E_RNA) where: Base-Base interactions energy: -1298.315 where: short stacking energy: -561.321 Base-Backbone interact. energy: 3.386 local terms energy: -615.001923 where: bonds (distance) C4'-P energy: -100.254 bonds (distance) P-C4' energy: -108.394 flat angles C4'-P-C4' energy: -138.773 flat angles P-C4'-P energy: -87.229 tors. eta vs tors. theta energy: -180.351 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: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1851.082574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.082574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.776618 (E_RNA) where: Base-Base interactions energy: -1249.044 where: short stacking energy: -504.803 Base-Backbone interact. energy: 3.106 local terms energy: -607.837763 where: bonds (distance) C4'-P energy: -110.462 bonds (distance) P-C4' energy: -125.647 flat angles C4'-P-C4' energy: -117.270 flat angles P-C4'-P energy: -91.643 tors. eta vs tors. theta energy: -162.815 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1732.617213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.617213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.316535 (E_RNA) where: Base-Base interactions energy: -1164.928 where: short stacking energy: -470.926 Base-Backbone interact. energy: -1.041 local terms energy: -570.347402 where: bonds (distance) C4'-P energy: -109.418 bonds (distance) P-C4' energy: -101.323 flat angles C4'-P-C4' energy: -116.303 flat angles P-C4'-P energy: -90.783 tors. eta vs tors. theta energy: -152.520 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1651.692609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.692609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.289420 (E_RNA) where: Base-Base interactions energy: -1142.477 where: short stacking energy: -467.718 Base-Backbone interact. energy: -2.061 local terms energy: -511.751199 where: bonds (distance) C4'-P energy: -98.758 bonds (distance) P-C4' energy: -112.133 flat angles C4'-P-C4' energy: -110.448 flat angles P-C4'-P energy: -60.657 tors. eta vs tors. theta energy: -129.755 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: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1606.037747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.037747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.145694 (E_RNA) where: Base-Base interactions energy: -1116.872 where: short stacking energy: -449.683 Base-Backbone interact. energy: 3.914 local terms energy: -496.187880 where: bonds (distance) C4'-P energy: -83.417 bonds (distance) P-C4' energy: -103.604 flat angles C4'-P-C4' energy: -123.669 flat angles P-C4'-P energy: -58.209 tors. eta vs tors. theta energy: -127.289 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1529.939871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.939871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.686162 (E_RNA) where: Base-Base interactions energy: -1063.681 where: short stacking energy: -426.343 Base-Backbone interact. energy: -0.911 local terms energy: -469.093436 where: bonds (distance) C4'-P energy: -97.735 bonds (distance) P-C4' energy: -79.970 flat angles C4'-P-C4' energy: -111.140 flat angles P-C4'-P energy: -73.473 tors. eta vs tors. theta energy: -106.775 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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2179.664476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.664476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.963700 (E_RNA) where: Base-Base interactions energy: -1491.416 where: short stacking energy: -609.354 Base-Backbone interact. energy: -4.054 local terms energy: -687.493569 where: bonds (distance) C4'-P energy: -125.337 bonds (distance) P-C4' energy: -122.750 flat angles C4'-P-C4' energy: -136.305 flat angles P-C4'-P energy: -106.677 tors. eta vs tors. theta energy: -196.425 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: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2144.728337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.728337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.054201 (E_RNA) where: Base-Base interactions energy: -1491.219 where: short stacking energy: -606.557 Base-Backbone interact. energy: -2.187 local terms energy: -655.648151 where: bonds (distance) C4'-P energy: -118.440 bonds (distance) P-C4' energy: -124.258 flat angles C4'-P-C4' energy: -138.799 flat angles P-C4'-P energy: -89.889 tors. eta vs tors. theta energy: -184.262 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2114.055709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.055709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.496915 (E_RNA) where: Base-Base interactions energy: -1441.402 where: short stacking energy: -588.724 Base-Backbone interact. energy: -2.222 local terms energy: -672.872580 where: bonds (distance) C4'-P energy: -116.731 bonds (distance) P-C4' energy: -127.564 flat angles C4'-P-C4' energy: -140.486 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -185.559 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1995.179445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.179445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.538011 (E_RNA) where: Base-Base interactions energy: -1356.144 where: short stacking energy: -596.628 Base-Backbone interact. energy: -3.517 local terms energy: -638.876725 where: bonds (distance) C4'-P energy: -104.355 bonds (distance) P-C4' energy: -113.564 flat angles C4'-P-C4' energy: -138.317 flat angles P-C4'-P energy: -90.320 tors. eta vs tors. theta energy: -192.320 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1925.249523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.249523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.555779 (E_RNA) where: Base-Base interactions energy: -1324.375 where: short stacking energy: -541.178 Base-Backbone interact. energy: -1.803 local terms energy: -601.377375 where: bonds (distance) C4'-P energy: -111.629 bonds (distance) P-C4' energy: -113.246 flat angles C4'-P-C4' energy: -135.631 flat angles P-C4'-P energy: -79.158 tors. eta vs tors. theta energy: -161.713 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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1851.297832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.297832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.834258 (E_RNA) where: Base-Base interactions energy: -1257.460 where: short stacking energy: -526.560 Base-Backbone interact. energy: -1.586 local terms energy: -594.788168 where: bonds (distance) C4'-P energy: -117.619 bonds (distance) P-C4' energy: -94.891 flat angles C4'-P-C4' energy: -124.359 flat angles P-C4'-P energy: -97.215 tors. eta vs tors. theta energy: -160.704 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1737.966900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.966900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.353231 (E_RNA) where: Base-Base interactions energy: -1218.851 where: short stacking energy: -481.307 Base-Backbone interact. energy: 4.942 local terms energy: -528.444597 where: bonds (distance) C4'-P energy: -93.600 bonds (distance) P-C4' energy: -99.393 flat angles C4'-P-C4' energy: -119.810 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -155.779 Dist. restrs. and SS energy: 4.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1640.167918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.167918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.215942 (E_RNA) where: Base-Base interactions energy: -1094.673 where: short stacking energy: -460.734 Base-Backbone interact. energy: -0.664 local terms energy: -549.879019 where: bonds (distance) C4'-P energy: -98.369 bonds (distance) P-C4' energy: -100.720 flat angles C4'-P-C4' energy: -129.880 flat angles P-C4'-P energy: -70.405 tors. eta vs tors. theta energy: -150.505 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1569.952284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.952284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.093467 (E_RNA) where: Base-Base interactions energy: -1093.433 where: short stacking energy: -457.253 Base-Backbone interact. energy: 5.662 local terms energy: -488.322526 where: bonds (distance) C4'-P energy: -81.589 bonds (distance) P-C4' energy: -99.142 flat angles C4'-P-C4' energy: -113.077 flat angles P-C4'-P energy: -69.934 tors. eta vs tors. theta energy: -124.582 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: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1549.883818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.883818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.756015 (E_RNA) where: Base-Base interactions energy: -1073.896 where: short stacking energy: -427.448 Base-Backbone interact. energy: -2.079 local terms energy: -477.781281 where: bonds (distance) C4'-P energy: -83.663 bonds (distance) P-C4' energy: -108.558 flat angles C4'-P-C4' energy: -112.232 flat angles P-C4'-P energy: -60.202 tors. eta vs tors. theta energy: -113.125 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2158.890684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.890684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.896914 (E_RNA) where: Base-Base interactions energy: -1463.712 where: short stacking energy: -618.445 Base-Backbone interact. energy: -3.928 local terms energy: -695.256569 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -132.369 flat angles C4'-P-C4' energy: -142.796 flat angles P-C4'-P energy: -93.974 tors. eta vs tors. theta energy: -195.395 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2152.711805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.711805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.846116 (E_RNA) where: Base-Base interactions energy: -1486.890 where: short stacking energy: -616.019 Base-Backbone interact. energy: -0.874 local terms energy: -668.081673 where: bonds (distance) C4'-P energy: -118.724 bonds (distance) P-C4' energy: -124.697 flat angles C4'-P-C4' energy: -133.717 flat angles P-C4'-P energy: -92.593 tors. eta vs tors. theta energy: -198.351 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2123.345721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.345721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.786521 (E_RNA) where: Base-Base interactions energy: -1474.851 where: short stacking energy: -607.184 Base-Backbone interact. energy: -0.206 local terms energy: -650.729932 where: bonds (distance) C4'-P energy: -106.444 bonds (distance) P-C4' energy: -128.975 flat angles C4'-P-C4' energy: -130.047 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -191.779 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2019.884299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.884299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.616805 (E_RNA) where: Base-Base interactions energy: -1387.431 where: short stacking energy: -581.657 Base-Backbone interact. energy: 0.616 local terms energy: -637.801324 where: bonds (distance) C4'-P energy: -104.251 bonds (distance) P-C4' energy: -128.047 flat angles C4'-P-C4' energy: -133.216 flat angles P-C4'-P energy: -97.640 tors. eta vs tors. theta energy: -174.647 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1893.534208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.534208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.146155 (E_RNA) where: Base-Base interactions energy: -1299.218 where: short stacking energy: -557.414 Base-Backbone interact. energy: 2.750 local terms energy: -598.677609 where: bonds (distance) C4'-P energy: -84.812 bonds (distance) P-C4' energy: -117.481 flat angles C4'-P-C4' energy: -123.286 flat angles P-C4'-P energy: -82.034 tors. eta vs tors. theta energy: -191.064 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1884.824069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.824069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.259309 (E_RNA) where: Base-Base interactions energy: -1287.002 where: short stacking energy: -555.653 Base-Backbone interact. energy: -3.729 local terms energy: -598.528383 where: bonds (distance) C4'-P energy: -111.020 bonds (distance) P-C4' energy: -106.306 flat angles C4'-P-C4' energy: -132.346 flat angles P-C4'-P energy: -82.083 tors. eta vs tors. theta energy: -166.774 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1768.347529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.347529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.406107 (E_RNA) where: Base-Base interactions energy: -1235.573 where: short stacking energy: -506.980 Base-Backbone interact. energy: -0.848 local terms energy: -534.985549 where: bonds (distance) C4'-P energy: -101.715 bonds (distance) P-C4' energy: -118.993 flat angles C4'-P-C4' energy: -109.334 flat angles P-C4'-P energy: -47.758 tors. eta vs tors. theta energy: -157.185 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1614.187680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.187680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.343875 (E_RNA) where: Base-Base interactions energy: -1111.447 where: short stacking energy: -482.073 Base-Backbone interact. energy: 1.852 local terms energy: -507.748747 where: bonds (distance) C4'-P energy: -73.283 bonds (distance) P-C4' energy: -107.470 flat angles C4'-P-C4' energy: -110.768 flat angles P-C4'-P energy: -75.195 tors. eta vs tors. theta energy: -141.033 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1522.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.016168 (E_RNA) where: Base-Base interactions energy: -1060.327 where: short stacking energy: -419.664 Base-Backbone interact. energy: 0.045 local terms energy: -467.734115 where: bonds (distance) C4'-P energy: -96.072 bonds (distance) P-C4' energy: -100.741 flat angles C4'-P-C4' energy: -107.925 flat angles P-C4'-P energy: -51.215 tors. eta vs tors. theta energy: -111.780 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1510.341074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.044589 (E_RNA) where: Base-Base interactions energy: -1054.036 where: short stacking energy: -424.492 Base-Backbone interact. energy: -3.910 local terms energy: -462.099420 where: bonds (distance) C4'-P energy: -92.101 bonds (distance) P-C4' energy: -81.151 flat angles C4'-P-C4' energy: -116.638 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -126.993 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2160.433262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.433262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.100750 (E_RNA) where: Base-Base interactions energy: -1496.301 where: short stacking energy: -628.925 Base-Backbone interact. energy: -1.578 local terms energy: -665.221023 where: bonds (distance) C4'-P energy: -111.533 bonds (distance) P-C4' energy: -129.492 flat angles C4'-P-C4' energy: -131.549 flat angles P-C4'-P energy: -93.744 tors. eta vs tors. theta energy: -198.903 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: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2123.133906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.133906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.573117 (E_RNA) where: Base-Base interactions energy: -1454.800 where: short stacking energy: -620.139 Base-Backbone interact. energy: -3.582 local terms energy: -667.191002 where: bonds (distance) C4'-P energy: -117.804 bonds (distance) P-C4' energy: -113.636 flat angles C4'-P-C4' energy: -143.559 flat angles P-C4'-P energy: -90.599 tors. eta vs tors. theta energy: -201.593 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: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2112.988803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.988803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.447895 (E_RNA) where: Base-Base interactions energy: -1488.091 where: short stacking energy: -592.418 Base-Backbone interact. energy: -1.057 local terms energy: -626.300536 where: bonds (distance) C4'-P energy: -107.165 bonds (distance) P-C4' energy: -111.505 flat angles C4'-P-C4' energy: -126.260 flat angles P-C4'-P energy: -88.705 tors. eta vs tors. theta energy: -192.666 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2007.333245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.333245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.816979 (E_RNA) where: Base-Base interactions energy: -1399.788 where: short stacking energy: -580.501 Base-Backbone interact. energy: -1.212 local terms energy: -608.817255 where: bonds (distance) C4'-P energy: -107.933 bonds (distance) P-C4' energy: -102.419 flat angles C4'-P-C4' energy: -151.103 flat angles P-C4'-P energy: -69.508 tors. eta vs tors. theta energy: -177.854 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1882.371490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.371490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.251287 (E_RNA) where: Base-Base interactions energy: -1281.212 where: short stacking energy: -557.784 Base-Backbone interact. energy: -1.703 local terms energy: -602.336657 where: bonds (distance) C4'-P energy: -120.722 bonds (distance) P-C4' energy: -112.239 flat angles C4'-P-C4' energy: -119.511 flat angles P-C4'-P energy: -76.865 tors. eta vs tors. theta energy: -172.999 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1906.691850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.691850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.499143 (E_RNA) where: Base-Base interactions energy: -1293.707 where: short stacking energy: -545.251 Base-Backbone interact. energy: -2.860 local terms energy: -612.932559 where: bonds (distance) C4'-P energy: -109.813 bonds (distance) P-C4' energy: -115.272 flat angles C4'-P-C4' energy: -128.828 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -168.086 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1779.386621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.386621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.673616 (E_RNA) where: Base-Base interactions energy: -1248.320 where: short stacking energy: -530.723 Base-Backbone interact. energy: 1.990 local terms energy: -536.343305 where: bonds (distance) C4'-P energy: -109.430 bonds (distance) P-C4' energy: -111.644 flat angles C4'-P-C4' energy: -103.373 flat angles P-C4'-P energy: -59.607 tors. eta vs tors. theta energy: -152.289 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1655.078808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.078808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.250828 (E_RNA) where: Base-Base interactions energy: -1114.395 where: short stacking energy: -459.878 Base-Backbone interact. energy: -4.522 local terms energy: -541.333574 where: bonds (distance) C4'-P energy: -96.469 bonds (distance) P-C4' energy: -106.825 flat angles C4'-P-C4' energy: -99.449 flat angles P-C4'-P energy: -89.964 tors. eta vs tors. theta energy: -148.627 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1589.770156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.770156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.226033 (E_RNA) where: Base-Base interactions energy: -1065.278 where: short stacking energy: -420.537 Base-Backbone interact. energy: -2.585 local terms energy: -524.362666 where: bonds (distance) C4'-P energy: -98.647 bonds (distance) P-C4' energy: -101.392 flat angles C4'-P-C4' energy: -109.587 flat angles P-C4'-P energy: -77.378 tors. eta vs tors. theta energy: -137.359 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1501.611163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.611163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.964557 (E_RNA) where: Base-Base interactions energy: -1049.216 where: short stacking energy: -419.455 Base-Backbone interact. energy: -1.791 local terms energy: -454.957492 where: bonds (distance) C4'-P energy: -82.879 bonds (distance) P-C4' energy: -101.151 flat angles C4'-P-C4' energy: -96.364 flat angles P-C4'-P energy: -60.890 tors. eta vs tors. theta energy: -113.674 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2181.862170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.862170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.341402 (E_RNA) where: Base-Base interactions energy: -1488.223 where: short stacking energy: -619.996 Base-Backbone interact. energy: -2.188 local terms energy: -693.930413 where: bonds (distance) C4'-P energy: -127.193 bonds (distance) P-C4' energy: -129.334 flat angles C4'-P-C4' energy: -135.410 flat angles P-C4'-P energy: -100.860 tors. eta vs tors. theta energy: -201.133 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2127.552374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.552374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.398250 (E_RNA) where: Base-Base interactions energy: -1468.400 where: short stacking energy: -626.685 Base-Backbone interact. energy: -3.892 local terms energy: -658.106890 where: bonds (distance) C4'-P energy: -104.238 bonds (distance) P-C4' energy: -134.440 flat angles C4'-P-C4' energy: -129.387 flat angles P-C4'-P energy: -95.341 tors. eta vs tors. theta energy: -194.702 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2120.235571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.235571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.863271 (E_RNA) where: Base-Base interactions energy: -1443.457 where: short stacking energy: -595.041 Base-Backbone interact. energy: 1.335 local terms energy: -681.741834 where: bonds (distance) C4'-P energy: -119.229 bonds (distance) P-C4' energy: -121.899 flat angles C4'-P-C4' energy: -146.777 flat angles P-C4'-P energy: -97.936 tors. eta vs tors. theta energy: -195.901 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1974.782187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.782187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.513857 (E_RNA) where: Base-Base interactions energy: -1383.863 where: short stacking energy: -576.779 Base-Backbone interact. energy: 0.005 local terms energy: -593.656780 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -107.390 flat angles C4'-P-C4' energy: -123.438 flat angles P-C4'-P energy: -87.522 tors. eta vs tors. theta energy: -172.929 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1916.705171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.705171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.660595 (E_RNA) where: Base-Base interactions energy: -1299.736 where: short stacking energy: -540.874 Base-Backbone interact. energy: -4.550 local terms energy: -615.375243 where: bonds (distance) C4'-P energy: -114.268 bonds (distance) P-C4' energy: -113.718 flat angles C4'-P-C4' energy: -128.662 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -169.969 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1807.779054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.779054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.209377 (E_RNA) where: Base-Base interactions energy: -1220.897 where: short stacking energy: -514.092 Base-Backbone interact. energy: -3.010 local terms energy: -588.302007 where: bonds (distance) C4'-P energy: -109.825 bonds (distance) P-C4' energy: -101.618 flat angles C4'-P-C4' energy: -131.026 flat angles P-C4'-P energy: -78.522 tors. eta vs tors. theta energy: -167.311 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1740.326627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.326627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.939398 (E_RNA) where: Base-Base interactions energy: -1205.556 where: short stacking energy: -483.533 Base-Backbone interact. energy: -0.775 local terms energy: -536.608195 where: bonds (distance) C4'-P energy: -87.004 bonds (distance) P-C4' energy: -95.554 flat angles C4'-P-C4' energy: -126.758 flat angles P-C4'-P energy: -83.560 tors. eta vs tors. theta energy: -143.732 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1657.714770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.714770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.650179 (E_RNA) where: Base-Base interactions energy: -1119.188 where: short stacking energy: -470.806 Base-Backbone interact. energy: -0.502 local terms energy: -541.959592 where: bonds (distance) C4'-P energy: -105.976 bonds (distance) P-C4' energy: -113.937 flat angles C4'-P-C4' energy: -105.387 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -146.977 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1603.615998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.615998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.235030 (E_RNA) where: Base-Base interactions energy: -1079.205 where: short stacking energy: -450.859 Base-Backbone interact. energy: -3.396 local terms energy: -525.633559 where: bonds (distance) C4'-P energy: -108.610 bonds (distance) P-C4' energy: -101.987 flat angles C4'-P-C4' energy: -103.891 flat angles P-C4'-P energy: -80.815 tors. eta vs tors. theta energy: -130.331 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1436.431452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.431452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.187196 (E_RNA) where: Base-Base interactions energy: -995.111 where: short stacking energy: -397.693 Base-Backbone interact. energy: -0.242 local terms energy: -452.834332 where: bonds (distance) C4'-P energy: -91.165 bonds (distance) P-C4' energy: -83.136 flat angles C4'-P-C4' energy: -102.587 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -111.712 Dist. restrs. and SS energy: 11.756 (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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2209.433087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.433087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.685862 (E_RNA) where: Base-Base interactions energy: -1518.358 where: short stacking energy: -615.991 Base-Backbone interact. energy: -3.514 local terms energy: -692.814376 where: bonds (distance) C4'-P energy: -128.481 bonds (distance) P-C4' energy: -135.247 flat angles C4'-P-C4' energy: -143.249 flat angles P-C4'-P energy: -94.141 tors. eta vs tors. theta energy: -191.696 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2142.247614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.247614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.250268 (E_RNA) where: Base-Base interactions energy: -1484.054 where: short stacking energy: -591.908 Base-Backbone interact. energy: 0.176 local terms energy: -660.372520 where: bonds (distance) C4'-P energy: -114.848 bonds (distance) P-C4' energy: -115.091 flat angles C4'-P-C4' energy: -143.942 flat angles P-C4'-P energy: -90.109 tors. eta vs tors. theta energy: -196.382 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: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2087.327950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.327950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.102281 (E_RNA) where: Base-Base interactions energy: -1437.016 where: short stacking energy: -610.067 Base-Backbone interact. energy: -1.248 local terms energy: -651.838088 where: bonds (distance) C4'-P energy: -112.457 bonds (distance) P-C4' energy: -115.492 flat angles C4'-P-C4' energy: -134.955 flat angles P-C4'-P energy: -93.956 tors. eta vs tors. theta energy: -194.978 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1977.984622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.984622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.573720 (E_RNA) where: Base-Base interactions energy: -1399.309 where: short stacking energy: -573.782 Base-Backbone interact. energy: -0.596 local terms energy: -581.668575 where: bonds (distance) C4'-P energy: -94.274 bonds (distance) P-C4' energy: -96.802 flat angles C4'-P-C4' energy: -138.073 flat angles P-C4'-P energy: -91.027 tors. eta vs tors. theta energy: -161.492 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: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1924.776697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.776697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.803399 (E_RNA) where: Base-Base interactions energy: -1301.843 where: short stacking energy: -532.230 Base-Backbone interact. energy: 1.602 local terms energy: -627.562923 where: bonds (distance) C4'-P energy: -119.870 bonds (distance) P-C4' energy: -118.870 flat angles C4'-P-C4' energy: -131.767 flat angles P-C4'-P energy: -81.204 tors. eta vs tors. theta energy: -175.852 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1858.167792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.167792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.517488 (E_RNA) where: Base-Base interactions energy: -1261.781 where: short stacking energy: -528.643 Base-Backbone interact. energy: -3.292 local terms energy: -595.443969 where: bonds (distance) C4'-P energy: -106.384 bonds (distance) P-C4' energy: -122.296 flat angles C4'-P-C4' energy: -128.246 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -162.618 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1732.313593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.313593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.890630 (E_RNA) where: Base-Base interactions energy: -1195.620 where: short stacking energy: -500.425 Base-Backbone interact. energy: 1.538 local terms energy: -542.808722 where: bonds (distance) C4'-P energy: -104.431 bonds (distance) P-C4' energy: -96.893 flat angles C4'-P-C4' energy: -125.057 flat angles P-C4'-P energy: -73.221 tors. eta vs tors. theta energy: -143.207 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1667.196178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.196178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.808388 (E_RNA) where: Base-Base interactions energy: -1165.048 where: short stacking energy: -478.052 Base-Backbone interact. energy: -0.618 local terms energy: -506.141750 where: bonds (distance) C4'-P energy: -80.313 bonds (distance) P-C4' energy: -91.976 flat angles C4'-P-C4' energy: -115.425 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -145.673 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1655.169078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.169078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.530028 (E_RNA) where: Base-Base interactions energy: -1137.096 where: short stacking energy: -459.322 Base-Backbone interact. energy: -4.845 local terms energy: -514.588780 where: bonds (distance) C4'-P energy: -91.696 bonds (distance) P-C4' energy: -103.131 flat angles C4'-P-C4' energy: -112.840 flat angles P-C4'-P energy: -78.367 tors. eta vs tors. theta energy: -128.555 Dist. restrs. and SS energy: 1.361 (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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1424.418688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.418688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.973666 (E_RNA) where: Base-Base interactions energy: -994.465 where: short stacking energy: -396.129 Base-Backbone interact. energy: -3.140 local terms energy: -434.368637 where: bonds (distance) C4'-P energy: -82.896 bonds (distance) P-C4' energy: -93.105 flat angles C4'-P-C4' energy: -99.398 flat angles P-C4'-P energy: -66.664 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2196.855735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.855735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.668255 (E_RNA) where: Base-Base interactions energy: -1526.475 where: short stacking energy: -646.431 Base-Backbone interact. energy: -0.142 local terms energy: -672.051166 where: bonds (distance) C4'-P energy: -123.652 bonds (distance) P-C4' energy: -120.602 flat angles C4'-P-C4' energy: -141.038 flat angles P-C4'-P energy: -88.871 tors. eta vs tors. theta energy: -197.887 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2153.587237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.587237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.422347 (E_RNA) where: Base-Base interactions energy: -1490.395 where: short stacking energy: -598.885 Base-Backbone interact. energy: -4.924 local terms energy: -661.102536 where: bonds (distance) C4'-P energy: -126.353 bonds (distance) P-C4' energy: -114.411 flat angles C4'-P-C4' energy: -130.683 flat angles P-C4'-P energy: -98.820 tors. eta vs tors. theta energy: -190.835 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: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2091.388237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.388237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.625061 (E_RNA) where: Base-Base interactions energy: -1445.807 where: short stacking energy: -619.772 Base-Backbone interact. energy: -2.390 local terms energy: -646.428852 where: bonds (distance) C4'-P energy: -120.262 bonds (distance) P-C4' energy: -120.018 flat angles C4'-P-C4' energy: -131.587 flat angles P-C4'-P energy: -79.805 tors. eta vs tors. theta energy: -194.756 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2086.297839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.297839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.015178 (E_RNA) where: Base-Base interactions energy: -1437.710 where: short stacking energy: -598.234 Base-Backbone interact. energy: -1.574 local terms energy: -648.731241 where: bonds (distance) C4'-P energy: -105.558 bonds (distance) P-C4' energy: -116.682 flat angles C4'-P-C4' energy: -141.614 flat angles P-C4'-P energy: -96.891 tors. eta vs tors. theta energy: -187.986 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1932.608507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.608507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.339507 (E_RNA) where: Base-Base interactions energy: -1321.743 where: short stacking energy: -543.580 Base-Backbone interact. energy: -2.601 local terms energy: -610.996097 where: bonds (distance) C4'-P energy: -112.526 bonds (distance) P-C4' energy: -111.429 flat angles C4'-P-C4' energy: -127.098 flat angles P-C4'-P energy: -91.998 tors. eta vs tors. theta energy: -167.946 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1842.638708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.638708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.457175 (E_RNA) where: Base-Base interactions energy: -1269.784 where: short stacking energy: -526.586 Base-Backbone interact. energy: -0.686 local terms energy: -574.987004 where: bonds (distance) C4'-P energy: -91.558 bonds (distance) P-C4' energy: -111.959 flat angles C4'-P-C4' energy: -125.785 flat angles P-C4'-P energy: -85.655 tors. eta vs tors. theta energy: -160.030 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: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1780.979842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.979842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.859104 (E_RNA) where: Base-Base interactions energy: -1230.311 where: short stacking energy: -514.693 Base-Backbone interact. energy: 0.430 local terms energy: -553.977810 where: bonds (distance) C4'-P energy: -99.577 bonds (distance) P-C4' energy: -101.865 flat angles C4'-P-C4' energy: -109.636 flat angles P-C4'-P energy: -83.200 tors. eta vs tors. theta energy: -159.699 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: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1687.779032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.779032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.313519 (E_RNA) where: Base-Base interactions energy: -1157.428 where: short stacking energy: -474.264 Base-Backbone interact. energy: -1.335 local terms energy: -532.550256 where: bonds (distance) C4'-P energy: -115.031 bonds (distance) P-C4' energy: -94.057 flat angles C4'-P-C4' energy: -116.811 flat angles P-C4'-P energy: -66.412 tors. eta vs tors. theta energy: -140.239 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: 214 Temperature: 1.300000 Total energy: -1606.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.164886 (E_RNA) where: Base-Base interactions energy: -1084.910 where: short stacking energy: -449.643 Base-Backbone interact. energy: 1.028 local terms energy: -526.282700 where: bonds (distance) C4'-P energy: -93.447 bonds (distance) P-C4' energy: -105.794 flat angles C4'-P-C4' energy: -114.898 flat angles P-C4'-P energy: -85.314 tors. eta vs tors. theta energy: -126.829 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: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1412.517487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.517487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.971529 (E_RNA) where: Base-Base interactions energy: -952.426 where: short stacking energy: -391.624 Base-Backbone interact. energy: 1.848 local terms energy: -477.393568 where: bonds (distance) C4'-P energy: -92.688 bonds (distance) P-C4' energy: -98.789 flat angles C4'-P-C4' energy: -115.448 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -102.855 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2165.792247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.792247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.896063 (E_RNA) where: Base-Base interactions energy: -1482.167 where: short stacking energy: -636.539 Base-Backbone interact. energy: -1.267 local terms energy: -687.461597 where: bonds (distance) C4'-P energy: -119.132 bonds (distance) P-C4' energy: -127.735 flat angles C4'-P-C4' energy: -148.336 flat angles P-C4'-P energy: -84.062 tors. eta vs tors. theta energy: -208.197 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2150.937556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.937556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.924980 (E_RNA) where: Base-Base interactions energy: -1507.614 where: short stacking energy: -613.094 Base-Backbone interact. energy: -1.470 local terms energy: -644.841737 where: bonds (distance) C4'-P energy: -117.001 bonds (distance) P-C4' energy: -127.405 flat angles C4'-P-C4' energy: -138.990 flat angles P-C4'-P energy: -78.959 tors. eta vs tors. theta energy: -182.488 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2095.260889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.260889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.715224 (E_RNA) where: Base-Base interactions energy: -1442.905 where: short stacking energy: -587.961 Base-Backbone interact. energy: -4.169 local terms energy: -651.641525 where: bonds (distance) C4'-P energy: -115.997 bonds (distance) P-C4' energy: -117.644 flat angles C4'-P-C4' energy: -139.564 flat angles P-C4'-P energy: -93.520 tors. eta vs tors. theta energy: -184.916 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2010.417805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.417805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.279613 (E_RNA) where: Base-Base interactions energy: -1396.911 where: short stacking energy: -578.718 Base-Backbone interact. energy: -4.534 local terms energy: -611.834896 where: bonds (distance) C4'-P energy: -96.425 bonds (distance) P-C4' energy: -118.153 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -82.743 tors. eta vs tors. theta energy: -179.745 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1896.611682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.611682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.879082 (E_RNA) where: Base-Base interactions energy: -1290.396 where: short stacking energy: -530.730 Base-Backbone interact. energy: -1.667 local terms energy: -605.815245 where: bonds (distance) C4'-P energy: -106.907 bonds (distance) P-C4' energy: -113.261 flat angles C4'-P-C4' energy: -133.041 flat angles P-C4'-P energy: -83.934 tors. eta vs tors. theta energy: -168.672 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1804.106161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.106161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.055052 (E_RNA) where: Base-Base interactions energy: -1274.833 where: short stacking energy: -522.474 Base-Backbone interact. energy: 0.434 local terms energy: -532.656119 where: bonds (distance) C4'-P energy: -113.420 bonds (distance) P-C4' energy: -83.974 flat angles C4'-P-C4' energy: -101.279 flat angles P-C4'-P energy: -75.832 tors. eta vs tors. theta energy: -158.152 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1830.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.246285 (E_RNA) where: Base-Base interactions energy: -1257.070 where: short stacking energy: -510.573 Base-Backbone interact. energy: 0.373 local terms energy: -576.549665 where: bonds (distance) C4'-P energy: -100.326 bonds (distance) P-C4' energy: -97.639 flat angles C4'-P-C4' energy: -124.771 flat angles P-C4'-P energy: -89.868 tors. eta vs tors. theta energy: -163.946 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1688.535323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.535323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.532158 (E_RNA) where: Base-Base interactions energy: -1180.751 where: short stacking energy: -475.552 Base-Backbone interact. energy: -3.032 local terms energy: -508.749284 where: bonds (distance) C4'-P energy: -93.561 bonds (distance) P-C4' energy: -90.892 flat angles C4'-P-C4' energy: -105.779 flat angles P-C4'-P energy: -72.603 tors. eta vs tors. theta energy: -145.914 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1603.795526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.795526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.247558 (E_RNA) where: Base-Base interactions energy: -1121.309 where: short stacking energy: -469.382 Base-Backbone interact. energy: -2.285 local terms energy: -489.654173 where: bonds (distance) C4'-P energy: -104.305 bonds (distance) P-C4' energy: -79.769 flat angles C4'-P-C4' energy: -118.791 flat angles P-C4'-P energy: -59.287 tors. eta vs tors. theta energy: -127.502 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1421.960588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.960588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.118886 (E_RNA) where: Base-Base interactions energy: -1025.017 where: short stacking energy: -415.029 Base-Backbone interact. energy: 4.114 local terms energy: -408.215722 where: bonds (distance) C4'-P energy: -82.433 bonds (distance) P-C4' energy: -83.784 flat angles C4'-P-C4' energy: -79.441 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -111.821 Dist. restrs. and SS energy: 7.158 (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: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2200.282561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.282561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.350975 (E_RNA) where: Base-Base interactions energy: -1517.973 where: short stacking energy: -646.630 Base-Backbone interact. energy: -2.223 local terms energy: -683.154678 where: bonds (distance) C4'-P energy: -108.655 bonds (distance) P-C4' energy: -122.364 flat angles C4'-P-C4' energy: -143.016 flat angles P-C4'-P energy: -105.836 tors. eta vs tors. theta energy: -203.284 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2167.392745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.392745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.031135 (E_RNA) where: Base-Base interactions energy: -1511.445 where: short stacking energy: -613.523 Base-Backbone interact. energy: -2.233 local terms energy: -656.352651 where: bonds (distance) C4'-P energy: -104.863 bonds (distance) P-C4' energy: -127.629 flat angles C4'-P-C4' energy: -139.259 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -201.344 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: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2061.365005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.365005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.426907 (E_RNA) where: Base-Base interactions energy: -1436.409 where: short stacking energy: -563.329 Base-Backbone interact. energy: -3.633 local terms energy: -624.384775 where: bonds (distance) C4'-P energy: -115.454 bonds (distance) P-C4' energy: -114.846 flat angles C4'-P-C4' energy: -130.924 flat angles P-C4'-P energy: -92.972 tors. eta vs tors. theta energy: -170.189 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1988.729574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.729574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.551121 (E_RNA) where: Base-Base interactions energy: -1396.539 where: short stacking energy: -573.551 Base-Backbone interact. energy: 0.046 local terms energy: -596.058168 where: bonds (distance) C4'-P energy: -97.624 bonds (distance) P-C4' energy: -97.940 flat angles C4'-P-C4' energy: -130.310 flat angles P-C4'-P energy: -94.287 tors. eta vs tors. theta energy: -175.898 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: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1983.393800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.393800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.891145 (E_RNA) where: Base-Base interactions energy: -1346.642 where: short stacking energy: -587.804 Base-Backbone interact. energy: -0.788 local terms energy: -639.460640 where: bonds (distance) C4'-P energy: -105.906 bonds (distance) P-C4' energy: -114.556 flat angles C4'-P-C4' energy: -149.425 flat angles P-C4'-P energy: -83.752 tors. eta vs tors. theta energy: -185.821 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1851.816407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.816407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.746689 (E_RNA) where: Base-Base interactions energy: -1276.996 where: short stacking energy: -537.356 Base-Backbone interact. energy: -1.077 local terms energy: -576.673504 where: bonds (distance) C4'-P energy: -113.252 bonds (distance) P-C4' energy: -108.134 flat angles C4'-P-C4' energy: -128.678 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -160.753 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1797.731755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.731755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.078968 (E_RNA) where: Base-Base interactions energy: -1233.559 where: short stacking energy: -523.313 Base-Backbone interact. energy: -1.917 local terms energy: -567.602720 where: bonds (distance) C4'-P energy: -92.080 bonds (distance) P-C4' energy: -112.121 flat angles C4'-P-C4' energy: -120.978 flat angles P-C4'-P energy: -82.479 tors. eta vs tors. theta energy: -159.945 Dist. restrs. and SS energy: 5.347 (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: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1700.781816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.781816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.027671 (E_RNA) where: Base-Base interactions energy: -1138.376 where: short stacking energy: -485.882 Base-Backbone interact. energy: 0.278 local terms energy: -567.929223 where: bonds (distance) C4'-P energy: -105.729 bonds (distance) P-C4' energy: -109.624 flat angles C4'-P-C4' energy: -118.032 flat angles P-C4'-P energy: -74.595 tors. eta vs tors. theta energy: -159.949 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1612.203613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.203613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.823607 (E_RNA) where: Base-Base interactions energy: -1107.724 where: short stacking energy: -457.852 Base-Backbone interact. energy: 0.033 local terms energy: -506.132719 where: bonds (distance) C4'-P energy: -99.884 bonds (distance) P-C4' energy: -92.067 flat angles C4'-P-C4' energy: -112.847 flat angles P-C4'-P energy: -68.424 tors. eta vs tors. theta energy: -132.910 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1436.765420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.765420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.912185 (E_RNA) where: Base-Base interactions energy: -1004.151 where: short stacking energy: -428.244 Base-Backbone interact. energy: 3.589 local terms energy: -445.350313 where: bonds (distance) C4'-P energy: -68.710 bonds (distance) P-C4' energy: -92.098 flat angles C4'-P-C4' energy: -94.968 flat angles P-C4'-P energy: -65.456 tors. eta vs tors. theta energy: -124.118 Dist. restrs. and SS energy: 9.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2199.350654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.350654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.965475 (E_RNA) where: Base-Base interactions energy: -1524.647 where: short stacking energy: -635.102 Base-Backbone interact. energy: -1.581 local terms energy: -676.738055 where: bonds (distance) C4'-P energy: -123.432 bonds (distance) P-C4' energy: -103.606 flat angles C4'-P-C4' energy: -140.491 flat angles P-C4'-P energy: -106.599 tors. eta vs tors. theta energy: -202.610 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2157.253633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.253633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.315109 (E_RNA) where: Base-Base interactions energy: -1474.157 where: short stacking energy: -601.368 Base-Backbone interact. energy: -2.960 local terms energy: -684.198537 where: bonds (distance) C4'-P energy: -121.957 bonds (distance) P-C4' energy: -124.191 flat angles C4'-P-C4' energy: -142.158 flat angles P-C4'-P energy: -103.807 tors. eta vs tors. theta energy: -192.086 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2043.632047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.632047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.596360 (E_RNA) where: Base-Base interactions energy: -1386.908 where: short stacking energy: -578.546 Base-Backbone interact. energy: -1.680 local terms energy: -657.008295 where: bonds (distance) C4'-P energy: -123.117 bonds (distance) P-C4' energy: -116.707 flat angles C4'-P-C4' energy: -131.926 flat angles P-C4'-P energy: -104.286 tors. eta vs tors. theta energy: -180.971 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2005.883813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.883813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.189707 (E_RNA) where: Base-Base interactions energy: -1373.328 where: short stacking energy: -555.026 Base-Backbone interact. energy: -2.679 local terms energy: -632.183290 where: bonds (distance) C4'-P energy: -122.577 bonds (distance) P-C4' energy: -124.799 flat angles C4'-P-C4' energy: -125.096 flat angles P-C4'-P energy: -75.893 tors. eta vs tors. theta energy: -183.818 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: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1957.438534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.438534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.755348 (E_RNA) where: Base-Base interactions energy: -1322.808 where: short stacking energy: -557.002 Base-Backbone interact. energy: -0.807 local terms energy: -638.139806 where: bonds (distance) C4'-P energy: -115.386 bonds (distance) P-C4' energy: -120.570 flat angles C4'-P-C4' energy: -133.774 flat angles P-C4'-P energy: -83.196 tors. eta vs tors. theta energy: -185.214 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1788.573362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.573362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.536152 (E_RNA) where: Base-Base interactions energy: -1229.134 where: short stacking energy: -501.203 Base-Backbone interact. energy: 2.391 local terms energy: -565.793533 where: bonds (distance) C4'-P energy: -99.159 bonds (distance) P-C4' energy: -100.025 flat angles C4'-P-C4' energy: -131.432 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -154.856 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1780.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.371245 (E_RNA) where: Base-Base interactions energy: -1225.199 where: short stacking energy: -519.682 Base-Backbone interact. energy: -0.529 local terms energy: -558.642633 where: bonds (distance) C4'-P energy: -93.476 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -134.716 flat angles P-C4'-P energy: -86.647 tors. eta vs tors. theta energy: -169.236 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1735.230543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.230543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.629548 (E_RNA) where: Base-Base interactions energy: -1170.476 where: short stacking energy: -484.686 Base-Backbone interact. energy: -2.299 local terms energy: -565.855096 where: bonds (distance) C4'-P energy: -94.588 bonds (distance) P-C4' energy: -118.080 flat angles C4'-P-C4' energy: -122.846 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -150.636 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: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1646.820005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.820005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.782605 (E_RNA) where: Base-Base interactions energy: -1158.287 where: short stacking energy: -475.030 Base-Backbone interact. energy: 6.132 local terms energy: -502.627870 where: bonds (distance) C4'-P energy: -94.384 bonds (distance) P-C4' energy: -76.179 flat angles C4'-P-C4' energy: -120.153 flat angles P-C4'-P energy: -73.086 tors. eta vs tors. theta energy: -138.825 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1468.752235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.752235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.647474 (E_RNA) where: Base-Base interactions energy: -1019.292 where: short stacking energy: -390.247 Base-Backbone interact. energy: -1.817 local terms energy: -461.538806 where: bonds (distance) C4'-P energy: -103.233 bonds (distance) P-C4' energy: -95.795 flat angles C4'-P-C4' energy: -101.431 flat angles P-C4'-P energy: -62.454 tors. eta vs tors. theta energy: -98.625 Dist. restrs. and SS energy: 13.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2184.622501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.622501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.090350 (E_RNA) where: Base-Base interactions energy: -1498.645 where: short stacking energy: -635.865 Base-Backbone interact. energy: -4.728 local terms energy: -682.716796 where: bonds (distance) C4'-P energy: -121.191 bonds (distance) P-C4' energy: -113.321 flat angles C4'-P-C4' energy: -141.248 flat angles P-C4'-P energy: -101.397 tors. eta vs tors. theta energy: -205.560 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2176.883411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.883411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.371389 (E_RNA) where: Base-Base interactions energy: -1501.427 where: short stacking energy: -619.960 Base-Backbone interact. energy: -2.366 local terms energy: -675.577839 where: bonds (distance) C4'-P energy: -104.959 bonds (distance) P-C4' energy: -126.497 flat angles C4'-P-C4' energy: -140.566 flat angles P-C4'-P energy: -92.227 tors. eta vs tors. theta energy: -211.329 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2064.480161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.480161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.065195 (E_RNA) where: Base-Base interactions energy: -1441.850 where: short stacking energy: -601.669 Base-Backbone interact. energy: -0.073 local terms energy: -625.142043 where: bonds (distance) C4'-P energy: -126.767 bonds (distance) P-C4' energy: -108.689 flat angles C4'-P-C4' energy: -118.876 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -193.069 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: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2032.297958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.297958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.151014 (E_RNA) where: Base-Base interactions energy: -1397.726 where: short stacking energy: -588.126 Base-Backbone interact. energy: -5.425 local terms energy: -631.999632 where: bonds (distance) C4'-P energy: -117.205 bonds (distance) P-C4' energy: -110.072 flat angles C4'-P-C4' energy: -135.870 flat angles P-C4'-P energy: -91.746 tors. eta vs tors. theta energy: -177.107 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1917.739980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.739980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.174183 (E_RNA) where: Base-Base interactions energy: -1322.933 where: short stacking energy: -532.359 Base-Backbone interact. energy: -0.596 local terms energy: -596.645280 where: bonds (distance) C4'-P energy: -110.324 bonds (distance) P-C4' energy: -112.280 flat angles C4'-P-C4' energy: -130.456 flat angles P-C4'-P energy: -71.400 tors. eta vs tors. theta energy: -172.185 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: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1793.666462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.666462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.693249 (E_RNA) where: Base-Base interactions energy: -1234.619 where: short stacking energy: -519.991 Base-Backbone interact. energy: -3.380 local terms energy: -560.693755 where: bonds (distance) C4'-P energy: -110.870 bonds (distance) P-C4' energy: -99.620 flat angles C4'-P-C4' energy: -118.955 flat angles P-C4'-P energy: -75.887 tors. eta vs tors. theta energy: -155.362 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1751.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.590390 (E_RNA) where: Base-Base interactions energy: -1203.709 where: short stacking energy: -510.577 Base-Backbone interact. energy: -1.488 local terms energy: -551.393458 where: bonds (distance) C4'-P energy: -93.602 bonds (distance) P-C4' energy: -104.139 flat angles C4'-P-C4' energy: -117.884 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -158.037 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1692.571385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.571385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.844420 (E_RNA) where: Base-Base interactions energy: -1153.801 where: short stacking energy: -480.780 Base-Backbone interact. energy: -1.256 local terms energy: -541.788079 where: bonds (distance) C4'-P energy: -86.477 bonds (distance) P-C4' energy: -105.267 flat angles C4'-P-C4' energy: -114.319 flat angles P-C4'-P energy: -84.844 tors. eta vs tors. theta energy: -150.881 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1652.062441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.062441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.081896 (E_RNA) where: Base-Base interactions energy: -1126.896 where: short stacking energy: -439.036 Base-Backbone interact. energy: -1.918 local terms energy: -527.268609 where: bonds (distance) C4'-P energy: -88.089 bonds (distance) P-C4' energy: -110.176 flat angles C4'-P-C4' energy: -116.914 flat angles P-C4'-P energy: -69.433 tors. eta vs tors. theta energy: -142.657 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1465.353837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.353837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.893944 (E_RNA) where: Base-Base interactions energy: -1011.014 where: short stacking energy: -416.909 Base-Backbone interact. energy: 4.321 local terms energy: -470.200582 where: bonds (distance) C4'-P energy: -97.691 bonds (distance) P-C4' energy: -95.206 flat angles C4'-P-C4' energy: -103.059 flat angles P-C4'-P energy: -62.859 tors. eta vs tors. theta energy: -111.385 Dist. restrs. and SS energy: 11.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2221.580195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.580195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.250362 (E_RNA) where: Base-Base interactions energy: -1534.908 where: short stacking energy: -640.858 Base-Backbone interact. energy: -1.929 local terms energy: -687.413618 where: bonds (distance) C4'-P energy: -117.245 bonds (distance) P-C4' energy: -125.715 flat angles C4'-P-C4' energy: -135.516 flat angles P-C4'-P energy: -101.289 tors. eta vs tors. theta energy: -207.649 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2207.070267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.070267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.456587 (E_RNA) where: Base-Base interactions energy: -1543.739 where: short stacking energy: -643.550 Base-Backbone interact. energy: -1.651 local terms energy: -668.067056 where: bonds (distance) C4'-P energy: -118.149 bonds (distance) P-C4' energy: -111.707 flat angles C4'-P-C4' energy: -147.999 flat angles P-C4'-P energy: -96.247 tors. eta vs tors. theta energy: -193.965 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2058.016905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.016905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.151863 (E_RNA) where: Base-Base interactions energy: -1412.831 where: short stacking energy: -591.805 Base-Backbone interact. energy: -1.957 local terms energy: -647.363159 where: bonds (distance) C4'-P energy: -114.666 bonds (distance) P-C4' energy: -113.563 flat angles C4'-P-C4' energy: -133.324 flat angles P-C4'-P energy: -95.915 tors. eta vs tors. theta energy: -189.895 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2030.334255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.857363 (E_RNA) where: Base-Base interactions energy: -1386.975 where: short stacking energy: -580.389 Base-Backbone interact. energy: -2.980 local terms energy: -642.903128 where: bonds (distance) C4'-P energy: -111.906 bonds (distance) P-C4' energy: -107.085 flat angles C4'-P-C4' energy: -145.544 flat angles P-C4'-P energy: -86.181 tors. eta vs tors. theta energy: -192.187 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1956.235679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.235679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.440779 (E_RNA) where: Base-Base interactions energy: -1372.277 where: short stacking energy: -558.369 Base-Backbone interact. energy: -2.140 local terms energy: -584.024419 where: bonds (distance) C4'-P energy: -102.931 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -124.264 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -165.411 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1808.427551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.427551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.669746 (E_RNA) where: Base-Base interactions energy: -1233.277 where: short stacking energy: -515.240 Base-Backbone interact. energy: -3.839 local terms energy: -576.553790 where: bonds (distance) C4'-P energy: -110.426 bonds (distance) P-C4' energy: -95.591 flat angles C4'-P-C4' energy: -123.680 flat angles P-C4'-P energy: -87.665 tors. eta vs tors. theta energy: -159.191 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1755.774918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.774918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.678853 (E_RNA) where: Base-Base interactions energy: -1215.579 where: short stacking energy: -514.598 Base-Backbone interact. energy: -1.258 local terms energy: -541.841546 where: bonds (distance) C4'-P energy: -79.509 bonds (distance) P-C4' energy: -89.858 flat angles C4'-P-C4' energy: -131.323 flat angles P-C4'-P energy: -79.275 tors. eta vs tors. theta energy: -161.876 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1675.602634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.602634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.668707 (E_RNA) where: Base-Base interactions energy: -1148.497 where: short stacking energy: -479.436 Base-Backbone interact. energy: -1.543 local terms energy: -534.629254 where: bonds (distance) C4'-P energy: -104.790 bonds (distance) P-C4' energy: -101.764 flat angles C4'-P-C4' energy: -98.458 flat angles P-C4'-P energy: -79.157 tors. eta vs tors. theta energy: -150.460 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1607.038632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.038632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.099582 (E_RNA) where: Base-Base interactions energy: -1094.313 where: short stacking energy: -454.701 Base-Backbone interact. energy: 1.806 local terms energy: -516.592393 where: bonds (distance) C4'-P energy: -107.161 bonds (distance) P-C4' energy: -95.407 flat angles C4'-P-C4' energy: -97.528 flat angles P-C4'-P energy: -78.488 tors. eta vs tors. theta energy: -138.008 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1441.434513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.434513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.436800 (E_RNA) where: Base-Base interactions energy: -1007.042 where: short stacking energy: -438.182 Base-Backbone interact. energy: 0.369 local terms energy: -460.763785 where: bonds (distance) C4'-P energy: -86.535 bonds (distance) P-C4' energy: -90.740 flat angles C4'-P-C4' energy: -97.388 flat angles P-C4'-P energy: -66.297 tors. eta vs tors. theta energy: -119.804 Dist. restrs. and SS energy: 26.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2221.709963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.709963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.034886 (E_RNA) where: Base-Base interactions energy: -1528.322 where: short stacking energy: -642.342 Base-Backbone interact. energy: -3.396 local terms energy: -691.317747 where: bonds (distance) C4'-P energy: -117.591 bonds (distance) P-C4' energy: -120.232 flat angles C4'-P-C4' energy: -140.927 flat angles P-C4'-P energy: -105.068 tors. eta vs tors. theta energy: -207.500 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2199.515137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.516824 (E_RNA) where: Base-Base interactions energy: -1509.481 where: short stacking energy: -611.644 Base-Backbone interact. energy: -4.238 local terms energy: -690.797827 where: bonds (distance) C4'-P energy: -121.918 bonds (distance) P-C4' energy: -126.051 flat angles C4'-P-C4' energy: -148.173 flat angles P-C4'-P energy: -102.700 tors. eta vs tors. theta energy: -191.955 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: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2062.664523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.664523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.328697 (E_RNA) where: Base-Base interactions energy: -1418.605 where: short stacking energy: -606.906 Base-Backbone interact. energy: -2.419 local terms energy: -644.304966 where: bonds (distance) C4'-P energy: -111.392 bonds (distance) P-C4' energy: -108.425 flat angles C4'-P-C4' energy: -137.362 flat angles P-C4'-P energy: -105.826 tors. eta vs tors. theta energy: -181.299 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: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2002.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.206416 (E_RNA) where: Base-Base interactions energy: -1394.749 where: short stacking energy: -572.925 Base-Backbone interact. energy: 0.620 local terms energy: -611.077867 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -120.875 flat angles C4'-P-C4' energy: -126.884 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -178.119 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1940.993580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.993580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.301210 (E_RNA) where: Base-Base interactions energy: -1319.762 where: short stacking energy: -552.855 Base-Backbone interact. energy: -2.851 local terms energy: -621.688390 where: bonds (distance) C4'-P energy: -110.488 bonds (distance) P-C4' energy: -118.648 flat angles C4'-P-C4' energy: -123.017 flat angles P-C4'-P energy: -89.158 tors. eta vs tors. theta energy: -180.378 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: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1872.931268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.931268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.299591 (E_RNA) where: Base-Base interactions energy: -1286.783 where: short stacking energy: -517.128 Base-Backbone interact. energy: 2.473 local terms energy: -590.988717 where: bonds (distance) C4'-P energy: -111.833 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -124.473 flat angles P-C4'-P energy: -67.641 tors. eta vs tors. theta energy: -168.765 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1801.238289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.551438 (E_RNA) where: Base-Base interactions energy: -1241.337 where: short stacking energy: -513.426 Base-Backbone interact. energy: -2.407 local terms energy: -561.806981 where: bonds (distance) C4'-P energy: -112.307 bonds (distance) P-C4' energy: -86.489 flat angles C4'-P-C4' energy: -123.735 flat angles P-C4'-P energy: -77.431 tors. eta vs tors. theta energy: -161.844 Dist. restrs. and SS energy: 4.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1657.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.003324 (E_RNA) where: Base-Base interactions energy: -1142.829 where: short stacking energy: -482.193 Base-Backbone interact. energy: -1.899 local terms energy: -521.275625 where: bonds (distance) C4'-P energy: -74.821 bonds (distance) P-C4' energy: -97.613 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -79.039 tors. eta vs tors. theta energy: -146.882 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1642.337485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.337485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.971360 (E_RNA) where: Base-Base interactions energy: -1122.077 where: short stacking energy: -447.397 Base-Backbone interact. energy: 3.439 local terms energy: -527.333669 where: bonds (distance) C4'-P energy: -99.070 bonds (distance) P-C4' energy: -108.674 flat angles C4'-P-C4' energy: -114.479 flat angles P-C4'-P energy: -68.478 tors. eta vs tors. theta energy: -136.634 Dist. restrs. and SS energy: 3.634 (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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1451.386766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.386766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.089096 (E_RNA) where: Base-Base interactions energy: -1011.741 where: short stacking energy: -423.157 Base-Backbone interact. energy: -0.991 local terms energy: -446.357547 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -102.634 flat angles C4'-P-C4' energy: -108.295 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -108.379 Dist. restrs. and SS energy: 7.702 (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: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2225.869946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.869946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.298436 (E_RNA) where: Base-Base interactions energy: -1540.437 where: short stacking energy: -656.532 Base-Backbone interact. energy: -2.693 local terms energy: -685.169127 where: bonds (distance) C4'-P energy: -104.803 bonds (distance) P-C4' energy: -126.172 flat angles C4'-P-C4' energy: -139.601 flat angles P-C4'-P energy: -105.649 tors. eta vs tors. theta energy: -208.944 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2175.823771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.823771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.435954 (E_RNA) where: Base-Base interactions energy: -1506.614 where: short stacking energy: -627.911 Base-Backbone interact. energy: -0.734 local terms energy: -675.088340 where: bonds (distance) C4'-P energy: -118.152 bonds (distance) P-C4' energy: -125.795 flat angles C4'-P-C4' energy: -141.538 flat angles P-C4'-P energy: -87.338 tors. eta vs tors. theta energy: -202.265 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2107.639041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.639041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.473647 (E_RNA) where: Base-Base interactions energy: -1473.852 where: short stacking energy: -609.862 Base-Backbone interact. energy: -1.403 local terms energy: -633.218425 where: bonds (distance) C4'-P energy: -117.142 bonds (distance) P-C4' energy: -96.914 flat angles C4'-P-C4' energy: -129.475 flat angles P-C4'-P energy: -85.240 tors. eta vs tors. theta energy: -204.446 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1991.012506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.012506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.625112 (E_RNA) where: Base-Base interactions energy: -1363.667 where: short stacking energy: -571.285 Base-Backbone interact. energy: -1.882 local terms energy: -628.075767 where: bonds (distance) C4'-P energy: -105.073 bonds (distance) P-C4' energy: -122.581 flat angles C4'-P-C4' energy: -132.346 flat angles P-C4'-P energy: -78.803 tors. eta vs tors. theta energy: -189.273 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1877.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.439822 (E_RNA) where: Base-Base interactions energy: -1294.893 where: short stacking energy: -528.673 Base-Backbone interact. energy: -2.558 local terms energy: -582.988928 where: bonds (distance) C4'-P energy: -93.559 bonds (distance) P-C4' energy: -113.088 flat angles C4'-P-C4' energy: -117.766 flat angles P-C4'-P energy: -89.494 tors. eta vs tors. theta energy: -169.081 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: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1868.661452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.661452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.805318 (E_RNA) where: Base-Base interactions energy: -1301.080 where: short stacking energy: -544.886 Base-Backbone interact. energy: -2.650 local terms energy: -570.075782 where: bonds (distance) C4'-P energy: -99.555 bonds (distance) P-C4' energy: -102.563 flat angles C4'-P-C4' energy: -130.520 flat angles P-C4'-P energy: -78.180 tors. eta vs tors. theta energy: -159.258 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1775.386613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.386613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.494237 (E_RNA) where: Base-Base interactions energy: -1216.697 where: short stacking energy: -500.801 Base-Backbone interact. energy: 1.773 local terms energy: -565.570759 where: bonds (distance) C4'-P energy: -103.639 bonds (distance) P-C4' energy: -107.280 flat angles C4'-P-C4' energy: -112.243 flat angles P-C4'-P energy: -70.705 tors. eta vs tors. theta energy: -171.704 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1710.716770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.716770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.622796 (E_RNA) where: Base-Base interactions energy: -1173.189 where: short stacking energy: -477.668 Base-Backbone interact. energy: 2.891 local terms energy: -542.325288 where: bonds (distance) C4'-P energy: -106.714 bonds (distance) P-C4' energy: -107.950 flat angles C4'-P-C4' energy: -111.848 flat angles P-C4'-P energy: -77.803 tors. eta vs tors. theta energy: -138.010 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1593.770739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.770739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.145303 (E_RNA) where: Base-Base interactions energy: -1094.566 where: short stacking energy: -429.541 Base-Backbone interact. energy: 1.012 local terms energy: -506.591811 where: bonds (distance) C4'-P energy: -100.942 bonds (distance) P-C4' energy: -90.861 flat angles C4'-P-C4' energy: -119.493 flat angles P-C4'-P energy: -75.242 tors. eta vs tors. theta energy: -120.053 Dist. restrs. and SS energy: 6.375 (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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1438.979636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.979636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.841888 (E_RNA) where: Base-Base interactions energy: -1019.633 where: short stacking energy: -441.574 Base-Backbone interact. energy: -2.388 local terms energy: -439.821390 where: bonds (distance) C4'-P energy: -77.355 bonds (distance) P-C4' energy: -72.945 flat angles C4'-P-C4' energy: -105.058 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -121.949 Dist. restrs. and SS energy: 22.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2221.568714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.568714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.549846 (E_RNA) where: Base-Base interactions energy: -1536.298 where: short stacking energy: -642.785 Base-Backbone interact. energy: -1.833 local terms energy: -686.418666 where: bonds (distance) C4'-P energy: -124.476 bonds (distance) P-C4' energy: -119.497 flat angles C4'-P-C4' energy: -144.583 flat angles P-C4'-P energy: -92.572 tors. eta vs tors. theta energy: -205.291 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2164.971468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.971468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.723963 (E_RNA) where: Base-Base interactions energy: -1481.336 where: short stacking energy: -615.910 Base-Backbone interact. energy: -3.891 local terms energy: -685.496866 where: bonds (distance) C4'-P energy: -132.667 bonds (distance) P-C4' energy: -135.060 flat angles C4'-P-C4' energy: -136.198 flat angles P-C4'-P energy: -80.931 tors. eta vs tors. theta energy: -200.640 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2101.379762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.379762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.709460 (E_RNA) where: Base-Base interactions energy: -1454.381 where: short stacking energy: -610.208 Base-Backbone interact. energy: 0.034 local terms energy: -648.362979 where: bonds (distance) C4'-P energy: -105.136 bonds (distance) P-C4' energy: -122.994 flat angles C4'-P-C4' energy: -140.680 flat angles P-C4'-P energy: -80.667 tors. eta vs tors. theta energy: -198.886 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2001.096760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.096760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.980644 (E_RNA) where: Base-Base interactions energy: -1358.334 where: short stacking energy: -560.064 Base-Backbone interact. energy: 0.867 local terms energy: -645.513243 where: bonds (distance) C4'-P energy: -104.603 bonds (distance) P-C4' energy: -121.753 flat angles C4'-P-C4' energy: -142.762 flat angles P-C4'-P energy: -92.376 tors. eta vs tors. theta energy: -184.019 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1958.755442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.755442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.033730 (E_RNA) where: Base-Base interactions energy: -1346.020 where: short stacking energy: -572.201 Base-Backbone interact. energy: 0.697 local terms energy: -615.710681 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -112.921 flat angles C4'-P-C4' energy: -127.305 flat angles P-C4'-P energy: -85.316 tors. eta vs tors. theta energy: -179.003 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1880.946592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.863952 (E_RNA) where: Base-Base interactions energy: -1278.625 where: short stacking energy: -528.898 Base-Backbone interact. energy: -1.759 local terms energy: -603.479884 where: bonds (distance) C4'-P energy: -112.684 bonds (distance) P-C4' energy: -113.239 flat angles C4'-P-C4' energy: -126.521 flat angles P-C4'-P energy: -68.566 tors. eta vs tors. theta energy: -182.470 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1760.165685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.165685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.201977 (E_RNA) where: Base-Base interactions energy: -1194.032 where: short stacking energy: -511.054 Base-Backbone interact. energy: -0.775 local terms energy: -567.395568 where: bonds (distance) C4'-P energy: -106.200 bonds (distance) P-C4' energy: -115.022 flat angles C4'-P-C4' energy: -116.235 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -162.536 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1674.775486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.775486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.084496 (E_RNA) where: Base-Base interactions energy: -1149.225 where: short stacking energy: -477.879 Base-Backbone interact. energy: -0.423 local terms energy: -531.436033 where: bonds (distance) C4'-P energy: -101.686 bonds (distance) P-C4' energy: -94.170 flat angles C4'-P-C4' energy: -124.410 flat angles P-C4'-P energy: -68.253 tors. eta vs tors. theta energy: -142.918 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1561.727505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.727505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.191766 (E_RNA) where: Base-Base interactions energy: -1067.354 where: short stacking energy: -451.163 Base-Backbone interact. energy: -2.073 local terms energy: -495.764011 where: bonds (distance) C4'-P energy: -85.371 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -108.859 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -126.842 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1523.506672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.506672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.585084 (E_RNA) where: Base-Base interactions energy: -1055.125 where: short stacking energy: -441.536 Base-Backbone interact. energy: 4.889 local terms energy: -478.348647 where: bonds (distance) C4'-P energy: -99.223 bonds (distance) P-C4' energy: -92.638 flat angles C4'-P-C4' energy: -112.092 flat angles P-C4'-P energy: -54.268 tors. eta vs tors. theta energy: -120.128 Dist. restrs. and SS energy: 5.078 (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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2204.320538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.320538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.441893 (E_RNA) where: Base-Base interactions energy: -1515.075 where: short stacking energy: -641.690 Base-Backbone interact. energy: -3.020 local terms energy: -687.347083 where: bonds (distance) C4'-P energy: -110.703 bonds (distance) P-C4' energy: -135.001 flat angles C4'-P-C4' energy: -153.082 flat angles P-C4'-P energy: -99.496 tors. eta vs tors. theta energy: -189.065 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2166.122570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.122570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.302033 (E_RNA) where: Base-Base interactions energy: -1502.188 where: short stacking energy: -607.083 Base-Backbone interact. energy: 0.844 local terms energy: -667.958176 where: bonds (distance) C4'-P energy: -111.222 bonds (distance) P-C4' energy: -131.495 flat angles C4'-P-C4' energy: -136.959 flat angles P-C4'-P energy: -97.891 tors. eta vs tors. theta energy: -190.392 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2126.671897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.261286 (E_RNA) where: Base-Base interactions energy: -1462.764 where: short stacking energy: -641.478 Base-Backbone interact. energy: -1.809 local terms energy: -666.688135 where: bonds (distance) C4'-P energy: -115.221 bonds (distance) P-C4' energy: -116.826 flat angles C4'-P-C4' energy: -137.655 flat angles P-C4'-P energy: -95.582 tors. eta vs tors. theta energy: -201.405 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2003.874510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.874510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.369978 (E_RNA) where: Base-Base interactions energy: -1368.945 where: short stacking energy: -575.746 Base-Backbone interact. energy: -2.072 local terms energy: -640.352971 where: bonds (distance) C4'-P energy: -124.932 bonds (distance) P-C4' energy: -120.833 flat angles C4'-P-C4' energy: -122.343 flat angles P-C4'-P energy: -85.061 tors. eta vs tors. theta energy: -187.183 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1892.470071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.470071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.465471 (E_RNA) where: Base-Base interactions energy: -1289.544 where: short stacking energy: -523.074 Base-Backbone interact. energy: -1.630 local terms energy: -606.292246 where: bonds (distance) C4'-P energy: -109.094 bonds (distance) P-C4' energy: -106.355 flat angles C4'-P-C4' energy: -124.878 flat angles P-C4'-P energy: -85.653 tors. eta vs tors. theta energy: -180.312 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1804.842317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.313671 (E_RNA) where: Base-Base interactions energy: -1229.101 where: short stacking energy: -505.362 Base-Backbone interact. energy: 2.236 local terms energy: -581.448798 where: bonds (distance) C4'-P energy: -112.989 bonds (distance) P-C4' energy: -115.862 flat angles C4'-P-C4' energy: -109.486 flat angles P-C4'-P energy: -80.660 tors. eta vs tors. theta energy: -162.451 Dist. restrs. and SS energy: 3.471 (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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1724.680538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.680538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.380573 (E_RNA) where: Base-Base interactions energy: -1152.737 where: short stacking energy: -494.967 Base-Backbone interact. energy: -1.632 local terms energy: -574.012400 where: bonds (distance) C4'-P energy: -92.565 bonds (distance) P-C4' energy: -114.194 flat angles C4'-P-C4' energy: -125.181 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -158.288 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1663.215396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.215396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.297259 (E_RNA) where: Base-Base interactions energy: -1141.180 where: short stacking energy: -470.254 Base-Backbone interact. energy: -1.493 local terms energy: -525.624236 where: bonds (distance) C4'-P energy: -94.818 bonds (distance) P-C4' energy: -102.219 flat angles C4'-P-C4' energy: -122.841 flat angles P-C4'-P energy: -68.529 tors. eta vs tors. theta energy: -137.217 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1595.795415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.795415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.820804 (E_RNA) where: Base-Base interactions energy: -1072.823 where: short stacking energy: -432.954 Base-Backbone interact. energy: -2.753 local terms energy: -527.244769 where: bonds (distance) C4'-P energy: -96.597 bonds (distance) P-C4' energy: -106.899 flat angles C4'-P-C4' energy: -113.226 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -144.392 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1449.807609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.807609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.725681 (E_RNA) where: Base-Base interactions energy: -993.060 where: short stacking energy: -407.426 Base-Backbone interact. energy: 0.334 local terms energy: -467.999454 where: bonds (distance) C4'-P energy: -86.645 bonds (distance) P-C4' energy: -105.092 flat angles C4'-P-C4' energy: -111.214 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -110.530 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2226.893406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.893406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.210536 (E_RNA) where: Base-Base interactions energy: -1520.441 where: short stacking energy: -624.234 Base-Backbone interact. energy: -1.390 local terms energy: -707.379410 where: bonds (distance) C4'-P energy: -121.808 bonds (distance) P-C4' energy: -128.252 flat angles C4'-P-C4' energy: -144.625 flat angles P-C4'-P energy: -107.045 tors. eta vs tors. theta energy: -205.649 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2161.831832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.831832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.865501 (E_RNA) where: Base-Base interactions energy: -1511.486 where: short stacking energy: -615.418 Base-Backbone interact. energy: -3.447 local terms energy: -648.932037 where: bonds (distance) C4'-P energy: -110.523 bonds (distance) P-C4' energy: -96.994 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -105.598 tors. eta vs tors. theta energy: -192.465 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2143.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.225515 (E_RNA) where: Base-Base interactions energy: -1495.059 where: short stacking energy: -629.362 Base-Backbone interact. energy: -1.313 local terms energy: -648.853391 where: bonds (distance) C4'-P energy: -111.449 bonds (distance) P-C4' energy: -94.188 flat angles C4'-P-C4' energy: -138.287 flat angles P-C4'-P energy: -95.327 tors. eta vs tors. theta energy: -209.603 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1995.835671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.835671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.733145 (E_RNA) where: Base-Base interactions energy: -1376.008 where: short stacking energy: -605.088 Base-Backbone interact. energy: -3.590 local terms energy: -619.134773 where: bonds (distance) C4'-P energy: -107.961 bonds (distance) P-C4' energy: -109.321 flat angles C4'-P-C4' energy: -128.860 flat angles P-C4'-P energy: -91.757 tors. eta vs tors. theta energy: -181.235 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1936.256006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.256006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.357277 (E_RNA) where: Base-Base interactions energy: -1322.931 where: short stacking energy: -526.155 Base-Backbone interact. energy: -3.542 local terms energy: -611.884272 where: bonds (distance) C4'-P energy: -112.175 bonds (distance) P-C4' energy: -113.700 flat angles C4'-P-C4' energy: -128.583 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -164.582 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1891.774980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.774980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.838482 (E_RNA) where: Base-Base interactions energy: -1321.613 where: short stacking energy: -537.390 Base-Backbone interact. energy: 0.904 local terms energy: -573.129383 where: bonds (distance) C4'-P energy: -97.511 bonds (distance) P-C4' energy: -92.380 flat angles C4'-P-C4' energy: -130.770 flat angles P-C4'-P energy: -80.109 tors. eta vs tors. theta energy: -172.361 Dist. restrs. and SS energy: 2.064 (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: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1731.376351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.376351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.287025 (E_RNA) where: Base-Base interactions energy: -1171.730 where: short stacking energy: -487.624 Base-Backbone interact. energy: -1.824 local terms energy: -561.733456 where: bonds (distance) C4'-P energy: -109.319 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -117.223 flat angles P-C4'-P energy: -69.075 tors. eta vs tors. theta energy: -151.372 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1692.907152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.907152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.574501 (E_RNA) where: Base-Base interactions energy: -1169.826 where: short stacking energy: -476.994 Base-Backbone interact. energy: 0.556 local terms energy: -526.304672 where: bonds (distance) C4'-P energy: -91.561 bonds (distance) P-C4' energy: -91.080 flat angles C4'-P-C4' energy: -124.831 flat angles P-C4'-P energy: -69.090 tors. eta vs tors. theta energy: -149.743 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1539.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.671889 (E_RNA) where: Base-Base interactions energy: -1056.589 where: short stacking energy: -440.605 Base-Backbone interact. energy: -0.160 local terms energy: -490.922471 where: bonds (distance) C4'-P energy: -84.381 bonds (distance) P-C4' energy: -97.262 flat angles C4'-P-C4' energy: -114.996 flat angles P-C4'-P energy: -66.929 tors. eta vs tors. theta energy: -127.355 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1487.536020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.536020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.425715 (E_RNA) where: Base-Base interactions energy: -1009.873 where: short stacking energy: -415.639 Base-Backbone interact. energy: 0.892 local terms energy: -483.444387 where: bonds (distance) C4'-P energy: -73.896 bonds (distance) P-C4' energy: -119.196 flat angles C4'-P-C4' energy: -96.345 flat angles P-C4'-P energy: -63.153 tors. eta vs tors. theta energy: -130.854 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: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2237.003581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.003581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.285073 (E_RNA) where: Base-Base interactions energy: -1546.064 where: short stacking energy: -648.669 Base-Backbone interact. energy: 0.274 local terms energy: -693.494164 where: bonds (distance) C4'-P energy: -125.520 bonds (distance) P-C4' energy: -118.775 flat angles C4'-P-C4' energy: -147.014 flat angles P-C4'-P energy: -97.262 tors. eta vs tors. theta energy: -204.923 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2173.408848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.408848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.430560 (E_RNA) where: Base-Base interactions energy: -1491.993 where: short stacking energy: -623.015 Base-Backbone interact. energy: 2.645 local terms energy: -686.082573 where: bonds (distance) C4'-P energy: -122.482 bonds (distance) P-C4' energy: -117.046 flat angles C4'-P-C4' energy: -142.656 flat angles P-C4'-P energy: -97.973 tors. eta vs tors. theta energy: -205.926 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2074.252269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.570109 (E_RNA) where: Base-Base interactions energy: -1467.011 where: short stacking energy: -612.269 Base-Backbone interact. energy: 0.239 local terms energy: -609.798028 where: bonds (distance) C4'-P energy: -107.604 bonds (distance) P-C4' energy: -108.665 flat angles C4'-P-C4' energy: -135.272 flat angles P-C4'-P energy: -77.207 tors. eta vs tors. theta energy: -181.049 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1997.656178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.656178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.491717 (E_RNA) where: Base-Base interactions energy: -1377.012 where: short stacking energy: -571.632 Base-Backbone interact. energy: -2.178 local terms energy: -621.302133 where: bonds (distance) C4'-P energy: -110.985 bonds (distance) P-C4' energy: -108.567 flat angles C4'-P-C4' energy: -128.392 flat angles P-C4'-P energy: -87.922 tors. eta vs tors. theta energy: -185.436 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1921.929074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.929074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.935543 (E_RNA) where: Base-Base interactions energy: -1320.668 where: short stacking energy: -538.457 Base-Backbone interact. energy: 3.941 local terms energy: -608.207766 where: bonds (distance) C4'-P energy: -104.235 bonds (distance) P-C4' energy: -123.764 flat angles C4'-P-C4' energy: -122.116 flat angles P-C4'-P energy: -97.592 tors. eta vs tors. theta energy: -160.500 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1850.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.925144 (E_RNA) where: Base-Base interactions energy: -1266.549 where: short stacking energy: -540.014 Base-Backbone interact. energy: -0.379 local terms energy: -586.997307 where: bonds (distance) C4'-P energy: -108.621 bonds (distance) P-C4' energy: -113.027 flat angles C4'-P-C4' energy: -115.852 flat angles P-C4'-P energy: -73.861 tors. eta vs tors. theta energy: -175.636 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1743.989818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.989818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.714211 (E_RNA) where: Base-Base interactions energy: -1182.867 where: short stacking energy: -478.945 Base-Backbone interact. energy: -2.261 local terms energy: -561.586475 where: bonds (distance) C4'-P energy: -103.999 bonds (distance) P-C4' energy: -110.148 flat angles C4'-P-C4' energy: -116.034 flat angles P-C4'-P energy: -81.451 tors. eta vs tors. theta energy: -149.954 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1719.694746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.694746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.016957 (E_RNA) where: Base-Base interactions energy: -1175.053 where: short stacking energy: -493.761 Base-Backbone interact. energy: -1.685 local terms energy: -546.278660 where: bonds (distance) C4'-P energy: -84.157 bonds (distance) P-C4' energy: -98.977 flat angles C4'-P-C4' energy: -122.011 flat angles P-C4'-P energy: -75.344 tors. eta vs tors. theta energy: -165.789 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1514.181724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.181724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.483808 (E_RNA) where: Base-Base interactions energy: -1039.845 where: short stacking energy: -419.026 Base-Backbone interact. energy: -2.287 local terms energy: -478.352112 where: bonds (distance) C4'-P energy: -85.305 bonds (distance) P-C4' energy: -96.269 flat angles C4'-P-C4' energy: -106.553 flat angles P-C4'-P energy: -70.873 tors. eta vs tors. theta energy: -119.352 Dist. restrs. and SS energy: 6.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1513.576533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.576533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.913996 (E_RNA) where: Base-Base interactions energy: -1020.183 where: short stacking energy: -417.728 Base-Backbone interact. energy: -2.138 local terms energy: -493.593280 where: bonds (distance) C4'-P energy: -113.406 bonds (distance) P-C4' energy: -70.348 flat angles C4'-P-C4' energy: -115.079 flat angles P-C4'-P energy: -73.880 tors. eta vs tors. theta energy: -120.880 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2238.081389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.081389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.402026 (E_RNA) where: Base-Base interactions energy: -1572.397 where: short stacking energy: -631.796 Base-Backbone interact. energy: -0.039 local terms energy: -668.966548 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -119.240 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -84.064 tors. eta vs tors. theta energy: -197.528 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2166.116748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.116748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.409050 (E_RNA) where: Base-Base interactions energy: -1503.981 where: short stacking energy: -617.239 Base-Backbone interact. energy: 3.830 local terms energy: -668.257896 where: bonds (distance) C4'-P energy: -112.799 bonds (distance) P-C4' energy: -129.590 flat angles C4'-P-C4' energy: -129.359 flat angles P-C4'-P energy: -92.274 tors. eta vs tors. theta energy: -204.236 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2075.708959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.708959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.023141 (E_RNA) where: Base-Base interactions energy: -1421.954 where: short stacking energy: -606.457 Base-Backbone interact. energy: -3.474 local terms energy: -652.594657 where: bonds (distance) C4'-P energy: -98.138 bonds (distance) P-C4' energy: -119.127 flat angles C4'-P-C4' energy: -141.045 flat angles P-C4'-P energy: -95.131 tors. eta vs tors. theta energy: -199.153 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2009.950152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.950152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.142663 (E_RNA) where: Base-Base interactions energy: -1390.215 where: short stacking energy: -577.974 Base-Backbone interact. energy: 0.064 local terms energy: -623.991716 where: bonds (distance) C4'-P energy: -116.985 bonds (distance) P-C4' energy: -118.201 flat angles C4'-P-C4' energy: -138.340 flat angles P-C4'-P energy: -76.803 tors. eta vs tors. theta energy: -173.663 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: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1870.815749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.815749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.401996 (E_RNA) where: Base-Base interactions energy: -1302.451 where: short stacking energy: -560.773 Base-Backbone interact. energy: -2.555 local terms energy: -569.396782 where: bonds (distance) C4'-P energy: -89.388 bonds (distance) P-C4' energy: -90.048 flat angles C4'-P-C4' energy: -132.969 flat angles P-C4'-P energy: -76.424 tors. eta vs tors. theta energy: -180.568 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1866.342566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.342566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.625188 (E_RNA) where: Base-Base interactions energy: -1278.520 where: short stacking energy: -530.633 Base-Backbone interact. energy: -0.175 local terms energy: -591.930250 where: bonds (distance) C4'-P energy: -109.322 bonds (distance) P-C4' energy: -120.663 flat angles C4'-P-C4' energy: -115.177 flat angles P-C4'-P energy: -86.001 tors. eta vs tors. theta energy: -160.768 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1809.545980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.545980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.883818 (E_RNA) where: Base-Base interactions energy: -1249.564 where: short stacking energy: -511.649 Base-Backbone interact. energy: 4.885 local terms energy: -568.205612 where: bonds (distance) C4'-P energy: -94.966 bonds (distance) P-C4' energy: -101.230 flat angles C4'-P-C4' energy: -123.980 flat angles P-C4'-P energy: -96.794 tors. eta vs tors. theta energy: -151.236 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1697.631768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.631768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.967639 (E_RNA) where: Base-Base interactions energy: -1144.042 where: short stacking energy: -500.621 Base-Backbone interact. energy: -0.584 local terms energy: -556.341467 where: bonds (distance) C4'-P energy: -107.330 bonds (distance) P-C4' energy: -95.228 flat angles C4'-P-C4' energy: -122.400 flat angles P-C4'-P energy: -80.660 tors. eta vs tors. theta energy: -150.724 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1526.344289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.344289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.083971 (E_RNA) where: Base-Base interactions energy: -1064.099 where: short stacking energy: -443.026 Base-Backbone interact. energy: -0.301 local terms energy: -471.683164 where: bonds (distance) C4'-P energy: -86.628 bonds (distance) P-C4' energy: -98.615 flat angles C4'-P-C4' energy: -91.594 flat angles P-C4'-P energy: -77.273 tors. eta vs tors. theta energy: -117.572 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1504.122683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.122683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.139446 (E_RNA) where: Base-Base interactions energy: -1042.007 where: short stacking energy: -436.031 Base-Backbone interact. energy: -1.748 local terms energy: -467.384044 where: bonds (distance) C4'-P energy: -85.417 bonds (distance) P-C4' energy: -98.082 flat angles C4'-P-C4' energy: -109.639 flat angles P-C4'-P energy: -62.371 tors. eta vs tors. theta energy: -111.875 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2245.598618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.598618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.219712 (E_RNA) where: Base-Base interactions energy: -1587.734 where: short stacking energy: -641.048 Base-Backbone interact. energy: -0.880 local terms energy: -659.605789 where: bonds (distance) C4'-P energy: -118.387 bonds (distance) P-C4' energy: -115.316 flat angles C4'-P-C4' energy: -138.887 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -193.317 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2184.215277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.215277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.433516 (E_RNA) where: Base-Base interactions energy: -1483.269 where: short stacking energy: -607.090 Base-Backbone interact. energy: -2.906 local terms energy: -699.258418 where: bonds (distance) C4'-P energy: -132.948 bonds (distance) P-C4' energy: -119.962 flat angles C4'-P-C4' energy: -147.510 flat angles P-C4'-P energy: -99.986 tors. eta vs tors. theta energy: -198.853 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2092.896876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.896876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.601567 (E_RNA) where: Base-Base interactions energy: -1431.795 where: short stacking energy: -610.169 Base-Backbone interact. energy: 2.470 local terms energy: -665.276423 where: bonds (distance) C4'-P energy: -127.272 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -88.878 tors. eta vs tors. theta energy: -192.929 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1968.560668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.560668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.732065 (E_RNA) where: Base-Base interactions energy: -1355.705 where: short stacking energy: -556.070 Base-Backbone interact. energy: -3.161 local terms energy: -614.865662 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -122.354 flat angles C4'-P-C4' energy: -129.164 flat angles P-C4'-P energy: -92.577 tors. eta vs tors. theta energy: -175.499 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1899.402799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.402799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.113334 (E_RNA) where: Base-Base interactions energy: -1324.359 where: short stacking energy: -553.221 Base-Backbone interact. energy: -1.226 local terms energy: -575.528517 where: bonds (distance) C4'-P energy: -92.408 bonds (distance) P-C4' energy: -112.374 flat angles C4'-P-C4' energy: -109.756 flat angles P-C4'-P energy: -92.675 tors. eta vs tors. theta energy: -168.315 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: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1897.700627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.700627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.317220 (E_RNA) where: Base-Base interactions energy: -1311.015 where: short stacking energy: -557.348 Base-Backbone interact. energy: 0.534 local terms energy: -591.836232 where: bonds (distance) C4'-P energy: -108.889 bonds (distance) P-C4' energy: -98.036 flat angles C4'-P-C4' energy: -124.386 flat angles P-C4'-P energy: -84.156 tors. eta vs tors. theta energy: -176.370 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1785.517457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.517457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.510113 (E_RNA) where: Base-Base interactions energy: -1222.175 where: short stacking energy: -510.408 Base-Backbone interact. energy: -1.100 local terms energy: -566.235300 where: bonds (distance) C4'-P energy: -91.024 bonds (distance) P-C4' energy: -114.658 flat angles C4'-P-C4' energy: -123.649 flat angles P-C4'-P energy: -81.492 tors. eta vs tors. theta energy: -155.413 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: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1662.095795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.095795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.870267 (E_RNA) where: Base-Base interactions energy: -1128.140 where: short stacking energy: -478.765 Base-Backbone interact. energy: -0.657 local terms energy: -538.072834 where: bonds (distance) C4'-P energy: -84.715 bonds (distance) P-C4' energy: -109.772 flat angles C4'-P-C4' energy: -105.653 flat angles P-C4'-P energy: -95.140 tors. eta vs tors. theta energy: -142.792 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: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1618.139958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.139958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.610188 (E_RNA) where: Base-Base interactions energy: -1121.511 where: short stacking energy: -444.894 Base-Backbone interact. energy: 1.922 local terms energy: -506.021348 where: bonds (distance) C4'-P energy: -90.777 bonds (distance) P-C4' energy: -77.019 flat angles C4'-P-C4' energy: -115.602 flat angles P-C4'-P energy: -80.102 tors. eta vs tors. theta energy: -142.520 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1477.313172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.313172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.399838 (E_RNA) where: Base-Base interactions energy: -1043.648 where: short stacking energy: -430.118 Base-Backbone interact. energy: -0.659 local terms energy: -441.092296 where: bonds (distance) C4'-P energy: -91.682 bonds (distance) P-C4' energy: -72.295 flat angles C4'-P-C4' energy: -94.450 flat angles P-C4'-P energy: -66.445 tors. eta vs tors. theta energy: -116.220 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2245.499988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.499988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.827774 (E_RNA) where: Base-Base interactions energy: -1549.682 where: short stacking energy: -653.277 Base-Backbone interact. energy: -1.903 local terms energy: -696.243372 where: bonds (distance) C4'-P energy: -120.815 bonds (distance) P-C4' energy: -121.803 flat angles C4'-P-C4' energy: -150.107 flat angles P-C4'-P energy: -95.554 tors. eta vs tors. theta energy: -207.964 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2176.166126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.166126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.676148 (E_RNA) where: Base-Base interactions energy: -1500.735 where: short stacking energy: -617.598 Base-Backbone interact. energy: -4.445 local terms energy: -674.496041 where: bonds (distance) C4'-P energy: -124.487 bonds (distance) P-C4' energy: -118.089 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -89.237 tors. eta vs tors. theta energy: -195.845 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2127.212785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.212785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.014461 (E_RNA) where: Base-Base interactions energy: -1466.431 where: short stacking energy: -617.211 Base-Backbone interact. energy: -1.820 local terms energy: -661.763576 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -131.126 flat angles C4'-P-C4' energy: -139.666 flat angles P-C4'-P energy: -88.458 tors. eta vs tors. theta energy: -191.149 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1993.677916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.677916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.382571 (E_RNA) where: Base-Base interactions energy: -1365.010 where: short stacking energy: -562.881 Base-Backbone interact. energy: -1.814 local terms energy: -630.559019 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -110.934 flat angles C4'-P-C4' energy: -134.021 flat angles P-C4'-P energy: -91.856 tors. eta vs tors. theta energy: -174.456 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1939.675396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.675396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.356138 (E_RNA) where: Base-Base interactions energy: -1313.488 where: short stacking energy: -559.014 Base-Backbone interact. energy: -0.614 local terms energy: -630.254959 where: bonds (distance) C4'-P energy: -116.177 bonds (distance) P-C4' energy: -120.237 flat angles C4'-P-C4' energy: -135.276 flat angles P-C4'-P energy: -90.199 tors. eta vs tors. theta energy: -168.366 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1859.455909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.455909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.021639 (E_RNA) where: Base-Base interactions energy: -1266.065 where: short stacking energy: -526.053 Base-Backbone interact. energy: -2.300 local terms energy: -592.657119 where: bonds (distance) C4'-P energy: -92.994 bonds (distance) P-C4' energy: -122.042 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -80.582 tors. eta vs tors. theta energy: -170.543 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1763.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.409283 (E_RNA) where: Base-Base interactions energy: -1254.869 where: short stacking energy: -506.179 Base-Backbone interact. energy: 4.373 local terms energy: -515.912565 where: bonds (distance) C4'-P energy: -82.060 bonds (distance) P-C4' energy: -94.782 flat angles C4'-P-C4' energy: -114.121 flat angles P-C4'-P energy: -85.144 tors. eta vs tors. theta energy: -139.804 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1679.383904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.383904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.536612 (E_RNA) where: Base-Base interactions energy: -1141.315 where: short stacking energy: -474.595 Base-Backbone interact. energy: -3.554 local terms energy: -536.667388 where: bonds (distance) C4'-P energy: -99.857 bonds (distance) P-C4' energy: -96.759 flat angles C4'-P-C4' energy: -119.837 flat angles P-C4'-P energy: -76.424 tors. eta vs tors. theta energy: -143.791 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: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1616.136917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.136917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.230320 (E_RNA) where: Base-Base interactions energy: -1104.357 where: short stacking energy: -444.158 Base-Backbone interact. energy: -1.196 local terms energy: -514.676715 where: bonds (distance) C4'-P energy: -92.081 bonds (distance) P-C4' energy: -92.614 flat angles C4'-P-C4' energy: -103.431 flat angles P-C4'-P energy: -91.389 tors. eta vs tors. theta energy: -135.163 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1450.373534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.373534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.606953 (E_RNA) where: Base-Base interactions energy: -1002.828 where: short stacking energy: -414.969 Base-Backbone interact. energy: -1.423 local terms energy: -453.355494 where: bonds (distance) C4'-P energy: -83.979 bonds (distance) P-C4' energy: -105.272 flat angles C4'-P-C4' energy: -101.819 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -103.361 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2270.188919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.188919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.915338 (E_RNA) where: Base-Base interactions energy: -1576.786 where: short stacking energy: -653.614 Base-Backbone interact. energy: -1.692 local terms energy: -693.436959 where: bonds (distance) C4'-P energy: -128.030 bonds (distance) P-C4' energy: -117.594 flat angles C4'-P-C4' energy: -136.977 flat angles P-C4'-P energy: -99.097 tors. eta vs tors. theta energy: -211.740 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: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2174.147383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.147383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.410304 (E_RNA) where: Base-Base interactions energy: -1501.152 where: short stacking energy: -613.020 Base-Backbone interact. energy: 1.697 local terms energy: -676.955975 where: bonds (distance) C4'-P energy: -134.568 bonds (distance) P-C4' energy: -109.513 flat angles C4'-P-C4' energy: -143.801 flat angles P-C4'-P energy: -99.407 tors. eta vs tors. theta energy: -189.667 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: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2090.865940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.865940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.733575 (E_RNA) where: Base-Base interactions energy: -1458.117 where: short stacking energy: -587.715 Base-Backbone interact. energy: -2.566 local terms energy: -633.050789 where: bonds (distance) C4'-P energy: -112.650 bonds (distance) P-C4' energy: -113.440 flat angles C4'-P-C4' energy: -138.934 flat angles P-C4'-P energy: -80.028 tors. eta vs tors. theta energy: -187.999 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1980.393805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.393805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.873650 (E_RNA) where: Base-Base interactions energy: -1352.314 where: short stacking energy: -578.537 Base-Backbone interact. energy: 1.870 local terms energy: -633.429499 where: bonds (distance) C4'-P energy: -110.789 bonds (distance) P-C4' energy: -122.303 flat angles C4'-P-C4' energy: -133.511 flat angles P-C4'-P energy: -86.879 tors. eta vs tors. theta energy: -179.947 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: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1913.594921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.594921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.205685 (E_RNA) where: Base-Base interactions energy: -1286.382 where: short stacking energy: -544.310 Base-Backbone interact. energy: -3.853 local terms energy: -624.970586 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -119.667 flat angles C4'-P-C4' energy: -127.802 flat angles P-C4'-P energy: -92.431 tors. eta vs tors. theta energy: -169.965 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1801.620111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.620111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.567853 (E_RNA) where: Base-Base interactions energy: -1240.875 where: short stacking energy: -520.131 Base-Backbone interact. energy: -2.623 local terms energy: -561.069953 where: bonds (distance) C4'-P energy: -119.700 bonds (distance) P-C4' energy: -90.366 flat angles C4'-P-C4' energy: -114.874 flat angles P-C4'-P energy: -81.016 tors. eta vs tors. theta energy: -155.114 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1803.353739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.353739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.654300 (E_RNA) where: Base-Base interactions energy: -1238.372 where: short stacking energy: -505.168 Base-Backbone interact. energy: -4.098 local terms energy: -570.184560 where: bonds (distance) C4'-P energy: -108.022 bonds (distance) P-C4' energy: -114.313 flat angles C4'-P-C4' energy: -112.782 flat angles P-C4'-P energy: -82.483 tors. eta vs tors. theta energy: -152.584 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1682.279292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.279292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.503991 (E_RNA) where: Base-Base interactions energy: -1144.583 where: short stacking energy: -490.608 Base-Backbone interact. energy: -1.601 local terms energy: -540.319936 where: bonds (distance) C4'-P energy: -102.848 bonds (distance) P-C4' energy: -112.874 flat angles C4'-P-C4' energy: -97.864 flat angles P-C4'-P energy: -74.500 tors. eta vs tors. theta energy: -152.235 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1554.994144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.994144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.138452 (E_RNA) where: Base-Base interactions energy: -1095.626 where: short stacking energy: -458.521 Base-Backbone interact. energy: -1.165 local terms energy: -462.348026 where: bonds (distance) C4'-P energy: -77.030 bonds (distance) P-C4' energy: -106.072 flat angles C4'-P-C4' energy: -110.241 flat angles P-C4'-P energy: -56.283 tors. eta vs tors. theta energy: -112.722 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1477.014083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.014083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.849981 (E_RNA) where: Base-Base interactions energy: -996.545 where: short stacking energy: -415.621 Base-Backbone interact. energy: -2.397 local terms energy: -487.907614 where: bonds (distance) C4'-P energy: -107.690 bonds (distance) P-C4' energy: -90.557 flat angles C4'-P-C4' energy: -92.491 flat angles P-C4'-P energy: -67.291 tors. eta vs tors. theta energy: -129.880 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2256.825080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.825080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.960953 (E_RNA) where: Base-Base interactions energy: -1553.255 where: short stacking energy: -658.980 Base-Backbone interact. energy: -0.915 local terms energy: -704.791439 where: bonds (distance) C4'-P energy: -123.997 bonds (distance) P-C4' energy: -121.347 flat angles C4'-P-C4' energy: -153.243 flat angles P-C4'-P energy: -97.626 tors. eta vs tors. theta energy: -208.578 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2197.905441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.905441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.202508 (E_RNA) where: Base-Base interactions energy: -1531.536 where: short stacking energy: -625.850 Base-Backbone interact. energy: -4.000 local terms energy: -663.666605 where: bonds (distance) C4'-P energy: -128.610 bonds (distance) P-C4' energy: -116.481 flat angles C4'-P-C4' energy: -138.256 flat angles P-C4'-P energy: -91.300 tors. eta vs tors. theta energy: -189.019 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2088.335885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.335885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.073376 (E_RNA) where: Base-Base interactions energy: -1417.241 where: short stacking energy: -596.163 Base-Backbone interact. energy: -2.831 local terms energy: -672.000967 where: bonds (distance) C4'-P energy: -112.711 bonds (distance) P-C4' energy: -123.404 flat angles C4'-P-C4' energy: -140.885 flat angles P-C4'-P energy: -89.891 tors. eta vs tors. theta energy: -205.111 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1990.109496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.109496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.551034 (E_RNA) where: Base-Base interactions energy: -1350.102 where: short stacking energy: -567.897 Base-Backbone interact. energy: 0.062 local terms energy: -642.510520 where: bonds (distance) C4'-P energy: -108.985 bonds (distance) P-C4' energy: -114.727 flat angles C4'-P-C4' energy: -121.893 flat angles P-C4'-P energy: -105.951 tors. eta vs tors. theta energy: -190.955 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1984.285866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.285866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.493473 (E_RNA) where: Base-Base interactions energy: -1356.867 where: short stacking energy: -557.990 Base-Backbone interact. energy: -4.239 local terms energy: -627.387783 where: bonds (distance) C4'-P energy: -124.349 bonds (distance) P-C4' energy: -113.121 flat angles C4'-P-C4' energy: -125.012 flat angles P-C4'-P energy: -86.380 tors. eta vs tors. theta energy: -178.526 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1818.191812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.191812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.923023 (E_RNA) where: Base-Base interactions energy: -1253.113 where: short stacking energy: -510.937 Base-Backbone interact. energy: -2.688 local terms energy: -565.121859 where: bonds (distance) C4'-P energy: -104.306 bonds (distance) P-C4' energy: -115.188 flat angles C4'-P-C4' energy: -122.846 flat angles P-C4'-P energy: -76.807 tors. eta vs tors. theta energy: -145.975 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1761.441173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.441173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.346194 (E_RNA) where: Base-Base interactions energy: -1222.186 where: short stacking energy: -489.836 Base-Backbone interact. energy: -0.921 local terms energy: -543.238604 where: bonds (distance) C4'-P energy: -73.792 bonds (distance) P-C4' energy: -120.954 flat angles C4'-P-C4' energy: -118.437 flat angles P-C4'-P energy: -83.769 tors. eta vs tors. theta energy: -146.287 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: 230 Temperature: 1.250000 Total energy: -1696.912215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.912215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.947061 (E_RNA) where: Base-Base interactions energy: -1160.395 where: short stacking energy: -481.205 Base-Backbone interact. energy: -4.325 local terms energy: -538.226651 where: bonds (distance) C4'-P energy: -95.211 bonds (distance) P-C4' energy: -108.323 flat angles C4'-P-C4' energy: -124.331 flat angles P-C4'-P energy: -65.609 tors. eta vs tors. theta energy: -144.752 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1541.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.669130 (E_RNA) where: Base-Base interactions energy: -1038.114 where: short stacking energy: -426.793 Base-Backbone interact. energy: 0.521 local terms energy: -507.076121 where: bonds (distance) C4'-P energy: -107.742 bonds (distance) P-C4' energy: -95.531 flat angles C4'-P-C4' energy: -115.414 flat angles P-C4'-P energy: -70.414 tors. eta vs tors. theta energy: -117.975 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1483.548038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.548038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.030195 (E_RNA) where: Base-Base interactions energy: -1028.751 where: short stacking energy: -430.200 Base-Backbone interact. energy: -1.461 local terms energy: -465.818082 where: bonds (distance) C4'-P energy: -89.675 bonds (distance) P-C4' energy: -103.128 flat angles C4'-P-C4' energy: -91.517 flat angles P-C4'-P energy: -52.386 tors. eta vs tors. theta energy: -129.112 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2238.887684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.887684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.353406 (E_RNA) where: Base-Base interactions energy: -1534.937 where: short stacking energy: -668.546 Base-Backbone interact. energy: -1.786 local terms energy: -703.630357 where: bonds (distance) C4'-P energy: -114.881 bonds (distance) P-C4' energy: -130.743 flat angles C4'-P-C4' energy: -154.158 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -212.307 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2183.306581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.306581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.839464 (E_RNA) where: Base-Base interactions energy: -1534.040 where: short stacking energy: -611.674 Base-Backbone interact. energy: -4.241 local terms energy: -647.558215 where: bonds (distance) C4'-P energy: -124.246 bonds (distance) P-C4' energy: -103.856 flat angles C4'-P-C4' energy: -146.117 flat angles P-C4'-P energy: -89.104 tors. eta vs tors. theta energy: -184.236 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: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2081.188555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.188555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.823322 (E_RNA) where: Base-Base interactions energy: -1447.782 where: short stacking energy: -608.621 Base-Backbone interact. energy: -2.407 local terms energy: -633.634360 where: bonds (distance) C4'-P energy: -103.491 bonds (distance) P-C4' energy: -112.332 flat angles C4'-P-C4' energy: -137.578 flat angles P-C4'-P energy: -81.586 tors. eta vs tors. theta energy: -198.646 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1985.686613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.686613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.519079 (E_RNA) where: Base-Base interactions energy: -1372.814 where: short stacking energy: -560.765 Base-Backbone interact. energy: -2.472 local terms energy: -613.232972 where: bonds (distance) C4'-P energy: -93.802 bonds (distance) P-C4' energy: -119.165 flat angles C4'-P-C4' energy: -132.194 flat angles P-C4'-P energy: -92.938 tors. eta vs tors. theta energy: -175.134 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1955.626535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.626535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.033491 (E_RNA) where: Base-Base interactions energy: -1333.274 where: short stacking energy: -556.949 Base-Backbone interact. energy: -0.326 local terms energy: -624.433354 where: bonds (distance) C4'-P energy: -121.940 bonds (distance) P-C4' energy: -112.322 flat angles C4'-P-C4' energy: -137.105 flat angles P-C4'-P energy: -74.482 tors. eta vs tors. theta energy: -178.585 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1859.585379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.585379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.353162 (E_RNA) where: Base-Base interactions energy: -1253.524 where: short stacking energy: -518.588 Base-Backbone interact. energy: -1.768 local terms energy: -611.061130 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -129.057 flat angles C4'-P-C4' energy: -123.754 flat angles P-C4'-P energy: -81.328 tors. eta vs tors. theta energy: -167.615 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1788.100023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.100023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.906011 (E_RNA) where: Base-Base interactions energy: -1202.062 where: short stacking energy: -503.133 Base-Backbone interact. energy: -1.575 local terms energy: -587.268697 where: bonds (distance) C4'-P energy: -100.135 bonds (distance) P-C4' energy: -131.282 flat angles C4'-P-C4' energy: -113.617 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -148.980 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1724.168759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.168759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.959013 (E_RNA) where: Base-Base interactions energy: -1190.198 where: short stacking energy: -514.117 Base-Backbone interact. energy: -1.614 local terms energy: -541.146924 where: bonds (distance) C4'-P energy: -97.625 bonds (distance) P-C4' energy: -90.543 flat angles C4'-P-C4' energy: -116.555 flat angles P-C4'-P energy: -69.924 tors. eta vs tors. theta energy: -166.500 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1502.508962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.508962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.741251 (E_RNA) where: Base-Base interactions energy: -1024.299 where: short stacking energy: -422.724 Base-Backbone interact. energy: -2.821 local terms energy: -482.620870 where: bonds (distance) C4'-P energy: -72.085 bonds (distance) P-C4' energy: -107.419 flat angles C4'-P-C4' energy: -121.952 flat angles P-C4'-P energy: -55.295 tors. eta vs tors. theta energy: -125.869 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1433.526211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.526211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.248819 (E_RNA) where: Base-Base interactions energy: -1001.932 where: short stacking energy: -401.414 Base-Backbone interact. energy: 8.674 local terms energy: -449.990988 where: bonds (distance) C4'-P energy: -94.774 bonds (distance) P-C4' energy: -76.252 flat angles C4'-P-C4' energy: -104.867 flat angles P-C4'-P energy: -69.676 tors. eta vs tors. theta energy: -104.422 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: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2245.289063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.289063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.549082 (E_RNA) where: Base-Base interactions energy: -1558.524 where: short stacking energy: -626.601 Base-Backbone interact. energy: -1.901 local terms energy: -686.124066 where: bonds (distance) C4'-P energy: -116.530 bonds (distance) P-C4' energy: -121.678 flat angles C4'-P-C4' energy: -141.594 flat angles P-C4'-P energy: -98.107 tors. eta vs tors. theta energy: -208.215 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2173.741750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.741750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.846575 (E_RNA) where: Base-Base interactions energy: -1525.237 where: short stacking energy: -626.414 Base-Backbone interact. energy: -0.546 local terms energy: -650.063212 where: bonds (distance) C4'-P energy: -118.922 bonds (distance) P-C4' energy: -121.960 flat angles C4'-P-C4' energy: -142.284 flat angles P-C4'-P energy: -81.833 tors. eta vs tors. theta energy: -185.065 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2039.563184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.563184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.703847 (E_RNA) where: Base-Base interactions energy: -1399.885 where: short stacking energy: -573.710 Base-Backbone interact. energy: -1.843 local terms energy: -639.975704 where: bonds (distance) C4'-P energy: -119.744 bonds (distance) P-C4' energy: -111.446 flat angles C4'-P-C4' energy: -132.473 flat angles P-C4'-P energy: -87.882 tors. eta vs tors. theta energy: -188.430 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: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2007.734726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.734726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.211068 (E_RNA) where: Base-Base interactions energy: -1387.427 where: short stacking energy: -578.116 Base-Backbone interact. energy: 4.772 local terms energy: -629.555491 where: bonds (distance) C4'-P energy: -100.377 bonds (distance) P-C4' energy: -105.610 flat angles C4'-P-C4' energy: -138.526 flat angles P-C4'-P energy: -102.227 tors. eta vs tors. theta energy: -182.815 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1901.771247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.771247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.231634 (E_RNA) where: Base-Base interactions energy: -1298.832 where: short stacking energy: -531.884 Base-Backbone interact. energy: 5.772 local terms energy: -612.172538 where: bonds (distance) C4'-P energy: -118.318 bonds (distance) P-C4' energy: -125.611 flat angles C4'-P-C4' energy: -127.557 flat angles P-C4'-P energy: -78.340 tors. eta vs tors. theta energy: -162.346 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: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1901.592989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.592989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.654068 (E_RNA) where: Base-Base interactions energy: -1287.942 where: short stacking energy: -532.012 Base-Backbone interact. energy: -2.270 local terms energy: -615.442663 where: bonds (distance) C4'-P energy: -98.794 bonds (distance) P-C4' energy: -118.031 flat angles C4'-P-C4' energy: -142.105 flat angles P-C4'-P energy: -88.502 tors. eta vs tors. theta energy: -168.010 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1784.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.939141 (E_RNA) where: Base-Base interactions energy: -1238.278 where: short stacking energy: -511.310 Base-Backbone interact. energy: -0.321 local terms energy: -548.339555 where: bonds (distance) C4'-P energy: -97.385 bonds (distance) P-C4' energy: -103.999 flat angles C4'-P-C4' energy: -123.117 flat angles P-C4'-P energy: -75.867 tors. eta vs tors. theta energy: -147.971 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1744.280623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.280623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.252074 (E_RNA) where: Base-Base interactions energy: -1223.793 where: short stacking energy: -494.669 Base-Backbone interact. energy: -0.477 local terms energy: -523.982485 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -104.293 flat angles C4'-P-C4' energy: -122.660 flat angles P-C4'-P energy: -61.686 tors. eta vs tors. theta energy: -147.335 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: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1524.496490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.496490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.068416 (E_RNA) where: Base-Base interactions energy: -1063.591 where: short stacking energy: -445.127 Base-Backbone interact. energy: 0.830 local terms energy: -468.307384 where: bonds (distance) C4'-P energy: -84.927 bonds (distance) P-C4' energy: -101.137 flat angles C4'-P-C4' energy: -112.943 flat angles P-C4'-P energy: -47.781 tors. eta vs tors. theta energy: -121.519 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1441.491184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.491184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.931429 (E_RNA) where: Base-Base interactions energy: -989.080 where: short stacking energy: -402.580 Base-Backbone interact. energy: -3.011 local terms energy: -458.840237 where: bonds (distance) C4'-P energy: -103.873 bonds (distance) P-C4' energy: -97.633 flat angles C4'-P-C4' energy: -102.973 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -103.264 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2256.048381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.048381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.207707 (E_RNA) where: Base-Base interactions energy: -1569.863 where: short stacking energy: -644.393 Base-Backbone interact. energy: -0.454 local terms energy: -687.890483 where: bonds (distance) C4'-P energy: -118.761 bonds (distance) P-C4' energy: -118.372 flat angles C4'-P-C4' energy: -147.400 flat angles P-C4'-P energy: -92.894 tors. eta vs tors. theta energy: -210.464 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2173.507815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.507815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.653002 (E_RNA) where: Base-Base interactions energy: -1502.069 where: short stacking energy: -618.802 Base-Backbone interact. energy: -2.017 local terms energy: -671.567277 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -121.480 flat angles C4'-P-C4' energy: -147.244 flat angles P-C4'-P energy: -93.424 tors. eta vs tors. theta energy: -192.600 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2118.613747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.613747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.809623 (E_RNA) where: Base-Base interactions energy: -1500.670 where: short stacking energy: -623.370 Base-Backbone interact. energy: 0.282 local terms energy: -622.421453 where: bonds (distance) C4'-P energy: -94.288 bonds (distance) P-C4' energy: -120.653 flat angles C4'-P-C4' energy: -132.656 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -192.878 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1954.175240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.175240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.344772 (E_RNA) where: Base-Base interactions energy: -1340.660 where: short stacking energy: -565.072 Base-Backbone interact. energy: -3.638 local terms energy: -612.046933 where: bonds (distance) C4'-P energy: -115.295 bonds (distance) P-C4' energy: -102.225 flat angles C4'-P-C4' energy: -142.814 flat angles P-C4'-P energy: -76.894 tors. eta vs tors. theta energy: -174.818 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: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1921.210473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.210473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.718853 (E_RNA) where: Base-Base interactions energy: -1317.386 where: short stacking energy: -550.489 Base-Backbone interact. energy: 1.341 local terms energy: -606.673247 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -114.638 flat angles C4'-P-C4' energy: -134.487 flat angles P-C4'-P energy: -84.710 tors. eta vs tors. theta energy: -175.748 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1900.831034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.831034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.410930 (E_RNA) where: Base-Base interactions energy: -1305.735 where: short stacking energy: -524.713 Base-Backbone interact. energy: -5.706 local terms energy: -592.969356 where: bonds (distance) C4'-P energy: -104.537 bonds (distance) P-C4' energy: -112.849 flat angles C4'-P-C4' energy: -137.175 flat angles P-C4'-P energy: -80.216 tors. eta vs tors. theta energy: -158.192 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1811.516983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.516983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.615064 (E_RNA) where: Base-Base interactions energy: -1255.801 where: short stacking energy: -488.182 Base-Backbone interact. energy: -1.094 local terms energy: -557.720162 where: bonds (distance) C4'-P energy: -96.321 bonds (distance) P-C4' energy: -109.635 flat angles C4'-P-C4' energy: -119.179 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -148.466 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1690.731069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.731069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.647341 (E_RNA) where: Base-Base interactions energy: -1139.399 where: short stacking energy: -480.576 Base-Backbone interact. energy: -3.973 local terms energy: -551.275284 where: bonds (distance) C4'-P energy: -108.696 bonds (distance) P-C4' energy: -105.081 flat angles C4'-P-C4' energy: -126.670 flat angles P-C4'-P energy: -65.747 tors. eta vs tors. theta energy: -145.081 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1556.325604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.325604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.749386 (E_RNA) where: Base-Base interactions energy: -1048.279 where: short stacking energy: -448.586 Base-Backbone interact. energy: -1.037 local terms energy: -517.433956 where: bonds (distance) C4'-P energy: -86.301 bonds (distance) P-C4' energy: -95.301 flat angles C4'-P-C4' energy: -115.216 flat angles P-C4'-P energy: -84.543 tors. eta vs tors. theta energy: -136.073 Dist. restrs. and SS energy: 10.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1477.581011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.581011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.663356 (E_RNA) where: Base-Base interactions energy: -1043.214 where: short stacking energy: -433.817 Base-Backbone interact. energy: -1.492 local terms energy: -438.956960 where: bonds (distance) C4'-P energy: -95.095 bonds (distance) P-C4' energy: -69.071 flat angles C4'-P-C4' energy: -90.081 flat angles P-C4'-P energy: -64.806 tors. eta vs tors. theta energy: -119.904 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2228.494708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.494708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.990485 (E_RNA) where: Base-Base interactions energy: -1542.147 where: short stacking energy: -643.415 Base-Backbone interact. energy: 0.484 local terms energy: -689.327412 where: bonds (distance) C4'-P energy: -114.548 bonds (distance) P-C4' energy: -130.117 flat angles C4'-P-C4' energy: -141.683 flat angles P-C4'-P energy: -105.355 tors. eta vs tors. theta energy: -197.625 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2174.832338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.832338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.404318 (E_RNA) where: Base-Base interactions energy: -1532.766 where: short stacking energy: -623.678 Base-Backbone interact. energy: -3.321 local terms energy: -640.317104 where: bonds (distance) C4'-P energy: -94.171 bonds (distance) P-C4' energy: -126.913 flat angles C4'-P-C4' energy: -141.358 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -190.429 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2040.440041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.440041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.632387 (E_RNA) where: Base-Base interactions energy: -1403.117 where: short stacking energy: -595.710 Base-Backbone interact. energy: -2.254 local terms energy: -637.261528 where: bonds (distance) C4'-P energy: -101.409 bonds (distance) P-C4' energy: -121.015 flat angles C4'-P-C4' energy: -131.820 flat angles P-C4'-P energy: -99.828 tors. eta vs tors. theta energy: -183.188 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2012.810689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.810689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.910583 (E_RNA) where: Base-Base interactions energy: -1349.531 where: short stacking energy: -582.949 Base-Backbone interact. energy: -1.625 local terms energy: -666.754476 where: bonds (distance) C4'-P energy: -112.458 bonds (distance) P-C4' energy: -136.082 flat angles C4'-P-C4' energy: -132.955 flat angles P-C4'-P energy: -100.286 tors. eta vs tors. theta energy: -184.974 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1894.583637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.583637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.461100 (E_RNA) where: Base-Base interactions energy: -1294.007 where: short stacking energy: -546.206 Base-Backbone interact. energy: -1.480 local terms energy: -602.974833 where: bonds (distance) C4'-P energy: -100.508 bonds (distance) P-C4' energy: -107.466 flat angles C4'-P-C4' energy: -142.337 flat angles P-C4'-P energy: -75.669 tors. eta vs tors. theta energy: -176.995 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1909.476097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.476097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.215973 (E_RNA) where: Base-Base interactions energy: -1343.377 where: short stacking energy: -551.947 Base-Backbone interact. energy: -1.930 local terms energy: -569.908948 where: bonds (distance) C4'-P energy: -100.411 bonds (distance) P-C4' energy: -103.868 flat angles C4'-P-C4' energy: -114.907 flat angles P-C4'-P energy: -82.697 tors. eta vs tors. theta energy: -168.027 Dist. restrs. and SS energy: 5.740 (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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1812.493464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.493464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.574548 (E_RNA) where: Base-Base interactions energy: -1267.042 where: short stacking energy: -508.217 Base-Backbone interact. energy: -1.192 local terms energy: -547.340581 where: bonds (distance) C4'-P energy: -107.674 bonds (distance) P-C4' energy: -71.458 flat angles C4'-P-C4' energy: -121.083 flat angles P-C4'-P energy: -82.655 tors. eta vs tors. theta energy: -164.470 Dist. restrs. and SS energy: 3.081 (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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1670.057920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.057920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.914035 (E_RNA) where: Base-Base interactions energy: -1127.613 where: short stacking energy: -471.143 Base-Backbone interact. energy: -1.838 local terms energy: -543.462246 where: bonds (distance) C4'-P energy: -105.116 bonds (distance) P-C4' energy: -108.235 flat angles C4'-P-C4' energy: -122.135 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -144.289 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: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1545.229123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.229123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.750356 (E_RNA) where: Base-Base interactions energy: -1063.311 where: short stacking energy: -407.214 Base-Backbone interact. energy: -0.615 local terms energy: -484.824389 where: bonds (distance) C4'-P energy: -95.411 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -107.960 flat angles P-C4'-P energy: -75.226 tors. eta vs tors. theta energy: -118.183 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: 234 Temperature: 1.350000 Total energy: -1431.239233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.239233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.708926 (E_RNA) where: Base-Base interactions energy: -965.789 where: short stacking energy: -389.865 Base-Backbone interact. energy: -1.208 local terms energy: -472.711760 where: bonds (distance) C4'-P energy: -88.574 bonds (distance) P-C4' energy: -88.089 flat angles C4'-P-C4' energy: -111.446 flat angles P-C4'-P energy: -68.431 tors. eta vs tors. theta energy: -116.172 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2235.051762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.051762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.018574 (E_RNA) where: Base-Base interactions energy: -1538.076 where: short stacking energy: -632.693 Base-Backbone interact. energy: -3.051 local terms energy: -695.892339 where: bonds (distance) C4'-P energy: -119.104 bonds (distance) P-C4' energy: -125.027 flat angles C4'-P-C4' energy: -148.713 flat angles P-C4'-P energy: -102.613 tors. eta vs tors. theta energy: -200.436 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2195.351353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.351353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.217910 (E_RNA) where: Base-Base interactions energy: -1530.971 where: short stacking energy: -641.280 Base-Backbone interact. energy: -5.232 local terms energy: -661.014391 where: bonds (distance) C4'-P energy: -124.104 bonds (distance) P-C4' energy: -115.939 flat angles C4'-P-C4' energy: -132.302 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -195.092 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2061.263637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.263637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.255993 (E_RNA) where: Base-Base interactions energy: -1415.171 where: short stacking energy: -576.770 Base-Backbone interact. energy: -0.777 local terms energy: -651.308068 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -113.491 flat angles C4'-P-C4' energy: -135.765 flat angles P-C4'-P energy: -103.140 tors. eta vs tors. theta energy: -184.188 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: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2036.448476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.448476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.137474 (E_RNA) where: Base-Base interactions energy: -1388.095 where: short stacking energy: -574.282 Base-Backbone interact. energy: -2.271 local terms energy: -649.771379 where: bonds (distance) C4'-P energy: -124.966 bonds (distance) P-C4' energy: -108.339 flat angles C4'-P-C4' energy: -137.637 flat angles P-C4'-P energy: -95.991 tors. eta vs tors. theta energy: -182.839 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: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1894.172654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.843400 (E_RNA) where: Base-Base interactions energy: -1286.177 where: short stacking energy: -545.987 Base-Backbone interact. energy: -2.019 local terms energy: -610.646913 where: bonds (distance) C4'-P energy: -114.072 bonds (distance) P-C4' energy: -94.191 flat angles C4'-P-C4' energy: -133.948 flat angles P-C4'-P energy: -98.803 tors. eta vs tors. theta energy: -169.632 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1874.259614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.379247 (E_RNA) where: Base-Base interactions energy: -1304.028 where: short stacking energy: -539.460 Base-Backbone interact. energy: -1.604 local terms energy: -575.747763 where: bonds (distance) C4'-P energy: -104.051 bonds (distance) P-C4' energy: -102.210 flat angles C4'-P-C4' energy: -130.276 flat angles P-C4'-P energy: -74.509 tors. eta vs tors. theta energy: -164.702 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1838.647325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.647325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.793379 (E_RNA) where: Base-Base interactions energy: -1293.715 where: short stacking energy: -523.288 Base-Backbone interact. energy: -4.976 local terms energy: -542.102038 where: bonds (distance) C4'-P energy: -97.751 bonds (distance) P-C4' energy: -115.058 flat angles C4'-P-C4' energy: -113.140 flat angles P-C4'-P energy: -69.730 tors. eta vs tors. theta energy: -146.423 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1675.677897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.677897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.277342 (E_RNA) where: Base-Base interactions energy: -1162.051 where: short stacking energy: -481.358 Base-Backbone interact. energy: 0.413 local terms energy: -517.639524 where: bonds (distance) C4'-P energy: -98.118 bonds (distance) P-C4' energy: -90.875 flat angles C4'-P-C4' energy: -105.870 flat angles P-C4'-P energy: -79.092 tors. eta vs tors. theta energy: -143.684 Dist. restrs. and SS energy: 3.599 (S_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: 235 Temperature: 1.300000 Total energy: -1495.211979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.211979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.189730 (E_RNA) where: Base-Base interactions energy: -987.806 where: short stacking energy: -393.162 Base-Backbone interact. energy: -5.429 local terms energy: -507.955083 where: bonds (distance) C4'-P energy: -89.041 bonds (distance) P-C4' energy: -107.673 flat angles C4'-P-C4' energy: -108.136 flat angles P-C4'-P energy: -85.328 tors. eta vs tors. theta energy: -117.777 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1444.517153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.517153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.666316 (E_RNA) where: Base-Base interactions energy: -980.709 where: short stacking energy: -394.273 Base-Backbone interact. energy: -1.284 local terms energy: -473.672971 where: bonds (distance) C4'-P energy: -102.696 bonds (distance) P-C4' energy: -104.503 flat angles C4'-P-C4' energy: -95.729 flat angles P-C4'-P energy: -59.731 tors. eta vs tors. theta energy: -111.014 Dist. restrs. and SS energy: 11.149 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2237.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.354911 (E_RNA) where: Base-Base interactions energy: -1533.761 where: short stacking energy: -654.893 Base-Backbone interact. energy: -0.746 local terms energy: -704.847589 where: bonds (distance) C4'-P energy: -130.575 bonds (distance) P-C4' energy: -123.982 flat angles C4'-P-C4' energy: -142.351 flat angles P-C4'-P energy: -101.124 tors. eta vs tors. theta energy: -206.815 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2178.955273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.955273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.804056 (E_RNA) where: Base-Base interactions energy: -1514.045 where: short stacking energy: -622.967 Base-Backbone interact. energy: 9.149 local terms energy: -675.908663 where: bonds (distance) C4'-P energy: -113.026 bonds (distance) P-C4' energy: -125.514 flat angles C4'-P-C4' energy: -148.069 flat angles P-C4'-P energy: -96.178 tors. eta vs tors. theta energy: -193.122 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2072.735937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.735937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.982612 (E_RNA) where: Base-Base interactions energy: -1434.678 where: short stacking energy: -599.392 Base-Backbone interact. energy: -0.027 local terms energy: -642.277907 where: bonds (distance) C4'-P energy: -104.458 bonds (distance) P-C4' energy: -123.216 flat angles C4'-P-C4' energy: -128.162 flat angles P-C4'-P energy: -100.347 tors. eta vs tors. theta energy: -186.096 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2012.161286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.161286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.288702 (E_RNA) where: Base-Base interactions energy: -1376.175 where: short stacking energy: -594.341 Base-Backbone interact. energy: -4.266 local terms energy: -633.847025 where: bonds (distance) C4'-P energy: -111.609 bonds (distance) P-C4' energy: -124.773 flat angles C4'-P-C4' energy: -129.748 flat angles P-C4'-P energy: -80.676 tors. eta vs tors. theta energy: -187.041 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1893.204537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.204537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.234230 (E_RNA) where: Base-Base interactions energy: -1298.040 where: short stacking energy: -531.642 Base-Backbone interact. energy: -1.304 local terms energy: -598.890330 where: bonds (distance) C4'-P energy: -108.452 bonds (distance) P-C4' energy: -102.709 flat angles C4'-P-C4' energy: -135.802 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -162.273 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1887.162185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.162185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.958141 (E_RNA) where: Base-Base interactions energy: -1301.672 where: short stacking energy: -531.914 Base-Backbone interact. energy: -2.161 local terms energy: -589.124748 where: bonds (distance) C4'-P energy: -104.455 bonds (distance) P-C4' energy: -104.244 flat angles C4'-P-C4' energy: -116.874 flat angles P-C4'-P energy: -81.711 tors. eta vs tors. theta energy: -181.840 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1802.004165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.004165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.181803 (E_RNA) where: Base-Base interactions energy: -1258.305 where: short stacking energy: -502.212 Base-Backbone interact. energy: -1.703 local terms energy: -544.173666 where: bonds (distance) C4'-P energy: -109.626 bonds (distance) P-C4' energy: -107.592 flat angles C4'-P-C4' energy: -118.157 flat angles P-C4'-P energy: -67.356 tors. eta vs tors. theta energy: -141.442 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1690.016965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.016965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.610442 (E_RNA) where: Base-Base interactions energy: -1188.926 where: short stacking energy: -498.133 Base-Backbone interact. energy: 0.691 local terms energy: -506.375335 where: bonds (distance) C4'-P energy: -96.484 bonds (distance) P-C4' energy: -86.963 flat angles C4'-P-C4' energy: -104.857 flat angles P-C4'-P energy: -66.424 tors. eta vs tors. theta energy: -151.647 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1515.898280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.898280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.944413 (E_RNA) where: Base-Base interactions energy: -1029.422 where: short stacking energy: -402.881 Base-Backbone interact. energy: 6.976 local terms energy: -496.498688 where: bonds (distance) C4'-P energy: -87.563 bonds (distance) P-C4' energy: -123.015 flat angles C4'-P-C4' energy: -105.715 flat angles P-C4'-P energy: -72.675 tors. eta vs tors. theta energy: -107.531 Dist. restrs. and SS energy: 3.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1500.664494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.664494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.246288 (E_RNA) where: Base-Base interactions energy: -1014.080 where: short stacking energy: -437.975 Base-Backbone interact. energy: 2.390 local terms energy: -498.556176 where: bonds (distance) C4'-P energy: -90.949 bonds (distance) P-C4' energy: -96.687 flat angles C4'-P-C4' energy: -110.818 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -126.800 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2258.761020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.761020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.833699 (E_RNA) where: Base-Base interactions energy: -1572.730 where: short stacking energy: -624.499 Base-Backbone interact. energy: -1.904 local terms energy: -686.199715 where: bonds (distance) C4'-P energy: -132.307 bonds (distance) P-C4' energy: -121.360 flat angles C4'-P-C4' energy: -137.816 flat angles P-C4'-P energy: -99.575 tors. eta vs tors. theta energy: -195.142 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: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2182.489599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.489599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.420632 (E_RNA) where: Base-Base interactions energy: -1512.479 where: short stacking energy: -592.512 Base-Backbone interact. energy: -4.481 local terms energy: -667.460973 where: bonds (distance) C4'-P energy: -124.872 bonds (distance) P-C4' energy: -104.642 flat angles C4'-P-C4' energy: -138.896 flat angles P-C4'-P energy: -105.100 tors. eta vs tors. theta energy: -193.951 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2066.124153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.124153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.925212 (E_RNA) where: Base-Base interactions energy: -1408.398 where: short stacking energy: -583.443 Base-Backbone interact. energy: -1.182 local terms energy: -660.345484 where: bonds (distance) C4'-P energy: -111.666 bonds (distance) P-C4' energy: -131.215 flat angles C4'-P-C4' energy: -145.912 flat angles P-C4'-P energy: -91.425 tors. eta vs tors. theta energy: -180.129 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: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1984.737929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.737929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.476921 (E_RNA) where: Base-Base interactions energy: -1379.816 where: short stacking energy: -586.339 Base-Backbone interact. energy: -4.214 local terms energy: -605.446436 where: bonds (distance) C4'-P energy: -100.782 bonds (distance) P-C4' energy: -117.021 flat angles C4'-P-C4' energy: -132.580 flat angles P-C4'-P energy: -80.711 tors. eta vs tors. theta energy: -174.353 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1916.483681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.483681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.146987 (E_RNA) where: Base-Base interactions energy: -1325.352 where: short stacking energy: -548.048 Base-Backbone interact. energy: -2.387 local terms energy: -593.407961 where: bonds (distance) C4'-P energy: -98.309 bonds (distance) P-C4' energy: -108.167 flat angles C4'-P-C4' energy: -130.719 flat angles P-C4'-P energy: -85.741 tors. eta vs tors. theta energy: -170.473 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1905.121458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.121458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.216092 (E_RNA) where: Base-Base interactions energy: -1315.078 where: short stacking energy: -519.282 Base-Backbone interact. energy: -1.900 local terms energy: -592.237337 where: bonds (distance) C4'-P energy: -110.345 bonds (distance) P-C4' energy: -98.903 flat angles C4'-P-C4' energy: -118.450 flat angles P-C4'-P energy: -95.784 tors. eta vs tors. theta energy: -168.756 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1799.469934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.469934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.201933 (E_RNA) where: Base-Base interactions energy: -1236.659 where: short stacking energy: -525.823 Base-Backbone interact. energy: -0.211 local terms energy: -567.331978 where: bonds (distance) C4'-P energy: -104.719 bonds (distance) P-C4' energy: -106.992 flat angles C4'-P-C4' energy: -121.283 flat angles P-C4'-P energy: -71.197 tors. eta vs tors. theta energy: -163.140 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1696.592539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.592539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.700434 (E_RNA) where: Base-Base interactions energy: -1138.014 where: short stacking energy: -494.029 Base-Backbone interact. energy: -1.150 local terms energy: -562.536182 where: bonds (distance) C4'-P energy: -109.060 bonds (distance) P-C4' energy: -113.822 flat angles C4'-P-C4' energy: -119.083 flat angles P-C4'-P energy: -73.625 tors. eta vs tors. theta energy: -146.947 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1637.611906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.611906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.781418 (E_RNA) where: Base-Base interactions energy: -1119.847 where: short stacking energy: -482.685 Base-Backbone interact. energy: -1.371 local terms energy: -520.564017 where: bonds (distance) C4'-P energy: -91.054 bonds (distance) P-C4' energy: -101.757 flat angles C4'-P-C4' energy: -121.556 flat angles P-C4'-P energy: -57.022 tors. eta vs tors. theta energy: -149.176 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1503.509717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.509717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.693048 (E_RNA) where: Base-Base interactions energy: -1017.752 where: short stacking energy: -428.911 Base-Backbone interact. energy: 6.328 local terms energy: -499.269689 where: bonds (distance) C4'-P energy: -90.630 bonds (distance) P-C4' energy: -86.619 flat angles C4'-P-C4' energy: -116.194 flat angles P-C4'-P energy: -70.958 tors. eta vs tors. theta energy: -134.868 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2258.091263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.091263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.482879 (E_RNA) where: Base-Base interactions energy: -1562.313 where: short stacking energy: -629.628 Base-Backbone interact. energy: -0.549 local terms energy: -696.621315 where: bonds (distance) C4'-P energy: -124.314 bonds (distance) P-C4' energy: -124.229 flat angles C4'-P-C4' energy: -139.592 flat angles P-C4'-P energy: -110.669 tors. eta vs tors. theta energy: -197.818 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2161.425064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.425064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.870548 (E_RNA) where: Base-Base interactions energy: -1492.532 where: short stacking energy: -610.832 Base-Backbone interact. energy: -0.241 local terms energy: -672.097384 where: bonds (distance) C4'-P energy: -127.513 bonds (distance) P-C4' energy: -119.960 flat angles C4'-P-C4' energy: -131.972 flat angles P-C4'-P energy: -97.138 tors. eta vs tors. theta energy: -195.514 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: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2072.098974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.098974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.416477 (E_RNA) where: Base-Base interactions energy: -1414.775 where: short stacking energy: -603.520 Base-Backbone interact. energy: -5.031 local terms energy: -653.610371 where: bonds (distance) C4'-P energy: -112.550 bonds (distance) P-C4' energy: -113.393 flat angles C4'-P-C4' energy: -140.448 flat angles P-C4'-P energy: -94.902 tors. eta vs tors. theta energy: -192.318 Dist. restrs. and SS energy: 1.318 (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: 238 Temperature: 1.050000 Total energy: -2036.441936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.441936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.299463 (E_RNA) where: Base-Base interactions energy: -1395.732 where: short stacking energy: -593.635 Base-Backbone interact. energy: -0.404 local terms energy: -647.163493 where: bonds (distance) C4'-P energy: -108.803 bonds (distance) P-C4' energy: -106.912 flat angles C4'-P-C4' energy: -147.367 flat angles P-C4'-P energy: -93.313 tors. eta vs tors. theta energy: -190.768 Dist. restrs. and SS energy: 6.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1941.253823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.253823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.751686 (E_RNA) where: Base-Base interactions energy: -1340.059 where: short stacking energy: -548.738 Base-Backbone interact. energy: 2.335 local terms energy: -607.027409 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -118.931 flat angles C4'-P-C4' energy: -120.053 flat angles P-C4'-P energy: -79.398 tors. eta vs tors. theta energy: -171.382 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1841.486190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.486190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.544040 (E_RNA) where: Base-Base interactions energy: -1258.627 where: short stacking energy: -514.148 Base-Backbone interact. energy: -0.718 local terms energy: -585.199559 where: bonds (distance) C4'-P energy: -98.752 bonds (distance) P-C4' energy: -99.074 flat angles C4'-P-C4' energy: -128.770 flat angles P-C4'-P energy: -89.954 tors. eta vs tors. theta energy: -168.650 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1750.793040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.793040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.847517 (E_RNA) where: Base-Base interactions energy: -1177.371 where: short stacking energy: -516.030 Base-Backbone interact. energy: 0.059 local terms energy: -576.535575 where: bonds (distance) C4'-P energy: -91.541 bonds (distance) P-C4' energy: -112.948 flat angles C4'-P-C4' energy: -124.082 flat angles P-C4'-P energy: -82.963 tors. eta vs tors. theta energy: -165.002 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1673.510827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.510827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.317306 (E_RNA) where: Base-Base interactions energy: -1152.125 where: short stacking energy: -476.316 Base-Backbone interact. energy: 0.138 local terms energy: -529.330383 where: bonds (distance) C4'-P energy: -103.351 bonds (distance) P-C4' energy: -110.516 flat angles C4'-P-C4' energy: -110.317 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -130.861 Dist. restrs. and SS energy: 7.806 (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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1600.364841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.364841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.031029 (E_RNA) where: Base-Base interactions energy: -1077.077 where: short stacking energy: -434.426 Base-Backbone interact. energy: -2.580 local terms energy: -524.374221 where: bonds (distance) C4'-P energy: -83.759 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -125.064 flat angles P-C4'-P energy: -82.282 tors. eta vs tors. theta energy: -125.756 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: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1537.509428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.509428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.526663 (E_RNA) where: Base-Base interactions energy: -1057.329 where: short stacking energy: -427.855 Base-Backbone interact. energy: -0.847 local terms energy: -484.350793 where: bonds (distance) C4'-P energy: -89.870 bonds (distance) P-C4' energy: -94.724 flat angles C4'-P-C4' energy: -118.229 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -133.694 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2265.966342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.966342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.229172 (E_RNA) where: Base-Base interactions energy: -1585.256 where: short stacking energy: -642.449 Base-Backbone interact. energy: -1.122 local terms energy: -681.851713 where: bonds (distance) C4'-P energy: -130.137 bonds (distance) P-C4' energy: -113.194 flat angles C4'-P-C4' energy: -136.901 flat angles P-C4'-P energy: -96.735 tors. eta vs tors. theta energy: -204.885 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2191.797418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.797418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.375510 (E_RNA) where: Base-Base interactions energy: -1521.318 where: short stacking energy: -630.056 Base-Backbone interact. energy: -0.553 local terms energy: -673.504455 where: bonds (distance) C4'-P energy: -120.880 bonds (distance) P-C4' energy: -122.342 flat angles C4'-P-C4' energy: -139.654 flat angles P-C4'-P energy: -89.859 tors. eta vs tors. theta energy: -200.770 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2013.543879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.543879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.651900 (E_RNA) where: Base-Base interactions energy: -1378.821 where: short stacking energy: -600.033 Base-Backbone interact. energy: -0.536 local terms energy: -637.295187 where: bonds (distance) C4'-P energy: -113.566 bonds (distance) P-C4' energy: -113.434 flat angles C4'-P-C4' energy: -140.858 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -186.105 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: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2044.333711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.333711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.365495 (E_RNA) where: Base-Base interactions energy: -1396.068 where: short stacking energy: -579.237 Base-Backbone interact. energy: -1.447 local terms energy: -650.851382 where: bonds (distance) C4'-P energy: -122.939 bonds (distance) P-C4' energy: -117.755 flat angles C4'-P-C4' energy: -131.690 flat angles P-C4'-P energy: -98.480 tors. eta vs tors. theta energy: -179.987 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: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1943.377404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.377404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.428793 (E_RNA) where: Base-Base interactions energy: -1330.236 where: short stacking energy: -553.257 Base-Backbone interact. energy: 8.686 local terms energy: -624.878540 where: bonds (distance) C4'-P energy: -115.398 bonds (distance) P-C4' energy: -123.842 flat angles C4'-P-C4' energy: -127.792 flat angles P-C4'-P energy: -89.731 tors. eta vs tors. theta energy: -168.116 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1829.913186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.913186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.087483 (E_RNA) where: Base-Base interactions energy: -1244.727 where: short stacking energy: -513.308 Base-Backbone interact. energy: 2.241 local terms energy: -589.601508 where: bonds (distance) C4'-P energy: -117.289 bonds (distance) P-C4' energy: -111.383 flat angles C4'-P-C4' energy: -125.421 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -150.182 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1763.592398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.592398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.102549 (E_RNA) where: Base-Base interactions energy: -1192.151 where: short stacking energy: -484.327 Base-Backbone interact. energy: -4.487 local terms energy: -568.465171 where: bonds (distance) C4'-P energy: -104.244 bonds (distance) P-C4' energy: -114.714 flat angles C4'-P-C4' energy: -123.640 flat angles P-C4'-P energy: -84.821 tors. eta vs tors. theta energy: -141.046 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1667.814507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.814507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.884278 (E_RNA) where: Base-Base interactions energy: -1135.707 where: short stacking energy: -463.507 Base-Backbone interact. energy: -1.987 local terms energy: -533.190390 where: bonds (distance) C4'-P energy: -97.984 bonds (distance) P-C4' energy: -110.405 flat angles C4'-P-C4' energy: -112.522 flat angles P-C4'-P energy: -75.602 tors. eta vs tors. theta energy: -136.677 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: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1538.621035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.621035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.350979 (E_RNA) where: Base-Base interactions energy: -1050.376 where: short stacking energy: -414.730 Base-Backbone interact. energy: 1.064 local terms energy: -494.039046 where: bonds (distance) C4'-P energy: -93.808 bonds (distance) P-C4' energy: -100.636 flat angles C4'-P-C4' energy: -123.148 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -114.731 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1525.140639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.140639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.191665 (E_RNA) where: Base-Base interactions energy: -1039.002 where: short stacking energy: -428.987 Base-Backbone interact. energy: 0.115 local terms energy: -489.304666 where: bonds (distance) C4'-P energy: -86.985 bonds (distance) P-C4' energy: -86.038 flat angles C4'-P-C4' energy: -112.634 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -131.984 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2251.789132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.789132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.652444 (E_RNA) where: Base-Base interactions energy: -1562.329 where: short stacking energy: -627.011 Base-Backbone interact. energy: -0.456 local terms energy: -690.867989 where: bonds (distance) C4'-P energy: -123.918 bonds (distance) P-C4' energy: -114.475 flat angles C4'-P-C4' energy: -139.630 flat angles P-C4'-P energy: -106.114 tors. eta vs tors. theta energy: -206.732 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2227.921168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.921168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.117397 (E_RNA) where: Base-Base interactions energy: -1530.058 where: short stacking energy: -650.279 Base-Backbone interact. energy: -2.893 local terms energy: -697.165734 where: bonds (distance) C4'-P energy: -120.118 bonds (distance) P-C4' energy: -131.130 flat angles C4'-P-C4' energy: -145.456 flat angles P-C4'-P energy: -99.930 tors. eta vs tors. theta energy: -200.531 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: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2082.871132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.871132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.785956 (E_RNA) where: Base-Base interactions energy: -1420.510 where: short stacking energy: -603.470 Base-Backbone interact. energy: -1.853 local terms energy: -663.423200 where: bonds (distance) C4'-P energy: -128.536 bonds (distance) P-C4' energy: -113.844 flat angles C4'-P-C4' energy: -142.862 flat angles P-C4'-P energy: -94.916 tors. eta vs tors. theta energy: -183.265 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1982.894056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.894056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.568477 (E_RNA) where: Base-Base interactions energy: -1355.508 where: short stacking energy: -580.162 Base-Backbone interact. energy: -1.506 local terms energy: -629.554018 where: bonds (distance) C4'-P energy: -105.943 bonds (distance) P-C4' energy: -121.938 flat angles C4'-P-C4' energy: -121.673 flat angles P-C4'-P energy: -88.071 tors. eta vs tors. theta energy: -191.930 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1915.235693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.235693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.096389 (E_RNA) where: Base-Base interactions energy: -1299.855 where: short stacking energy: -550.718 Base-Backbone interact. energy: -2.200 local terms energy: -617.041125 where: bonds (distance) C4'-P energy: -114.511 bonds (distance) P-C4' energy: -113.567 flat angles C4'-P-C4' energy: -130.902 flat angles P-C4'-P energy: -97.192 tors. eta vs tors. theta energy: -160.869 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1860.288538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.288538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.913615 (E_RNA) where: Base-Base interactions energy: -1281.605 where: short stacking energy: -540.748 Base-Backbone interact. energy: -1.717 local terms energy: -578.591623 where: bonds (distance) C4'-P energy: -101.624 bonds (distance) P-C4' energy: -96.793 flat angles C4'-P-C4' energy: -121.244 flat angles P-C4'-P energy: -89.112 tors. eta vs tors. theta energy: -169.818 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1769.121834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.121834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.653207 (E_RNA) where: Base-Base interactions energy: -1235.903 where: short stacking energy: -502.817 Base-Backbone interact. energy: 0.879 local terms energy: -539.629774 where: bonds (distance) C4'-P energy: -94.796 bonds (distance) P-C4' energy: -106.261 flat angles C4'-P-C4' energy: -121.329 flat angles P-C4'-P energy: -73.335 tors. eta vs tors. theta energy: -143.909 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: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1688.875024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.875024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.569052 (E_RNA) where: Base-Base interactions energy: -1152.444 where: short stacking energy: -470.885 Base-Backbone interact. energy: -2.232 local terms energy: -536.893636 where: bonds (distance) C4'-P energy: -104.656 bonds (distance) P-C4' energy: -83.207 flat angles C4'-P-C4' energy: -115.779 flat angles P-C4'-P energy: -92.725 tors. eta vs tors. theta energy: -140.527 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1596.425877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.425877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.879083 (E_RNA) where: Base-Base interactions energy: -1098.961 where: short stacking energy: -449.356 Base-Backbone interact. energy: 6.941 local terms energy: -507.859203 where: bonds (distance) C4'-P energy: -96.580 bonds (distance) P-C4' energy: -117.387 flat angles C4'-P-C4' energy: -104.932 flat angles P-C4'-P energy: -68.531 tors. eta vs tors. theta energy: -120.429 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1494.590943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.590943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.326031 (E_RNA) where: Base-Base interactions energy: -1036.897 where: short stacking energy: -436.248 Base-Backbone interact. energy: 4.847 local terms energy: -466.275310 where: bonds (distance) C4'-P energy: -91.318 bonds (distance) P-C4' energy: -93.498 flat angles C4'-P-C4' energy: -106.863 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -133.474 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2232.233454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.233454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.573807 (E_RNA) where: Base-Base interactions energy: -1559.813 where: short stacking energy: -646.617 Base-Backbone interact. energy: -1.152 local terms energy: -672.608815 where: bonds (distance) C4'-P energy: -125.004 bonds (distance) P-C4' energy: -122.651 flat angles C4'-P-C4' energy: -136.529 flat angles P-C4'-P energy: -97.597 tors. eta vs tors. theta energy: -190.828 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2198.490555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.490555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.321094 (E_RNA) where: Base-Base interactions energy: -1518.576 where: short stacking energy: -627.399 Base-Backbone interact. energy: -3.142 local terms energy: -679.603302 where: bonds (distance) C4'-P energy: -115.091 bonds (distance) P-C4' energy: -130.350 flat angles C4'-P-C4' energy: -145.019 flat angles P-C4'-P energy: -90.836 tors. eta vs tors. theta energy: -198.307 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2073.117058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.117058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.208885 (E_RNA) where: Base-Base interactions energy: -1426.249 where: short stacking energy: -597.889 Base-Backbone interact. energy: -1.671 local terms energy: -648.288594 where: bonds (distance) C4'-P energy: -110.046 bonds (distance) P-C4' energy: -117.202 flat angles C4'-P-C4' energy: -135.228 flat angles P-C4'-P energy: -90.672 tors. eta vs tors. theta energy: -195.141 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1985.874284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.874284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.105724 (E_RNA) where: Base-Base interactions energy: -1356.014 where: short stacking energy: -564.260 Base-Backbone interact. energy: -0.404 local terms energy: -633.688399 where: bonds (distance) C4'-P energy: -110.851 bonds (distance) P-C4' energy: -120.532 flat angles C4'-P-C4' energy: -137.825 flat angles P-C4'-P energy: -87.658 tors. eta vs tors. theta energy: -176.823 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1949.100939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.100939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.954587 (E_RNA) where: Base-Base interactions energy: -1329.115 where: short stacking energy: -557.235 Base-Backbone interact. energy: -0.776 local terms energy: -622.063320 where: bonds (distance) C4'-P energy: -116.321 bonds (distance) P-C4' energy: -115.654 flat angles C4'-P-C4' energy: -128.100 flat angles P-C4'-P energy: -79.969 tors. eta vs tors. theta energy: -182.019 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1842.397172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.397172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.432671 (E_RNA) where: Base-Base interactions energy: -1266.935 where: short stacking energy: -533.987 Base-Backbone interact. energy: -0.450 local terms energy: -579.047753 where: bonds (distance) C4'-P energy: -110.152 bonds (distance) P-C4' energy: -105.981 flat angles C4'-P-C4' energy: -128.479 flat angles P-C4'-P energy: -76.359 tors. eta vs tors. theta energy: -158.076 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1740.470104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.470104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.547641 (E_RNA) where: Base-Base interactions energy: -1189.547 where: short stacking energy: -509.178 Base-Backbone interact. energy: -3.555 local terms energy: -555.445437 where: bonds (distance) C4'-P energy: -94.152 bonds (distance) P-C4' energy: -101.613 flat angles C4'-P-C4' energy: -120.377 flat angles P-C4'-P energy: -77.417 tors. eta vs tors. theta energy: -161.887 Dist. restrs. and SS energy: 8.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1689.727738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.727738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.662258 (E_RNA) where: Base-Base interactions energy: -1140.843 where: short stacking energy: -475.670 Base-Backbone interact. energy: -6.176 local terms energy: -545.642977 where: bonds (distance) C4'-P energy: -117.479 bonds (distance) P-C4' energy: -108.189 flat angles C4'-P-C4' energy: -117.709 flat angles P-C4'-P energy: -60.134 tors. eta vs tors. theta energy: -142.132 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1567.387961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.387961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.388840 (E_RNA) where: Base-Base interactions energy: -1063.280 where: short stacking energy: -424.064 Base-Backbone interact. energy: -0.655 local terms energy: -514.454071 where: bonds (distance) C4'-P energy: -123.643 bonds (distance) P-C4' energy: -98.575 flat angles C4'-P-C4' energy: -100.459 flat angles P-C4'-P energy: -71.717 tors. eta vs tors. theta energy: -120.061 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1497.368538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.368538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.938088 (E_RNA) where: Base-Base interactions energy: -1044.626 where: short stacking energy: -419.196 Base-Backbone interact. energy: -2.019 local terms energy: -454.292601 where: bonds (distance) C4'-P energy: -76.188 bonds (distance) P-C4' energy: -106.581 flat angles C4'-P-C4' energy: -96.317 flat angles P-C4'-P energy: -61.221 tors. eta vs tors. theta energy: -113.985 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2253.345413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.345413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.458392 (E_RNA) where: Base-Base interactions energy: -1569.533 where: short stacking energy: -630.096 Base-Backbone interact. energy: -2.614 local terms energy: -684.311773 where: bonds (distance) C4'-P energy: -123.906 bonds (distance) P-C4' energy: -121.061 flat angles C4'-P-C4' energy: -138.760 flat angles P-C4'-P energy: -104.293 tors. eta vs tors. theta energy: -196.291 Dist. restrs. and SS energy: 3.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2179.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.764087 (E_RNA) where: Base-Base interactions energy: -1503.754 where: short stacking energy: -614.974 Base-Backbone interact. energy: 3.747 local terms energy: -680.757453 where: bonds (distance) C4'-P energy: -111.011 bonds (distance) P-C4' energy: -126.489 flat angles C4'-P-C4' energy: -147.446 flat angles P-C4'-P energy: -105.275 tors. eta vs tors. theta energy: -190.536 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2098.282320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.282320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.675146 (E_RNA) where: Base-Base interactions energy: -1447.888 where: short stacking energy: -608.256 Base-Backbone interact. energy: -2.179 local terms energy: -650.608853 where: bonds (distance) C4'-P energy: -107.734 bonds (distance) P-C4' energy: -110.329 flat angles C4'-P-C4' energy: -141.956 flat angles P-C4'-P energy: -92.390 tors. eta vs tors. theta energy: -198.199 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2037.049173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.049173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.977676 (E_RNA) where: Base-Base interactions energy: -1424.616 where: short stacking energy: -580.259 Base-Backbone interact. energy: -2.422 local terms energy: -611.938974 where: bonds (distance) C4'-P energy: -115.105 bonds (distance) P-C4' energy: -109.021 flat angles C4'-P-C4' energy: -126.798 flat angles P-C4'-P energy: -79.952 tors. eta vs tors. theta energy: -181.064 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: 242 Temperature: 1.100000 Total energy: -1943.121988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.121988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.487856 (E_RNA) where: Base-Base interactions energy: -1340.453 where: short stacking energy: -558.128 Base-Backbone interact. energy: -3.555 local terms energy: -602.480194 where: bonds (distance) C4'-P energy: -100.843 bonds (distance) P-C4' energy: -108.488 flat angles C4'-P-C4' energy: -136.810 flat angles P-C4'-P energy: -74.928 tors. eta vs tors. theta energy: -181.411 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1875.859616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.859616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.804617 (E_RNA) where: Base-Base interactions energy: -1289.843 where: short stacking energy: -536.185 Base-Backbone interact. energy: -2.011 local terms energy: -587.950808 where: bonds (distance) C4'-P energy: -96.530 bonds (distance) P-C4' energy: -106.663 flat angles C4'-P-C4' energy: -124.308 flat angles P-C4'-P energy: -92.049 tors. eta vs tors. theta energy: -168.401 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: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1797.846622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.846622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.469412 (E_RNA) where: Base-Base interactions energy: -1239.166 where: short stacking energy: -530.947 Base-Backbone interact. energy: -0.371 local terms energy: -561.932795 where: bonds (distance) C4'-P energy: -108.820 bonds (distance) P-C4' energy: -98.691 flat angles C4'-P-C4' energy: -122.212 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -163.567 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1644.551142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.551142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.271131 (E_RNA) where: Base-Base interactions energy: -1125.941 where: short stacking energy: -468.145 Base-Backbone interact. energy: -2.095 local terms energy: -521.234285 where: bonds (distance) C4'-P energy: -107.950 bonds (distance) P-C4' energy: -103.390 flat angles C4'-P-C4' energy: -109.280 flat angles P-C4'-P energy: -66.999 tors. eta vs tors. theta energy: -133.615 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1570.103209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.103209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.186791 (E_RNA) where: Base-Base interactions energy: -1093.095 where: short stacking energy: -462.016 Base-Backbone interact. energy: -0.680 local terms energy: -484.411992 where: bonds (distance) C4'-P energy: -98.359 bonds (distance) P-C4' energy: -73.829 flat angles C4'-P-C4' energy: -112.292 flat angles P-C4'-P energy: -63.173 tors. eta vs tors. theta energy: -136.759 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1546.848486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.848486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.646945 (E_RNA) where: Base-Base interactions energy: -1070.466 where: short stacking energy: -439.672 Base-Backbone interact. energy: -0.795 local terms energy: -479.385910 where: bonds (distance) C4'-P energy: -86.640 bonds (distance) P-C4' energy: -95.520 flat angles C4'-P-C4' energy: -107.324 flat angles P-C4'-P energy: -71.642 tors. eta vs tors. theta energy: -118.259 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2254.103945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.103945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.509815 (E_RNA) where: Base-Base interactions energy: -1570.234 where: short stacking energy: -643.825 Base-Backbone interact. energy: -2.381 local terms energy: -682.895420 where: bonds (distance) C4'-P energy: -130.508 bonds (distance) P-C4' energy: -116.114 flat angles C4'-P-C4' energy: -139.692 flat angles P-C4'-P energy: -91.124 tors. eta vs tors. theta energy: -205.457 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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2202.830435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.830435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.694684 (E_RNA) where: Base-Base interactions energy: -1524.955 where: short stacking energy: -602.072 Base-Backbone interact. energy: 0.207 local terms energy: -679.946526 where: bonds (distance) C4'-P energy: -131.014 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -140.071 flat angles P-C4'-P energy: -95.377 tors. eta vs tors. theta energy: -194.362 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2064.877289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.877289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.394932 (E_RNA) where: Base-Base interactions energy: -1400.345 where: short stacking energy: -582.420 Base-Backbone interact. energy: -5.937 local terms energy: -664.112653 where: bonds (distance) C4'-P energy: -138.765 bonds (distance) P-C4' energy: -113.201 flat angles C4'-P-C4' energy: -131.679 flat angles P-C4'-P energy: -89.120 tors. eta vs tors. theta energy: -191.347 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1977.188079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.188079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.722206 (E_RNA) where: Base-Base interactions energy: -1350.068 where: short stacking energy: -569.287 Base-Backbone interact. energy: -0.150 local terms energy: -629.504172 where: bonds (distance) C4'-P energy: -115.016 bonds (distance) P-C4' energy: -122.164 flat angles C4'-P-C4' energy: -139.430 flat angles P-C4'-P energy: -79.046 tors. eta vs tors. theta energy: -173.848 Dist. restrs. and SS energy: 2.534 (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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1971.348598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.348598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.129918 (E_RNA) where: Base-Base interactions energy: -1362.423 where: short stacking energy: -561.341 Base-Backbone interact. energy: -1.791 local terms energy: -609.916412 where: bonds (distance) C4'-P energy: -112.390 bonds (distance) P-C4' energy: -112.313 flat angles C4'-P-C4' energy: -120.396 flat angles P-C4'-P energy: -88.573 tors. eta vs tors. theta energy: -176.245 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1904.458372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.458372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.379558 (E_RNA) where: Base-Base interactions energy: -1322.910 where: short stacking energy: -573.485 Base-Backbone interact. energy: -3.186 local terms energy: -581.283074 where: bonds (distance) C4'-P energy: -102.350 bonds (distance) P-C4' energy: -108.879 flat angles C4'-P-C4' energy: -113.450 flat angles P-C4'-P energy: -81.580 tors. eta vs tors. theta energy: -175.025 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: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1717.228614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.228614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.890075 (E_RNA) where: Base-Base interactions energy: -1168.894 where: short stacking energy: -476.596 Base-Backbone interact. energy: -2.229 local terms energy: -548.767698 where: bonds (distance) C4'-P energy: -99.478 bonds (distance) P-C4' energy: -114.418 flat angles C4'-P-C4' energy: -101.507 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -148.483 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: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1673.646974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.646974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.704621 (E_RNA) where: Base-Base interactions energy: -1141.984 where: short stacking energy: -488.377 Base-Backbone interact. energy: -2.424 local terms energy: -536.296102 where: bonds (distance) C4'-P energy: -102.304 bonds (distance) P-C4' energy: -105.031 flat angles C4'-P-C4' energy: -112.851 flat angles P-C4'-P energy: -61.702 tors. eta vs tors. theta energy: -154.408 Dist. restrs. and SS energy: 7.058 (S_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: 243 Temperature: 1.300000 Total energy: -1592.854087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.854087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.886812 (E_RNA) where: Base-Base interactions energy: -1078.765 where: short stacking energy: -448.313 Base-Backbone interact. energy: -3.518 local terms energy: -515.603769 where: bonds (distance) C4'-P energy: -96.230 bonds (distance) P-C4' energy: -100.008 flat angles C4'-P-C4' energy: -125.020 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -130.568 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1490.405147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.405147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.737325 (E_RNA) where: Base-Base interactions energy: -1024.185 where: short stacking energy: -433.321 Base-Backbone interact. energy: -1.215 local terms energy: -471.337332 where: bonds (distance) C4'-P energy: -94.608 bonds (distance) P-C4' energy: -88.146 flat angles C4'-P-C4' energy: -91.238 flat angles P-C4'-P energy: -68.684 tors. eta vs tors. theta energy: -128.662 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2239.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.999897 (E_RNA) where: Base-Base interactions energy: -1546.965 where: short stacking energy: -649.800 Base-Backbone interact. energy: -1.721 local terms energy: -693.314163 where: bonds (distance) C4'-P energy: -123.177 bonds (distance) P-C4' energy: -118.977 flat angles C4'-P-C4' energy: -148.216 flat angles P-C4'-P energy: -98.841 tors. eta vs tors. theta energy: -204.103 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: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2196.141923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.141923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.756660 (E_RNA) where: Base-Base interactions energy: -1516.416 where: short stacking energy: -618.790 Base-Backbone interact. energy: -2.581 local terms energy: -678.759970 where: bonds (distance) C4'-P energy: -128.834 bonds (distance) P-C4' energy: -113.275 flat angles C4'-P-C4' energy: -137.772 flat angles P-C4'-P energy: -95.659 tors. eta vs tors. theta energy: -203.220 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2104.102658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.102658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.966821 (E_RNA) where: Base-Base interactions energy: -1451.684 where: short stacking energy: -601.781 Base-Backbone interact. energy: -3.375 local terms energy: -652.907914 where: bonds (distance) C4'-P energy: -108.125 bonds (distance) P-C4' energy: -121.498 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -97.354 tors. eta vs tors. theta energy: -198.084 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1988.956363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.956363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.135604 (E_RNA) where: Base-Base interactions energy: -1354.185 where: short stacking energy: -577.296 Base-Backbone interact. energy: 0.650 local terms energy: -638.600921 where: bonds (distance) C4'-P energy: -97.778 bonds (distance) P-C4' energy: -121.446 flat angles C4'-P-C4' energy: -139.731 flat angles P-C4'-P energy: -107.798 tors. eta vs tors. theta energy: -171.848 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1887.697367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.697367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.758617 (E_RNA) where: Base-Base interactions energy: -1313.929 where: short stacking energy: -556.030 Base-Backbone interact. energy: -2.060 local terms energy: -577.769489 where: bonds (distance) C4'-P energy: -94.685 bonds (distance) P-C4' energy: -106.518 flat angles C4'-P-C4' energy: -126.664 flat angles P-C4'-P energy: -79.744 tors. eta vs tors. theta energy: -170.158 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1881.422837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.422837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.762735 (E_RNA) where: Base-Base interactions energy: -1268.192 where: short stacking energy: -511.095 Base-Backbone interact. energy: -2.834 local terms energy: -614.735923 where: bonds (distance) C4'-P energy: -115.039 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -117.737 flat angles P-C4'-P energy: -85.957 tors. eta vs tors. theta energy: -164.776 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1768.621060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.621060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.342268 (E_RNA) where: Base-Base interactions energy: -1200.756 where: short stacking energy: -512.338 Base-Backbone interact. energy: 3.004 local terms energy: -573.589658 where: bonds (distance) C4'-P energy: -103.586 bonds (distance) P-C4' energy: -110.087 flat angles C4'-P-C4' energy: -120.723 flat angles P-C4'-P energy: -86.371 tors. eta vs tors. theta energy: -152.822 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1686.974560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.974560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.439907 (E_RNA) where: Base-Base interactions energy: -1159.971 where: short stacking energy: -480.228 Base-Backbone interact. energy: -0.632 local terms energy: -531.836908 where: bonds (distance) C4'-P energy: -91.877 bonds (distance) P-C4' energy: -98.580 flat angles C4'-P-C4' energy: -117.976 flat angles P-C4'-P energy: -72.561 tors. eta vs tors. theta energy: -150.844 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1591.877291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.877291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.783868 (E_RNA) where: Base-Base interactions energy: -1076.610 where: short stacking energy: -452.839 Base-Backbone interact. energy: 0.705 local terms energy: -522.879569 where: bonds (distance) C4'-P energy: -120.991 bonds (distance) P-C4' energy: -97.077 flat angles C4'-P-C4' energy: -117.645 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -130.090 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1516.690531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.690531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.225888 (E_RNA) where: Base-Base interactions energy: -1061.334 where: short stacking energy: -434.148 Base-Backbone interact. energy: 0.724 local terms energy: -461.616021 where: bonds (distance) C4'-P energy: -83.383 bonds (distance) P-C4' energy: -97.711 flat angles C4'-P-C4' energy: -107.686 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -113.744 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2233.460238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.460238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.346064 (E_RNA) where: Base-Base interactions energy: -1544.028 where: short stacking energy: -627.057 Base-Backbone interact. energy: -1.160 local terms energy: -691.158378 where: bonds (distance) C4'-P energy: -122.207 bonds (distance) P-C4' energy: -122.826 flat angles C4'-P-C4' energy: -145.318 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -203.243 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: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2190.197477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.197477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.147534 (E_RNA) where: Base-Base interactions energy: -1517.351 where: short stacking energy: -618.282 Base-Backbone interact. energy: -2.589 local terms energy: -673.207527 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -119.406 flat angles C4'-P-C4' energy: -141.373 flat angles P-C4'-P energy: -87.653 tors. eta vs tors. theta energy: -198.500 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2091.704563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.704563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.938839 (E_RNA) where: Base-Base interactions energy: -1430.415 where: short stacking energy: -582.763 Base-Backbone interact. energy: 1.095 local terms energy: -665.619325 where: bonds (distance) C4'-P energy: -103.379 bonds (distance) P-C4' energy: -132.962 flat angles C4'-P-C4' energy: -138.866 flat angles P-C4'-P energy: -97.216 tors. eta vs tors. theta energy: -193.196 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2014.047205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.047205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.535000 (E_RNA) where: Base-Base interactions energy: -1372.274 where: short stacking energy: -572.865 Base-Backbone interact. energy: -2.672 local terms energy: -641.589416 where: bonds (distance) C4'-P energy: -117.496 bonds (distance) P-C4' energy: -119.575 flat angles C4'-P-C4' energy: -140.360 flat angles P-C4'-P energy: -81.134 tors. eta vs tors. theta energy: -183.025 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1874.212841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.212841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.843989 (E_RNA) where: Base-Base interactions energy: -1280.910 where: short stacking energy: -531.726 Base-Backbone interact. energy: -0.113 local terms energy: -596.821522 where: bonds (distance) C4'-P energy: -111.812 bonds (distance) P-C4' energy: -118.157 flat angles C4'-P-C4' energy: -129.149 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -161.920 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1906.491400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.491400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.051342 (E_RNA) where: Base-Base interactions energy: -1310.264 where: short stacking energy: -537.223 Base-Backbone interact. energy: 0.445 local terms energy: -599.232117 where: bonds (distance) C4'-P energy: -108.825 bonds (distance) P-C4' energy: -87.198 flat angles C4'-P-C4' energy: -127.819 flat angles P-C4'-P energy: -95.339 tors. eta vs tors. theta energy: -180.052 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1737.005174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.005174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.303202 (E_RNA) where: Base-Base interactions energy: -1185.159 where: short stacking energy: -499.167 Base-Backbone interact. energy: -1.492 local terms energy: -551.652579 where: bonds (distance) C4'-P energy: -84.259 bonds (distance) P-C4' energy: -101.962 flat angles C4'-P-C4' energy: -111.402 flat angles P-C4'-P energy: -94.148 tors. eta vs tors. theta energy: -159.882 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1717.313914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.313914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.226774 (E_RNA) where: Base-Base interactions energy: -1176.117 where: short stacking energy: -496.215 Base-Backbone interact. energy: 0.730 local terms energy: -545.840722 where: bonds (distance) C4'-P energy: -90.773 bonds (distance) P-C4' energy: -109.356 flat angles C4'-P-C4' energy: -111.796 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -159.444 Dist. restrs. and SS energy: 3.913 (S_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: 245 Temperature: 1.300000 Total energy: -1625.363830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.363830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.897473 (E_RNA) where: Base-Base interactions energy: -1098.581 where: short stacking energy: -462.041 Base-Backbone interact. energy: 0.769 local terms energy: -531.086284 where: bonds (distance) C4'-P energy: -102.262 bonds (distance) P-C4' energy: -103.953 flat angles C4'-P-C4' energy: -127.616 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -139.150 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1530.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.914914 (E_RNA) where: Base-Base interactions energy: -1048.950 where: short stacking energy: -433.778 Base-Backbone interact. energy: -0.970 local terms energy: -485.995567 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -109.768 flat angles C4'-P-C4' energy: -122.300 flat angles P-C4'-P energy: -68.819 tors. eta vs tors. theta energy: -116.967 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2256.693610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.693610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.489574 (E_RNA) where: Base-Base interactions energy: -1561.953 where: short stacking energy: -655.565 Base-Backbone interact. energy: -1.059 local terms energy: -695.477925 where: bonds (distance) C4'-P energy: -118.077 bonds (distance) P-C4' energy: -130.017 flat angles C4'-P-C4' energy: -138.716 flat angles P-C4'-P energy: -99.261 tors. eta vs tors. theta energy: -209.407 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: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2204.172193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.172193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.151230 (E_RNA) where: Base-Base interactions energy: -1542.910 where: short stacking energy: -618.863 Base-Backbone interact. energy: 3.685 local terms energy: -667.926587 where: bonds (distance) C4'-P energy: -123.327 bonds (distance) P-C4' energy: -124.102 flat angles C4'-P-C4' energy: -140.087 flat angles P-C4'-P energy: -90.372 tors. eta vs tors. theta energy: -190.039 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: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2130.110755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.110755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.045516 (E_RNA) where: Base-Base interactions energy: -1488.343 where: short stacking energy: -598.899 Base-Backbone interact. energy: 2.910 local terms energy: -648.612342 where: bonds (distance) C4'-P energy: -105.677 bonds (distance) P-C4' energy: -124.917 flat angles C4'-P-C4' energy: -132.268 flat angles P-C4'-P energy: -86.247 tors. eta vs tors. theta energy: -199.503 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: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1977.894502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.894502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.646019 (E_RNA) where: Base-Base interactions energy: -1357.679 where: short stacking energy: -546.545 Base-Backbone interact. energy: -1.013 local terms energy: -623.953803 where: bonds (distance) C4'-P energy: -121.339 bonds (distance) P-C4' energy: -112.688 flat angles C4'-P-C4' energy: -132.471 flat angles P-C4'-P energy: -91.910 tors. eta vs tors. theta energy: -165.545 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1929.706005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.706005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.295579 (E_RNA) where: Base-Base interactions energy: -1316.611 where: short stacking energy: -556.942 Base-Backbone interact. energy: -3.149 local terms energy: -613.535787 where: bonds (distance) C4'-P energy: -122.354 bonds (distance) P-C4' energy: -102.855 flat angles C4'-P-C4' energy: -120.350 flat angles P-C4'-P energy: -87.385 tors. eta vs tors. theta energy: -180.593 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1867.829451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.829451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.529711 (E_RNA) where: Base-Base interactions energy: -1304.039 where: short stacking energy: -542.451 Base-Backbone interact. energy: -1.356 local terms energy: -566.134507 where: bonds (distance) C4'-P energy: -97.889 bonds (distance) P-C4' energy: -95.250 flat angles C4'-P-C4' energy: -110.354 flat angles P-C4'-P energy: -92.465 tors. eta vs tors. theta energy: -170.176 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1758.536264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.536264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.615620 (E_RNA) where: Base-Base interactions energy: -1223.776 where: short stacking energy: -524.075 Base-Backbone interact. energy: 1.124 local terms energy: -537.963448 where: bonds (distance) C4'-P energy: -105.290 bonds (distance) P-C4' energy: -101.157 flat angles C4'-P-C4' energy: -110.548 flat angles P-C4'-P energy: -68.769 tors. eta vs tors. theta energy: -152.199 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1751.694996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.694996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.696607 (E_RNA) where: Base-Base interactions energy: -1206.663 where: short stacking energy: -478.063 Base-Backbone interact. energy: 1.390 local terms energy: -548.423642 where: bonds (distance) C4'-P energy: -111.775 bonds (distance) P-C4' energy: -97.537 flat angles C4'-P-C4' energy: -117.032 flat angles P-C4'-P energy: -83.705 tors. eta vs tors. theta energy: -138.374 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1578.884419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.884419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.956459 (E_RNA) where: Base-Base interactions energy: -1115.349 where: short stacking energy: -476.382 Base-Backbone interact. energy: 3.563 local terms energy: -473.170943 where: bonds (distance) C4'-P energy: -85.850 bonds (distance) P-C4' energy: -82.279 flat angles C4'-P-C4' energy: -103.544 flat angles P-C4'-P energy: -68.548 tors. eta vs tors. theta energy: -132.951 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1486.273711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.273711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.981506 (E_RNA) where: Base-Base interactions energy: -1012.700 where: short stacking energy: -425.169 Base-Backbone interact. energy: 2.155 local terms energy: -482.436814 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -97.573 flat angles C4'-P-C4' energy: -104.002 flat angles P-C4'-P energy: -73.059 tors. eta vs tors. theta energy: -128.636 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2271.109223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.109223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.079235 (E_RNA) where: Base-Base interactions energy: -1603.139 where: short stacking energy: -648.038 Base-Backbone interact. energy: -2.578 local terms energy: -667.362143 where: bonds (distance) C4'-P energy: -114.673 bonds (distance) P-C4' energy: -113.043 flat angles C4'-P-C4' energy: -132.361 flat angles P-C4'-P energy: -103.026 tors. eta vs tors. theta energy: -204.259 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: 247 Temperature: 0.950000 Total energy: -2197.439890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.413730 (E_RNA) where: Base-Base interactions energy: -1538.308 where: short stacking energy: -629.598 Base-Backbone interact. energy: -4.846 local terms energy: -659.259230 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -123.709 flat angles C4'-P-C4' energy: -138.269 flat angles P-C4'-P energy: -84.831 tors. eta vs tors. theta energy: -190.631 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2116.912861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.912861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.281099 (E_RNA) where: Base-Base interactions energy: -1475.825 where: short stacking energy: -600.709 Base-Backbone interact. energy: -1.627 local terms energy: -642.829396 where: bonds (distance) C4'-P energy: -107.172 bonds (distance) P-C4' energy: -113.303 flat angles C4'-P-C4' energy: -138.935 flat angles P-C4'-P energy: -92.392 tors. eta vs tors. theta energy: -191.027 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1964.604209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.604209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.760140 (E_RNA) where: Base-Base interactions energy: -1343.262 where: short stacking energy: -543.862 Base-Backbone interact. energy: -3.490 local terms energy: -620.008189 where: bonds (distance) C4'-P energy: -128.689 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -131.945 flat angles P-C4'-P energy: -73.267 tors. eta vs tors. theta energy: -171.070 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1928.568634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.730729 (E_RNA) where: Base-Base interactions energy: -1303.206 where: short stacking energy: -579.371 Base-Backbone interact. energy: -3.672 local terms energy: -623.853400 where: bonds (distance) C4'-P energy: -112.432 bonds (distance) P-C4' energy: -117.729 flat angles C4'-P-C4' energy: -131.543 flat angles P-C4'-P energy: -90.657 tors. eta vs tors. theta energy: -171.492 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1860.349417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.349417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.183902 (E_RNA) where: Base-Base interactions energy: -1271.802 where: short stacking energy: -531.619 Base-Backbone interact. energy: -2.290 local terms energy: -589.091859 where: bonds (distance) C4'-P energy: -111.846 bonds (distance) P-C4' energy: -114.085 flat angles C4'-P-C4' energy: -112.978 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -161.937 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: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1713.537521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.537521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.214459 (E_RNA) where: Base-Base interactions energy: -1194.234 where: short stacking energy: -504.456 Base-Backbone interact. energy: -0.547 local terms energy: -523.433914 where: bonds (distance) C4'-P energy: -96.817 bonds (distance) P-C4' energy: -94.050 flat angles C4'-P-C4' energy: -111.157 flat angles P-C4'-P energy: -74.498 tors. eta vs tors. theta energy: -146.911 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1634.233295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.233295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.828582 (E_RNA) where: Base-Base interactions energy: -1115.380 where: short stacking energy: -468.744 Base-Backbone interact. energy: -1.527 local terms energy: -520.921607 where: bonds (distance) C4'-P energy: -110.247 bonds (distance) P-C4' energy: -93.594 flat angles C4'-P-C4' energy: -109.415 flat angles P-C4'-P energy: -69.696 tors. eta vs tors. theta energy: -137.969 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1633.365013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.365013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.586245 (E_RNA) where: Base-Base interactions energy: -1112.800 where: short stacking energy: -463.853 Base-Backbone interact. energy: 0.283 local terms energy: -527.069957 where: bonds (distance) C4'-P energy: -110.914 bonds (distance) P-C4' energy: -90.268 flat angles C4'-P-C4' energy: -115.118 flat angles P-C4'-P energy: -62.997 tors. eta vs tors. theta energy: -147.773 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1507.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.795670 (E_RNA) where: Base-Base interactions energy: -1053.740 where: short stacking energy: -421.987 Base-Backbone interact. energy: -2.511 local terms energy: -453.543890 where: bonds (distance) C4'-P energy: -80.343 bonds (distance) P-C4' energy: -78.830 flat angles C4'-P-C4' energy: -99.768 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -130.292 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: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2264.019887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.019887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.654638 (E_RNA) where: Base-Base interactions energy: -1575.990 where: short stacking energy: -651.454 Base-Backbone interact. energy: -1.750 local terms energy: -688.914740 where: bonds (distance) C4'-P energy: -116.872 bonds (distance) P-C4' energy: -129.254 flat angles C4'-P-C4' energy: -145.345 flat angles P-C4'-P energy: -92.606 tors. eta vs tors. theta energy: -204.838 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2198.873311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.873311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.054907 (E_RNA) where: Base-Base interactions energy: -1520.948 where: short stacking energy: -632.431 Base-Backbone interact. energy: 0.028 local terms energy: -680.135494 where: bonds (distance) C4'-P energy: -119.939 bonds (distance) P-C4' energy: -120.615 flat angles C4'-P-C4' energy: -153.942 flat angles P-C4'-P energy: -88.628 tors. eta vs tors. theta energy: -197.012 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2098.049180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.049180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.733252 (E_RNA) where: Base-Base interactions energy: -1458.017 where: short stacking energy: -598.985 Base-Backbone interact. energy: -1.164 local terms energy: -643.552069 where: bonds (distance) C4'-P energy: -104.272 bonds (distance) P-C4' energy: -123.097 flat angles C4'-P-C4' energy: -141.106 flat angles P-C4'-P energy: -93.732 tors. eta vs tors. theta energy: -181.345 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1976.456005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.456005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.115552 (E_RNA) where: Base-Base interactions energy: -1337.529 where: short stacking energy: -557.527 Base-Backbone interact. energy: 0.590 local terms energy: -642.176882 where: bonds (distance) C4'-P energy: -109.885 bonds (distance) P-C4' energy: -108.031 flat angles C4'-P-C4' energy: -141.180 flat angles P-C4'-P energy: -106.747 tors. eta vs tors. theta energy: -176.333 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1931.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.580578 (E_RNA) where: Base-Base interactions energy: -1321.034 where: short stacking energy: -538.193 Base-Backbone interact. energy: -4.410 local terms energy: -609.137244 where: bonds (distance) C4'-P energy: -107.832 bonds (distance) P-C4' energy: -120.030 flat angles C4'-P-C4' energy: -123.120 flat angles P-C4'-P energy: -80.694 tors. eta vs tors. theta energy: -177.461 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: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1841.491542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.491542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.214282 (E_RNA) where: Base-Base interactions energy: -1252.086 where: short stacking energy: -529.351 Base-Backbone interact. energy: -3.906 local terms energy: -588.222421 where: bonds (distance) C4'-P energy: -103.043 bonds (distance) P-C4' energy: -108.742 flat angles C4'-P-C4' energy: -127.614 flat angles P-C4'-P energy: -79.323 tors. eta vs tors. theta energy: -169.500 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: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1736.224122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.224122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.315832 (E_RNA) where: Base-Base interactions energy: -1171.315 where: short stacking energy: -479.051 Base-Backbone interact. energy: 1.615 local terms energy: -569.615232 where: bonds (distance) C4'-P energy: -93.974 bonds (distance) P-C4' energy: -111.181 flat angles C4'-P-C4' energy: -121.175 flat angles P-C4'-P energy: -82.562 tors. eta vs tors. theta energy: -160.723 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: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1664.323940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.323940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.080414 (E_RNA) where: Base-Base interactions energy: -1119.325 where: short stacking energy: -454.332 Base-Backbone interact. energy: -3.560 local terms energy: -543.195467 where: bonds (distance) C4'-P energy: -94.617 bonds (distance) P-C4' energy: -88.506 flat angles C4'-P-C4' energy: -121.527 flat angles P-C4'-P energy: -89.695 tors. eta vs tors. theta energy: -148.851 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1539.555733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.555733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.005018 (E_RNA) where: Base-Base interactions energy: -1049.884 where: short stacking energy: -441.664 Base-Backbone interact. energy: -0.383 local terms energy: -495.737848 where: bonds (distance) C4'-P energy: -103.313 bonds (distance) P-C4' energy: -91.622 flat angles C4'-P-C4' energy: -111.718 flat angles P-C4'-P energy: -76.242 tors. eta vs tors. theta energy: -112.842 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1604.209054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.209054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.695452 (E_RNA) where: Base-Base interactions energy: -1111.540 where: short stacking energy: -455.819 Base-Backbone interact. energy: -1.844 local terms energy: -494.311450 where: bonds (distance) C4'-P energy: -65.674 bonds (distance) P-C4' energy: -93.510 flat angles C4'-P-C4' energy: -111.923 flat angles P-C4'-P energy: -81.677 tors. eta vs tors. theta energy: -141.528 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2249.729994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.729994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.323260 (E_RNA) where: Base-Base interactions energy: -1534.830 where: short stacking energy: -650.245 Base-Backbone interact. energy: -0.415 local terms energy: -716.077964 where: bonds (distance) C4'-P energy: -122.385 bonds (distance) P-C4' energy: -132.582 flat angles C4'-P-C4' energy: -149.080 flat angles P-C4'-P energy: -100.162 tors. eta vs tors. theta energy: -211.869 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2172.205529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.205529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.146772 (E_RNA) where: Base-Base interactions energy: -1522.806 where: short stacking energy: -598.548 Base-Backbone interact. energy: -2.219 local terms energy: -649.121370 where: bonds (distance) C4'-P energy: -107.192 bonds (distance) P-C4' energy: -116.802 flat angles C4'-P-C4' energy: -131.875 flat angles P-C4'-P energy: -101.707 tors. eta vs tors. theta energy: -191.546 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2079.939023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.939023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.883060 (E_RNA) where: Base-Base interactions energy: -1446.717 where: short stacking energy: -596.435 Base-Backbone interact. energy: -0.945 local terms energy: -636.220631 where: bonds (distance) C4'-P energy: -112.519 bonds (distance) P-C4' energy: -108.021 flat angles C4'-P-C4' energy: -139.212 flat angles P-C4'-P energy: -90.766 tors. eta vs tors. theta energy: -185.703 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1943.952722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.952722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.039364 (E_RNA) where: Base-Base interactions energy: -1327.342 where: short stacking energy: -559.433 Base-Backbone interact. energy: -2.774 local terms energy: -617.923487 where: bonds (distance) C4'-P energy: -113.177 bonds (distance) P-C4' energy: -118.966 flat angles C4'-P-C4' energy: -126.831 flat angles P-C4'-P energy: -97.164 tors. eta vs tors. theta energy: -161.786 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1971.098768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.098768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.519425 (E_RNA) where: Base-Base interactions energy: -1387.555 where: short stacking energy: -558.905 Base-Backbone interact. energy: 2.227 local terms energy: -587.191454 where: bonds (distance) C4'-P energy: -94.527 bonds (distance) P-C4' energy: -107.023 flat angles C4'-P-C4' energy: -124.145 flat angles P-C4'-P energy: -84.657 tors. eta vs tors. theta energy: -176.839 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1915.351758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.351758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.219300 (E_RNA) where: Base-Base interactions energy: -1313.959 where: short stacking energy: -550.216 Base-Backbone interact. energy: -2.182 local terms energy: -604.078116 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -107.293 flat angles C4'-P-C4' energy: -131.710 flat angles P-C4'-P energy: -81.948 tors. eta vs tors. theta energy: -176.027 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: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1730.824658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.824658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.459579 (E_RNA) where: Base-Base interactions energy: -1184.925 where: short stacking energy: -489.218 Base-Backbone interact. energy: -0.576 local terms energy: -547.959316 where: bonds (distance) C4'-P energy: -104.582 bonds (distance) P-C4' energy: -116.467 flat angles C4'-P-C4' energy: -109.095 flat angles P-C4'-P energy: -68.735 tors. eta vs tors. theta energy: -149.081 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1654.531231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.531231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.724298 (E_RNA) where: Base-Base interactions energy: -1124.266 where: short stacking energy: -462.291 Base-Backbone interact. energy: -1.641 local terms energy: -533.817953 where: bonds (distance) C4'-P energy: -103.402 bonds (distance) P-C4' energy: -117.246 flat angles C4'-P-C4' energy: -108.519 flat angles P-C4'-P energy: -68.875 tors. eta vs tors. theta energy: -135.776 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1548.017710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.017710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.571322 (E_RNA) where: Base-Base interactions energy: -1062.375 where: short stacking energy: -423.624 Base-Backbone interact. energy: -0.690 local terms energy: -490.505886 where: bonds (distance) C4'-P energy: -75.185 bonds (distance) P-C4' energy: -117.287 flat angles C4'-P-C4' energy: -106.297 flat angles P-C4'-P energy: -65.928 tors. eta vs tors. theta energy: -125.809 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1573.528133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.528133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.291462 (E_RNA) where: Base-Base interactions energy: -1065.748 where: short stacking energy: -429.624 Base-Backbone interact. energy: -5.338 local terms energy: -506.205736 where: bonds (distance) C4'-P energy: -95.362 bonds (distance) P-C4' energy: -97.290 flat angles C4'-P-C4' energy: -118.150 flat angles P-C4'-P energy: -64.969 tors. eta vs tors. theta energy: -130.434 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2236.474296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.474296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.964094 (E_RNA) where: Base-Base interactions energy: -1549.932 where: short stacking energy: -649.019 Base-Backbone interact. energy: 0.513 local terms energy: -688.544689 where: bonds (distance) C4'-P energy: -120.044 bonds (distance) P-C4' energy: -128.725 flat angles C4'-P-C4' energy: -134.731 flat angles P-C4'-P energy: -102.129 tors. eta vs tors. theta energy: -202.916 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2201.098226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.098226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.423961 (E_RNA) where: Base-Base interactions energy: -1523.929 where: short stacking energy: -620.414 Base-Backbone interact. energy: -1.216 local terms energy: -678.278827 where: bonds (distance) C4'-P energy: -104.322 bonds (distance) P-C4' energy: -133.399 flat angles C4'-P-C4' energy: -142.663 flat angles P-C4'-P energy: -103.892 tors. eta vs tors. theta energy: -194.003 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2075.182405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.182405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.408416 (E_RNA) where: Base-Base interactions energy: -1405.420 where: short stacking energy: -581.575 Base-Backbone interact. energy: -2.603 local terms energy: -672.384925 where: bonds (distance) C4'-P energy: -130.036 bonds (distance) P-C4' energy: -122.996 flat angles C4'-P-C4' energy: -132.232 flat angles P-C4'-P energy: -105.364 tors. eta vs tors. theta energy: -181.758 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: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1949.971645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.971645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.754083 (E_RNA) where: Base-Base interactions energy: -1320.456 where: short stacking energy: -569.581 Base-Backbone interact. energy: -0.865 local terms energy: -630.433250 where: bonds (distance) C4'-P energy: -122.419 bonds (distance) P-C4' energy: -112.293 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -100.733 tors. eta vs tors. theta energy: -171.140 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1966.305224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.305224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.864786 (E_RNA) where: Base-Base interactions energy: -1322.143 where: short stacking energy: -534.969 Base-Backbone interact. energy: -3.717 local terms energy: -642.005239 where: bonds (distance) C4'-P energy: -110.552 bonds (distance) P-C4' energy: -127.561 flat angles C4'-P-C4' energy: -128.022 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -184.974 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1856.833472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.078438 (E_RNA) where: Base-Base interactions energy: -1278.037 where: short stacking energy: -532.387 Base-Backbone interact. energy: -1.219 local terms energy: -580.822143 where: bonds (distance) C4'-P energy: -104.459 bonds (distance) P-C4' energy: -99.271 flat angles C4'-P-C4' energy: -127.519 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -172.241 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1701.757397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.757397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.319831 (E_RNA) where: Base-Base interactions energy: -1144.284 where: short stacking energy: -478.373 Base-Backbone interact. energy: 0.047 local terms energy: -560.083084 where: bonds (distance) C4'-P energy: -104.681 bonds (distance) P-C4' energy: -106.544 flat angles C4'-P-C4' energy: -114.235 flat angles P-C4'-P energy: -82.770 tors. eta vs tors. theta energy: -151.854 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1652.579673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.579673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.461064 (E_RNA) where: Base-Base interactions energy: -1135.037 where: short stacking energy: -466.160 Base-Backbone interact. energy: -0.706 local terms energy: -522.718035 where: bonds (distance) C4'-P energy: -109.879 bonds (distance) P-C4' energy: -92.179 flat angles C4'-P-C4' energy: -118.361 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -133.036 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1581.941721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.941721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.220563 (E_RNA) where: Base-Base interactions energy: -1080.050 where: short stacking energy: -442.988 Base-Backbone interact. energy: -1.910 local terms energy: -506.260400 where: bonds (distance) C4'-P energy: -88.250 bonds (distance) P-C4' energy: -97.360 flat angles C4'-P-C4' energy: -125.014 flat angles P-C4'-P energy: -77.103 tors. eta vs tors. theta energy: -118.533 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1508.676310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.676310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.672945 (E_RNA) where: Base-Base interactions energy: -1034.514 where: short stacking energy: -415.420 Base-Backbone interact. energy: -1.716 local terms energy: -483.442970 where: bonds (distance) C4'-P energy: -95.401 bonds (distance) P-C4' energy: -102.099 flat angles C4'-P-C4' energy: -105.785 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -130.860 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2275.636226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.636226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.070703 (E_RNA) where: Base-Base interactions energy: -1585.012 where: short stacking energy: -655.029 Base-Backbone interact. energy: -3.019 local terms energy: -689.038998 where: bonds (distance) C4'-P energy: -116.985 bonds (distance) P-C4' energy: -115.730 flat angles C4'-P-C4' energy: -144.066 flat angles P-C4'-P energy: -99.201 tors. eta vs tors. theta energy: -213.058 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: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2211.966975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.966975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.640016 (E_RNA) where: Base-Base interactions energy: -1564.806 where: short stacking energy: -621.722 Base-Backbone interact. energy: -4.281 local terms energy: -647.553143 where: bonds (distance) C4'-P energy: -112.358 bonds (distance) P-C4' energy: -123.562 flat angles C4'-P-C4' energy: -132.153 flat angles P-C4'-P energy: -85.581 tors. eta vs tors. theta energy: -193.899 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2068.840875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.840875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.591779 (E_RNA) where: Base-Base interactions energy: -1442.639 where: short stacking energy: -610.583 Base-Backbone interact. energy: -1.889 local terms energy: -628.063356 where: bonds (distance) C4'-P energy: -96.964 bonds (distance) P-C4' energy: -115.628 flat angles C4'-P-C4' energy: -139.689 flat angles P-C4'-P energy: -81.134 tors. eta vs tors. theta energy: -194.648 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: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1950.557766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.557766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.119651 (E_RNA) where: Base-Base interactions energy: -1346.138 where: short stacking energy: -569.684 Base-Backbone interact. energy: 0.780 local terms energy: -607.761973 where: bonds (distance) C4'-P energy: -97.661 bonds (distance) P-C4' energy: -104.184 flat angles C4'-P-C4' energy: -138.727 flat angles P-C4'-P energy: -91.944 tors. eta vs tors. theta energy: -175.245 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1938.724300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.724300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.830764 (E_RNA) where: Base-Base interactions energy: -1329.981 where: short stacking energy: -566.045 Base-Backbone interact. energy: -3.447 local terms energy: -608.402931 where: bonds (distance) C4'-P energy: -93.788 bonds (distance) P-C4' energy: -107.084 flat angles C4'-P-C4' energy: -137.060 flat angles P-C4'-P energy: -92.129 tors. eta vs tors. theta energy: -178.341 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: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1869.447499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.447499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.567101 (E_RNA) where: Base-Base interactions energy: -1275.338 where: short stacking energy: -538.630 Base-Backbone interact. energy: -1.706 local terms energy: -597.523901 where: bonds (distance) C4'-P energy: -100.719 bonds (distance) P-C4' energy: -99.723 flat angles C4'-P-C4' energy: -133.423 flat angles P-C4'-P energy: -97.932 tors. eta vs tors. theta energy: -165.726 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1739.792222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.792222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.729517 (E_RNA) where: Base-Base interactions energy: -1176.721 where: short stacking energy: -494.359 Base-Backbone interact. energy: 4.346 local terms energy: -572.353777 where: bonds (distance) C4'-P energy: -116.625 bonds (distance) P-C4' energy: -106.027 flat angles C4'-P-C4' energy: -118.934 flat angles P-C4'-P energy: -78.960 tors. eta vs tors. theta energy: -151.808 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: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1634.140574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.140574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.157504 (E_RNA) where: Base-Base interactions energy: -1090.724 where: short stacking energy: -459.510 Base-Backbone interact. energy: -0.569 local terms energy: -548.864540 where: bonds (distance) C4'-P energy: -102.913 bonds (distance) P-C4' energy: -110.309 flat angles C4'-P-C4' energy: -126.055 flat angles P-C4'-P energy: -80.265 tors. eta vs tors. theta energy: -129.324 Dist. restrs. and SS energy: 6.017 (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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1629.912510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.396652 (E_RNA) where: Base-Base interactions energy: -1130.144 where: short stacking energy: -464.103 Base-Backbone interact. energy: -3.054 local terms energy: -501.198823 where: bonds (distance) C4'-P energy: -92.405 bonds (distance) P-C4' energy: -94.604 flat angles C4'-P-C4' energy: -108.476 flat angles P-C4'-P energy: -62.767 tors. eta vs tors. theta energy: -142.947 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1500.549632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.549632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.853398 (E_RNA) where: Base-Base interactions energy: -1034.275 where: short stacking energy: -427.008 Base-Backbone interact. energy: -1.789 local terms energy: -471.789822 where: bonds (distance) C4'-P energy: -73.153 bonds (distance) P-C4' energy: -90.205 flat angles C4'-P-C4' energy: -103.870 flat angles P-C4'-P energy: -73.184 tors. eta vs tors. theta energy: -131.376 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2256.300432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.300432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.892007 (E_RNA) where: Base-Base interactions energy: -1587.452 where: short stacking energy: -658.477 Base-Backbone interact. energy: -0.366 local terms energy: -672.073746 where: bonds (distance) C4'-P energy: -110.189 bonds (distance) P-C4' energy: -128.359 flat angles C4'-P-C4' energy: -143.336 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -200.786 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2209.858682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.858682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.328399 (E_RNA) where: Base-Base interactions energy: -1538.109 where: short stacking energy: -630.611 Base-Backbone interact. energy: -0.083 local terms energy: -674.136914 where: bonds (distance) C4'-P energy: -110.762 bonds (distance) P-C4' energy: -126.450 flat angles C4'-P-C4' energy: -141.524 flat angles P-C4'-P energy: -94.361 tors. eta vs tors. theta energy: -201.040 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2070.656300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.656300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.413821 (E_RNA) where: Base-Base interactions energy: -1422.812 where: short stacking energy: -581.903 Base-Backbone interact. energy: -1.163 local terms energy: -650.439594 where: bonds (distance) C4'-P energy: -108.293 bonds (distance) P-C4' energy: -120.043 flat angles C4'-P-C4' energy: -142.069 flat angles P-C4'-P energy: -99.957 tors. eta vs tors. theta energy: -180.078 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: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1948.922283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.922283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.675221 (E_RNA) where: Base-Base interactions energy: -1351.618 where: short stacking energy: -542.263 Base-Backbone interact. energy: -0.273 local terms energy: -599.783934 where: bonds (distance) C4'-P energy: -104.973 bonds (distance) P-C4' energy: -114.049 flat angles C4'-P-C4' energy: -132.216 flat angles P-C4'-P energy: -87.965 tors. eta vs tors. theta energy: -160.581 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1903.594349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.594349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.172303 (E_RNA) where: Base-Base interactions energy: -1288.076 where: short stacking energy: -535.510 Base-Backbone interact. energy: 1.643 local terms energy: -619.738924 where: bonds (distance) C4'-P energy: -108.624 bonds (distance) P-C4' energy: -116.319 flat angles C4'-P-C4' energy: -132.266 flat angles P-C4'-P energy: -86.244 tors. eta vs tors. theta energy: -176.287 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1860.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.775149 (E_RNA) where: Base-Base interactions energy: -1271.795 where: short stacking energy: -543.544 Base-Backbone interact. energy: -1.306 local terms energy: -589.674312 where: bonds (distance) C4'-P energy: -111.197 bonds (distance) P-C4' energy: -110.305 flat angles C4'-P-C4' energy: -115.882 flat angles P-C4'-P energy: -78.115 tors. eta vs tors. theta energy: -174.174 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1706.837165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.837165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.612959 (E_RNA) where: Base-Base interactions energy: -1200.851 where: short stacking energy: -491.343 Base-Backbone interact. energy: -4.032 local terms energy: -510.729541 where: bonds (distance) C4'-P energy: -95.434 bonds (distance) P-C4' energy: -92.610 flat angles C4'-P-C4' energy: -118.603 flat angles P-C4'-P energy: -56.980 tors. eta vs tors. theta energy: -147.102 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1679.148369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.148369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.184636 (E_RNA) where: Base-Base interactions energy: -1166.421 where: short stacking energy: -497.392 Base-Backbone interact. energy: -0.914 local terms energy: -514.850231 where: bonds (distance) C4'-P energy: -71.010 bonds (distance) P-C4' energy: -110.466 flat angles C4'-P-C4' energy: -126.037 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -148.115 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1588.712644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.712644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.769420 (E_RNA) where: Base-Base interactions energy: -1079.756 where: short stacking energy: -452.718 Base-Backbone interact. energy: -4.026 local terms energy: -509.987481 where: bonds (distance) C4'-P energy: -102.769 bonds (distance) P-C4' energy: -97.419 flat angles C4'-P-C4' energy: -118.624 flat angles P-C4'-P energy: -71.866 tors. eta vs tors. theta energy: -119.310 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1498.318546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.318546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.770758 (E_RNA) where: Base-Base interactions energy: -1062.210 where: short stacking energy: -429.930 Base-Backbone interact. energy: 1.009 local terms energy: -442.569950 where: bonds (distance) C4'-P energy: -88.461 bonds (distance) P-C4' energy: -85.921 flat angles C4'-P-C4' energy: -106.789 flat angles P-C4'-P energy: -50.488 tors. eta vs tors. theta energy: -110.912 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2262.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.021165 (E_RNA) where: Base-Base interactions energy: -1551.726 where: short stacking energy: -614.111 Base-Backbone interact. energy: -3.012 local terms energy: -710.283553 where: bonds (distance) C4'-P energy: -118.069 bonds (distance) P-C4' energy: -127.546 flat angles C4'-P-C4' energy: -153.694 flat angles P-C4'-P energy: -103.882 tors. eta vs tors. theta energy: -207.092 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2208.082219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.082219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.622405 (E_RNA) where: Base-Base interactions energy: -1518.962 where: short stacking energy: -629.560 Base-Backbone interact. energy: -4.272 local terms energy: -686.388337 where: bonds (distance) C4'-P energy: -122.213 bonds (distance) P-C4' energy: -112.594 flat angles C4'-P-C4' energy: -150.989 flat angles P-C4'-P energy: -99.122 tors. eta vs tors. theta energy: -201.471 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: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2088.822282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.822282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.785475 (E_RNA) where: Base-Base interactions energy: -1442.484 where: short stacking energy: -598.405 Base-Backbone interact. energy: -2.712 local terms energy: -646.589411 where: bonds (distance) C4'-P energy: -111.757 bonds (distance) P-C4' energy: -119.447 flat angles C4'-P-C4' energy: -141.641 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -184.046 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: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1957.497049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.497049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.978658 (E_RNA) where: Base-Base interactions energy: -1341.193 where: short stacking energy: -583.620 Base-Backbone interact. energy: -0.240 local terms energy: -618.545529 where: bonds (distance) C4'-P energy: -106.859 bonds (distance) P-C4' energy: -109.598 flat angles C4'-P-C4' energy: -135.747 flat angles P-C4'-P energy: -81.766 tors. eta vs tors. theta energy: -184.575 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1922.971857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.971857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.337903 (E_RNA) where: Base-Base interactions energy: -1320.819 where: short stacking energy: -553.002 Base-Backbone interact. energy: -2.112 local terms energy: -603.405937 where: bonds (distance) C4'-P energy: -90.240 bonds (distance) P-C4' energy: -118.307 flat angles C4'-P-C4' energy: -130.631 flat angles P-C4'-P energy: -79.330 tors. eta vs tors. theta energy: -184.898 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1831.705874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.705874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.791055 (E_RNA) where: Base-Base interactions energy: -1253.852 where: short stacking energy: -520.098 Base-Backbone interact. energy: -1.137 local terms energy: -579.802187 where: bonds (distance) C4'-P energy: -101.687 bonds (distance) P-C4' energy: -101.502 flat angles C4'-P-C4' energy: -128.904 flat angles P-C4'-P energy: -82.118 tors. eta vs tors. theta energy: -165.590 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1765.382274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.382274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.640147 (E_RNA) where: Base-Base interactions energy: -1210.697 where: short stacking energy: -478.874 Base-Backbone interact. energy: -0.297 local terms energy: -556.645584 where: bonds (distance) C4'-P energy: -101.858 bonds (distance) P-C4' energy: -115.461 flat angles C4'-P-C4' energy: -114.236 flat angles P-C4'-P energy: -81.099 tors. eta vs tors. theta energy: -143.991 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1651.630626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.630626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.214775 (E_RNA) where: Base-Base interactions energy: -1099.332 where: short stacking energy: -446.372 Base-Backbone interact. energy: -1.295 local terms energy: -555.588090 where: bonds (distance) C4'-P energy: -107.499 bonds (distance) P-C4' energy: -117.297 flat angles C4'-P-C4' energy: -122.750 flat angles P-C4'-P energy: -79.133 tors. eta vs tors. theta energy: -128.909 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1578.047828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.047828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.758205 (E_RNA) where: Base-Base interactions energy: -1066.061 where: short stacking energy: -462.667 Base-Backbone interact. energy: 0.051 local terms energy: -517.747864 where: bonds (distance) C4'-P energy: -98.432 bonds (distance) P-C4' energy: -97.273 flat angles C4'-P-C4' energy: -116.533 flat angles P-C4'-P energy: -69.667 tors. eta vs tors. theta energy: -135.843 Dist. restrs. and SS energy: 5.710 (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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1510.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.260933 (E_RNA) where: Base-Base interactions energy: -1026.294 where: short stacking energy: -433.450 Base-Backbone interact. energy: 2.054 local terms energy: -495.021007 where: bonds (distance) C4'-P energy: -114.988 bonds (distance) P-C4' energy: -91.280 flat angles C4'-P-C4' energy: -106.632 flat angles P-C4'-P energy: -56.501 tors. eta vs tors. theta energy: -125.620 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2246.914253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.914253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.029145 (E_RNA) where: Base-Base interactions energy: -1547.055 where: short stacking energy: -636.410 Base-Backbone interact. energy: -1.122 local terms energy: -700.852014 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -128.357 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -97.929 tors. eta vs tors. theta energy: -196.194 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2208.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.396408 (E_RNA) where: Base-Base interactions energy: -1557.971 where: short stacking energy: -634.045 Base-Backbone interact. energy: 1.723 local terms energy: -655.149186 where: bonds (distance) C4'-P energy: -113.213 bonds (distance) P-C4' energy: -114.875 flat angles C4'-P-C4' energy: -137.907 flat angles P-C4'-P energy: -98.734 tors. eta vs tors. theta energy: -190.420 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2082.279986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.279986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.454879 (E_RNA) where: Base-Base interactions energy: -1417.142 where: short stacking energy: -591.592 Base-Backbone interact. energy: -1.096 local terms energy: -667.217337 where: bonds (distance) C4'-P energy: -121.520 bonds (distance) P-C4' energy: -126.772 flat angles C4'-P-C4' energy: -136.335 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -193.209 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2005.350212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.350212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.670685 (E_RNA) where: Base-Base interactions energy: -1370.318 where: short stacking energy: -580.452 Base-Backbone interact. energy: -2.921 local terms energy: -634.431902 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -110.434 flat angles C4'-P-C4' energy: -124.731 flat angles P-C4'-P energy: -94.176 tors. eta vs tors. theta energy: -183.824 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1913.958356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.958356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.917262 (E_RNA) where: Base-Base interactions energy: -1299.283 where: short stacking energy: -524.485 Base-Backbone interact. energy: -2.222 local terms energy: -616.412136 where: bonds (distance) C4'-P energy: -104.674 bonds (distance) P-C4' energy: -123.422 flat angles C4'-P-C4' energy: -129.791 flat angles P-C4'-P energy: -82.041 tors. eta vs tors. theta energy: -176.485 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1833.178001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.178001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.822511 (E_RNA) where: Base-Base interactions energy: -1261.257 where: short stacking energy: -526.950 Base-Backbone interact. energy: -2.695 local terms energy: -572.870813 where: bonds (distance) C4'-P energy: -82.633 bonds (distance) P-C4' energy: -116.787 flat angles C4'-P-C4' energy: -132.733 flat angles P-C4'-P energy: -84.796 tors. eta vs tors. theta energy: -155.922 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1739.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.361576 (E_RNA) where: Base-Base interactions energy: -1189.108 where: short stacking energy: -501.916 Base-Backbone interact. energy: -2.216 local terms energy: -552.037437 where: bonds (distance) C4'-P energy: -96.780 bonds (distance) P-C4' energy: -101.718 flat angles C4'-P-C4' energy: -135.641 flat angles P-C4'-P energy: -65.595 tors. eta vs tors. theta energy: -152.303 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: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1664.546026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.546026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.975790 (E_RNA) where: Base-Base interactions energy: -1147.517 where: short stacking energy: -459.570 Base-Backbone interact. energy: -2.026 local terms energy: -517.432914 where: bonds (distance) C4'-P energy: -95.148 bonds (distance) P-C4' energy: -102.097 flat angles C4'-P-C4' energy: -109.354 flat angles P-C4'-P energy: -86.341 tors. eta vs tors. theta energy: -124.493 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: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1605.536021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.536021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.461695 (E_RNA) where: Base-Base interactions energy: -1102.266 where: short stacking energy: -468.473 Base-Backbone interact. energy: 4.286 local terms energy: -511.482179 where: bonds (distance) C4'-P energy: -97.123 bonds (distance) P-C4' energy: -99.151 flat angles C4'-P-C4' energy: -113.585 flat angles P-C4'-P energy: -64.916 tors. eta vs tors. theta energy: -136.707 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1558.989121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.989121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.601338 (E_RNA) where: Base-Base interactions energy: -1075.096 where: short stacking energy: -452.143 Base-Backbone interact. energy: -3.248 local terms energy: -487.256964 where: bonds (distance) C4'-P energy: -98.401 bonds (distance) P-C4' energy: -101.162 flat angles C4'-P-C4' energy: -111.416 flat angles P-C4'-P energy: -53.546 tors. eta vs tors. theta energy: -122.731 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2223.421592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.421592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.358135 (E_RNA) where: Base-Base interactions energy: -1529.768 where: short stacking energy: -630.563 Base-Backbone interact. energy: -0.420 local terms energy: -696.170338 where: bonds (distance) C4'-P energy: -123.363 bonds (distance) P-C4' energy: -129.631 flat angles C4'-P-C4' energy: -147.721 flat angles P-C4'-P energy: -92.650 tors. eta vs tors. theta energy: -202.806 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2197.245845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.245845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.733784 (E_RNA) where: Base-Base interactions energy: -1525.616 where: short stacking energy: -624.688 Base-Backbone interact. energy: -1.274 local terms energy: -672.844372 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -122.354 flat angles C4'-P-C4' energy: -130.920 flat angles P-C4'-P energy: -98.614 tors. eta vs tors. theta energy: -202.685 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2089.030983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.030983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.331999 (E_RNA) where: Base-Base interactions energy: -1434.500 where: short stacking energy: -590.512 Base-Backbone interact. energy: -1.078 local terms energy: -655.753797 where: bonds (distance) C4'-P energy: -105.657 bonds (distance) P-C4' energy: -124.032 flat angles C4'-P-C4' energy: -134.759 flat angles P-C4'-P energy: -95.134 tors. eta vs tors. theta energy: -196.172 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: 4, replica: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2023.657943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.657943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.671156 (E_RNA) where: Base-Base interactions energy: -1382.167 where: short stacking energy: -589.777 Base-Backbone interact. energy: -3.919 local terms energy: -640.585348 where: bonds (distance) C4'-P energy: -105.275 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -135.108 flat angles P-C4'-P energy: -91.673 tors. eta vs tors. theta energy: -196.210 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: 255 Temperature: 1.100000 Total energy: -1957.859085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.859085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.604223 (E_RNA) where: Base-Base interactions energy: -1350.195 where: short stacking energy: -559.091 Base-Backbone interact. energy: -0.369 local terms energy: -610.040406 where: bonds (distance) C4'-P energy: -114.059 bonds (distance) P-C4' energy: -109.718 flat angles C4'-P-C4' energy: -122.233 flat angles P-C4'-P energy: -90.268 tors. eta vs tors. theta energy: -173.763 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1860.316365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.316365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.767591 (E_RNA) where: Base-Base interactions energy: -1259.325 where: short stacking energy: -531.824 Base-Backbone interact. energy: -3.591 local terms energy: -600.851614 where: bonds (distance) C4'-P energy: -101.945 bonds (distance) P-C4' energy: -119.303 flat angles C4'-P-C4' energy: -132.308 flat angles P-C4'-P energy: -73.193 tors. eta vs tors. theta energy: -174.102 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: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1757.122322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.122322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.967131 (E_RNA) where: Base-Base interactions energy: -1217.867 where: short stacking energy: -501.331 Base-Backbone interact. energy: -4.582 local terms energy: -537.517719 where: bonds (distance) C4'-P energy: -98.465 bonds (distance) P-C4' energy: -95.287 flat angles C4'-P-C4' energy: -127.729 flat angles P-C4'-P energy: -74.451 tors. eta vs tors. theta energy: -141.586 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1610.651654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.651654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.006111 (E_RNA) where: Base-Base interactions energy: -1072.042 where: short stacking energy: -443.570 Base-Backbone interact. energy: -1.641 local terms energy: -539.323325 where: bonds (distance) C4'-P energy: -111.503 bonds (distance) P-C4' energy: -122.876 flat angles C4'-P-C4' energy: -116.126 flat angles P-C4'-P energy: -67.708 tors. eta vs tors. theta energy: -121.110 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1637.257676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.257676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.043524 (E_RNA) where: Base-Base interactions energy: -1127.783 where: short stacking energy: -481.611 Base-Backbone interact. energy: -3.403 local terms energy: -508.857050 where: bonds (distance) C4'-P energy: -93.463 bonds (distance) P-C4' energy: -105.121 flat angles C4'-P-C4' energy: -111.226 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -147.094 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1517.381004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.381004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.456859 (E_RNA) where: Base-Base interactions energy: -1034.362 where: short stacking energy: -423.629 Base-Backbone interact. energy: -1.598 local terms energy: -484.496776 where: bonds (distance) C4'-P energy: -86.036 bonds (distance) P-C4' energy: -98.147 flat angles C4'-P-C4' energy: -98.865 flat angles P-C4'-P energy: -75.548 tors. eta vs tors. theta energy: -125.901 Dist. restrs. and SS energy: 3.076 (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: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2247.624457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.624457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.485346 (E_RNA) where: Base-Base interactions energy: -1562.515 where: short stacking energy: -633.957 Base-Backbone interact. energy: -1.790 local terms energy: -684.179829 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -104.976 flat angles C4'-P-C4' energy: -142.953 flat angles P-C4'-P energy: -102.303 tors. eta vs tors. theta energy: -207.586 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2200.990706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.990706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.794611 (E_RNA) where: Base-Base interactions energy: -1531.461 where: short stacking energy: -626.211 Base-Backbone interact. energy: 6.290 local terms energy: -678.623779 where: bonds (distance) C4'-P energy: -123.568 bonds (distance) P-C4' energy: -124.577 flat angles C4'-P-C4' energy: -142.989 flat angles P-C4'-P energy: -89.659 tors. eta vs tors. theta energy: -197.830 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: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2083.165293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.383274 (E_RNA) where: Base-Base interactions energy: -1407.108 where: short stacking energy: -594.193 Base-Backbone interact. energy: -2.487 local terms energy: -676.787910 where: bonds (distance) C4'-P energy: -121.854 bonds (distance) P-C4' energy: -136.306 flat angles C4'-P-C4' energy: -141.286 flat angles P-C4'-P energy: -85.417 tors. eta vs tors. theta energy: -191.925 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2028.782715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.782715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.560122 (E_RNA) where: Base-Base interactions energy: -1410.598 where: short stacking energy: -615.095 Base-Backbone interact. energy: -3.105 local terms energy: -618.857281 where: bonds (distance) C4'-P energy: -112.126 bonds (distance) P-C4' energy: -112.099 flat angles C4'-P-C4' energy: -120.899 flat angles P-C4'-P energy: -88.095 tors. eta vs tors. theta energy: -185.639 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1960.302246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.302246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.877618 (E_RNA) where: Base-Base interactions energy: -1352.557 where: short stacking energy: -558.538 Base-Backbone interact. energy: -3.456 local terms energy: -608.864336 where: bonds (distance) C4'-P energy: -99.522 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -135.250 flat angles P-C4'-P energy: -90.307 tors. eta vs tors. theta energy: -183.026 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1839.624200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.624200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.248424 (E_RNA) where: Base-Base interactions energy: -1242.772 where: short stacking energy: -513.154 Base-Backbone interact. energy: -1.183 local terms energy: -597.293093 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -116.187 flat angles C4'-P-C4' energy: -135.811 flat angles P-C4'-P energy: -80.091 tors. eta vs tors. theta energy: -155.726 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1776.496913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.496913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.922830 (E_RNA) where: Base-Base interactions energy: -1192.821 where: short stacking energy: -474.750 Base-Backbone interact. energy: -0.585 local terms energy: -586.516714 where: bonds (distance) C4'-P energy: -112.520 bonds (distance) P-C4' energy: -118.454 flat angles C4'-P-C4' energy: -126.727 flat angles P-C4'-P energy: -82.762 tors. eta vs tors. theta energy: -146.055 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1637.355062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.355062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.007689 (E_RNA) where: Base-Base interactions energy: -1137.869 where: short stacking energy: -475.112 Base-Backbone interact. energy: -0.323 local terms energy: -501.815142 where: bonds (distance) C4'-P energy: -97.435 bonds (distance) P-C4' energy: -112.477 flat angles C4'-P-C4' energy: -119.262 flat angles P-C4'-P energy: -47.562 tors. eta vs tors. theta energy: -125.079 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1552.972442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.972442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.116837 (E_RNA) where: Base-Base interactions energy: -1053.939 where: short stacking energy: -423.738 Base-Backbone interact. energy: 2.016 local terms energy: -504.194030 where: bonds (distance) C4'-P energy: -98.077 bonds (distance) P-C4' energy: -99.030 flat angles C4'-P-C4' energy: -113.752 flat angles P-C4'-P energy: -72.005 tors. eta vs tors. theta energy: -121.330 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1492.112687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.112687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.947456 (E_RNA) where: Base-Base interactions energy: -1040.903 where: short stacking energy: -431.912 Base-Backbone interact. energy: -1.478 local terms energy: -451.565966 where: bonds (distance) C4'-P energy: -93.555 bonds (distance) P-C4' energy: -97.836 flat angles C4'-P-C4' energy: -103.682 flat angles P-C4'-P energy: -42.986 tors. eta vs tors. theta energy: -113.506 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2237.660042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.660042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.653672 (E_RNA) where: Base-Base interactions energy: -1558.854 where: short stacking energy: -636.315 Base-Backbone interact. energy: -1.470 local terms energy: -680.329248 where: bonds (distance) C4'-P energy: -132.224 bonds (distance) P-C4' energy: -114.722 flat angles C4'-P-C4' energy: -135.168 flat angles P-C4'-P energy: -96.568 tors. eta vs tors. theta energy: -201.647 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2180.503199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.503199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.686037 (E_RNA) where: Base-Base interactions energy: -1503.175 where: short stacking energy: -626.299 Base-Backbone interact. energy: -4.241 local terms energy: -676.269524 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -132.459 flat angles C4'-P-C4' energy: -148.711 flat angles P-C4'-P energy: -90.922 tors. eta vs tors. theta energy: -195.148 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2081.928803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.928803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.094434 (E_RNA) where: Base-Base interactions energy: -1426.975 where: short stacking energy: -597.808 Base-Backbone interact. energy: -3.337 local terms energy: -654.781830 where: bonds (distance) C4'-P energy: -103.540 bonds (distance) P-C4' energy: -133.198 flat angles C4'-P-C4' energy: -135.986 flat angles P-C4'-P energy: -93.536 tors. eta vs tors. theta energy: -188.522 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2025.183940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.183940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.104443 (E_RNA) where: Base-Base interactions energy: -1389.746 where: short stacking energy: -573.714 Base-Backbone interact. energy: -0.338 local terms energy: -639.021199 where: bonds (distance) C4'-P energy: -92.236 bonds (distance) P-C4' energy: -134.014 flat angles C4'-P-C4' energy: -126.927 flat angles P-C4'-P energy: -94.409 tors. eta vs tors. theta energy: -191.436 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1918.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.260290 (E_RNA) where: Base-Base interactions energy: -1320.218 where: short stacking energy: -538.759 Base-Backbone interact. energy: -2.133 local terms energy: -597.909346 where: bonds (distance) C4'-P energy: -98.912 bonds (distance) P-C4' energy: -119.686 flat angles C4'-P-C4' energy: -122.405 flat angles P-C4'-P energy: -88.871 tors. eta vs tors. theta energy: -168.035 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: 257 Temperature: 1.150000 Total energy: -1870.799198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.799198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.133581 (E_RNA) where: Base-Base interactions energy: -1295.901 where: short stacking energy: -551.318 Base-Backbone interact. energy: -1.169 local terms energy: -577.063954 where: bonds (distance) C4'-P energy: -98.332 bonds (distance) P-C4' energy: -104.167 flat angles C4'-P-C4' energy: -128.969 flat angles P-C4'-P energy: -81.874 tors. eta vs tors. theta energy: -163.722 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1836.933824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.933824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.462450 (E_RNA) where: Base-Base interactions energy: -1261.692 where: short stacking energy: -530.051 Base-Backbone interact. energy: 2.135 local terms energy: -578.906334 where: bonds (distance) C4'-P energy: -106.012 bonds (distance) P-C4' energy: -105.412 flat angles C4'-P-C4' energy: -123.809 flat angles P-C4'-P energy: -74.515 tors. eta vs tors. theta energy: -169.157 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1641.386270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.386270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.718023 (E_RNA) where: Base-Base interactions energy: -1117.316 where: short stacking energy: -449.642 Base-Backbone interact. energy: 0.552 local terms energy: -526.954315 where: bonds (distance) C4'-P energy: -88.479 bonds (distance) P-C4' energy: -114.817 flat angles C4'-P-C4' energy: -107.062 flat angles P-C4'-P energy: -75.788 tors. eta vs tors. theta energy: -140.808 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: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1579.436070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.436070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.960640 (E_RNA) where: Base-Base interactions energy: -1070.274 where: short stacking energy: -431.916 Base-Backbone interact. energy: -1.275 local terms energy: -511.411717 where: bonds (distance) C4'-P energy: -99.420 bonds (distance) P-C4' energy: -89.189 flat angles C4'-P-C4' energy: -121.962 flat angles P-C4'-P energy: -72.219 tors. eta vs tors. theta energy: -128.622 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1411.580890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.580890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.715921 (E_RNA) where: Base-Base interactions energy: -968.103 where: short stacking energy: -389.613 Base-Backbone interact. energy: 0.418 local terms energy: -460.031686 where: bonds (distance) C4'-P energy: -84.687 bonds (distance) P-C4' energy: -96.638 flat angles C4'-P-C4' energy: -107.256 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -109.490 Dist. restrs. and SS energy: 16.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2233.650460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.650460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.020600 (E_RNA) where: Base-Base interactions energy: -1546.710 where: short stacking energy: -640.361 Base-Backbone interact. energy: 0.777 local terms energy: -689.087917 where: bonds (distance) C4'-P energy: -124.022 bonds (distance) P-C4' energy: -125.137 flat angles C4'-P-C4' energy: -135.007 flat angles P-C4'-P energy: -99.779 tors. eta vs tors. theta energy: -205.143 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2199.750798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.750798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.293170 (E_RNA) where: Base-Base interactions energy: -1547.029 where: short stacking energy: -632.502 Base-Backbone interact. energy: -4.420 local terms energy: -649.844058 where: bonds (distance) C4'-P energy: -119.371 bonds (distance) P-C4' energy: -105.318 flat angles C4'-P-C4' energy: -141.782 flat angles P-C4'-P energy: -93.677 tors. eta vs tors. theta energy: -189.698 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2077.605449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.605449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.772973 (E_RNA) where: Base-Base interactions energy: -1448.991 where: short stacking energy: -597.505 Base-Backbone interact. energy: 4.099 local terms energy: -634.881449 where: bonds (distance) C4'-P energy: -117.545 bonds (distance) P-C4' energy: -113.015 flat angles C4'-P-C4' energy: -139.495 flat angles P-C4'-P energy: -87.436 tors. eta vs tors. theta energy: -177.391 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1997.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.409368 (E_RNA) where: Base-Base interactions energy: -1408.192 where: short stacking energy: -568.662 Base-Backbone interact. energy: -1.562 local terms energy: -593.655679 where: bonds (distance) C4'-P energy: -97.960 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -111.156 flat angles P-C4'-P energy: -89.134 tors. eta vs tors. theta energy: -185.364 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1926.704088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.704088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.721766 (E_RNA) where: Base-Base interactions energy: -1319.376 where: short stacking energy: -554.162 Base-Backbone interact. energy: -1.277 local terms energy: -610.069620 where: bonds (distance) C4'-P energy: -107.113 bonds (distance) P-C4' energy: -109.773 flat angles C4'-P-C4' energy: -130.645 flat angles P-C4'-P energy: -85.884 tors. eta vs tors. theta energy: -176.654 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: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1886.130992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.130992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.805354 (E_RNA) where: Base-Base interactions energy: -1291.264 where: short stacking energy: -534.187 Base-Backbone interact. energy: 1.640 local terms energy: -599.181245 where: bonds (distance) C4'-P energy: -94.274 bonds (distance) P-C4' energy: -117.304 flat angles C4'-P-C4' energy: -131.853 flat angles P-C4'-P energy: -76.853 tors. eta vs tors. theta energy: -178.896 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: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1799.548149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.548149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.830905 (E_RNA) where: Base-Base interactions energy: -1235.589 where: short stacking energy: -497.456 Base-Backbone interact. energy: -2.958 local terms energy: -564.283017 where: bonds (distance) C4'-P energy: -104.463 bonds (distance) P-C4' energy: -94.353 flat angles C4'-P-C4' energy: -121.361 flat angles P-C4'-P energy: -81.204 tors. eta vs tors. theta energy: -162.903 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1648.954603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.954603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.124092 (E_RNA) where: Base-Base interactions energy: -1171.858 where: short stacking energy: -470.271 Base-Backbone interact. energy: 3.357 local terms energy: -486.622927 where: bonds (distance) C4'-P energy: -92.348 bonds (distance) P-C4' energy: -86.628 flat angles C4'-P-C4' energy: -111.233 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -124.117 Dist. restrs. and SS energy: 6.169 (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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1526.588083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.588083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.288666 (E_RNA) where: Base-Base interactions energy: -1055.825 where: short stacking energy: -418.056 Base-Backbone interact. energy: 1.248 local terms energy: -475.711775 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -83.879 flat angles C4'-P-C4' energy: -107.613 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -119.962 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1494.288838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.288838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.628428 (E_RNA) where: Base-Base interactions energy: -1038.011 where: short stacking energy: -425.675 Base-Backbone interact. energy: -0.012 local terms energy: -462.605455 where: bonds (distance) C4'-P energy: -92.424 bonds (distance) P-C4' energy: -106.573 flat angles C4'-P-C4' energy: -101.010 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -122.045 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2257.512907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.512907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.659617 (E_RNA) where: Base-Base interactions energy: -1560.250 where: short stacking energy: -635.848 Base-Backbone interact. energy: -1.335 local terms energy: -697.074330 where: bonds (distance) C4'-P energy: -128.365 bonds (distance) P-C4' energy: -117.191 flat angles C4'-P-C4' energy: -141.957 flat angles P-C4'-P energy: -102.291 tors. eta vs tors. theta energy: -207.271 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2185.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.659615 (E_RNA) where: Base-Base interactions energy: -1519.845 where: short stacking energy: -614.246 Base-Backbone interact. energy: 3.739 local terms energy: -670.554038 where: bonds (distance) C4'-P energy: -120.378 bonds (distance) P-C4' energy: -134.717 flat angles C4'-P-C4' energy: -140.422 flat angles P-C4'-P energy: -92.622 tors. eta vs tors. theta energy: -182.415 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2046.850904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.850904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.889938 (E_RNA) where: Base-Base interactions energy: -1404.842 where: short stacking energy: -564.593 Base-Backbone interact. energy: -0.207 local terms energy: -644.840924 where: bonds (distance) C4'-P energy: -116.444 bonds (distance) P-C4' energy: -123.014 flat angles C4'-P-C4' energy: -142.332 flat angles P-C4'-P energy: -82.711 tors. eta vs tors. theta energy: -180.340 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2013.029129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.029129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.775688 (E_RNA) where: Base-Base interactions energy: -1379.745 where: short stacking energy: -574.920 Base-Backbone interact. energy: -0.243 local terms energy: -637.787786 where: bonds (distance) C4'-P energy: -114.184 bonds (distance) P-C4' energy: -117.898 flat angles C4'-P-C4' energy: -135.467 flat angles P-C4'-P energy: -83.773 tors. eta vs tors. theta energy: -186.466 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1904.098366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.098366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.068878 (E_RNA) where: Base-Base interactions energy: -1341.513 where: short stacking energy: -541.453 Base-Backbone interact. energy: -1.463 local terms energy: -563.093466 where: bonds (distance) C4'-P energy: -94.096 bonds (distance) P-C4' energy: -105.137 flat angles C4'-P-C4' energy: -112.466 flat angles P-C4'-P energy: -79.731 tors. eta vs tors. theta energy: -171.663 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1889.972806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.972806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.905807 (E_RNA) where: Base-Base interactions energy: -1316.469 where: short stacking energy: -550.432 Base-Backbone interact. energy: 0.557 local terms energy: -577.993178 where: bonds (distance) C4'-P energy: -88.698 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -139.567 flat angles P-C4'-P energy: -81.135 tors. eta vs tors. theta energy: -160.817 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1761.586747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.586747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.152019 (E_RNA) where: Base-Base interactions energy: -1193.789 where: short stacking energy: -504.748 Base-Backbone interact. energy: 2.867 local terms energy: -574.229952 where: bonds (distance) C4'-P energy: -109.691 bonds (distance) P-C4' energy: -83.072 flat angles C4'-P-C4' energy: -137.744 flat angles P-C4'-P energy: -84.378 tors. eta vs tors. theta energy: -159.345 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: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1671.262015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.262015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.383522 (E_RNA) where: Base-Base interactions energy: -1151.272 where: short stacking energy: -479.118 Base-Backbone interact. energy: -1.860 local terms energy: -521.251108 where: bonds (distance) C4'-P energy: -101.323 bonds (distance) P-C4' energy: -105.059 flat angles C4'-P-C4' energy: -112.850 flat angles P-C4'-P energy: -71.691 tors. eta vs tors. theta energy: -130.328 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: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1522.268317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.268317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.417538 (E_RNA) where: Base-Base interactions energy: -1021.965 where: short stacking energy: -424.508 Base-Backbone interact. energy: -1.107 local terms energy: -501.345368 where: bonds (distance) C4'-P energy: -81.067 bonds (distance) P-C4' energy: -111.377 flat angles C4'-P-C4' energy: -122.881 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -128.906 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1508.004642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.004642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.738440 (E_RNA) where: Base-Base interactions energy: -1011.746 where: short stacking energy: -391.094 Base-Backbone interact. energy: -1.650 local terms energy: -501.343217 where: bonds (distance) C4'-P energy: -96.143 bonds (distance) P-C4' energy: -109.024 flat angles C4'-P-C4' energy: -103.359 flat angles P-C4'-P energy: -79.210 tors. eta vs tors. theta energy: -113.607 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2250.135924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.135924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.739379 (E_RNA) where: Base-Base interactions energy: -1557.056 where: short stacking energy: -629.593 Base-Backbone interact. energy: -2.691 local terms energy: -691.991896 where: bonds (distance) C4'-P energy: -125.859 bonds (distance) P-C4' energy: -123.183 flat angles C4'-P-C4' energy: -141.067 flat angles P-C4'-P energy: -102.284 tors. eta vs tors. theta energy: -199.600 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2175.911236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.911236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.736335 (E_RNA) where: Base-Base interactions energy: -1513.857 where: short stacking energy: -613.231 Base-Backbone interact. energy: -3.296 local terms energy: -661.583337 where: bonds (distance) C4'-P energy: -103.836 bonds (distance) P-C4' energy: -124.552 flat angles C4'-P-C4' energy: -140.292 flat angles P-C4'-P energy: -102.124 tors. eta vs tors. theta energy: -190.779 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2070.578267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.578267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.386525 (E_RNA) where: Base-Base interactions energy: -1408.576 where: short stacking energy: -581.791 Base-Backbone interact. energy: -1.701 local terms energy: -662.109094 where: bonds (distance) C4'-P energy: -130.571 bonds (distance) P-C4' energy: -120.712 flat angles C4'-P-C4' energy: -142.607 flat angles P-C4'-P energy: -88.007 tors. eta vs tors. theta energy: -180.212 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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2051.306465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.306465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.530949 (E_RNA) where: Base-Base interactions energy: -1407.292 where: short stacking energy: -581.528 Base-Backbone interact. energy: -2.012 local terms energy: -644.227632 where: bonds (distance) C4'-P energy: -118.308 bonds (distance) P-C4' energy: -112.497 flat angles C4'-P-C4' energy: -141.789 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -184.037 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1924.419443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.419443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.363301 (E_RNA) where: Base-Base interactions energy: -1320.320 where: short stacking energy: -521.455 Base-Backbone interact. energy: -2.718 local terms energy: -605.325959 where: bonds (distance) C4'-P energy: -107.407 bonds (distance) P-C4' energy: -126.467 flat angles C4'-P-C4' energy: -125.697 flat angles P-C4'-P energy: -83.994 tors. eta vs tors. theta energy: -161.761 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1822.633906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.633906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.371753 (E_RNA) where: Base-Base interactions energy: -1229.712 where: short stacking energy: -521.062 Base-Backbone interact. energy: -2.048 local terms energy: -594.611964 where: bonds (distance) C4'-P energy: -109.296 bonds (distance) P-C4' energy: -110.719 flat angles C4'-P-C4' energy: -133.534 flat angles P-C4'-P energy: -78.051 tors. eta vs tors. theta energy: -163.012 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1765.567594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.567594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.184839 (E_RNA) where: Base-Base interactions energy: -1201.420 where: short stacking energy: -504.979 Base-Backbone interact. energy: -3.079 local terms energy: -565.686004 where: bonds (distance) C4'-P energy: -95.484 bonds (distance) P-C4' energy: -110.409 flat angles C4'-P-C4' energy: -120.873 flat angles P-C4'-P energy: -78.357 tors. eta vs tors. theta energy: -160.563 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1621.294479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.294479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.798318 (E_RNA) where: Base-Base interactions energy: -1112.341 where: short stacking energy: -455.914 Base-Backbone interact. energy: -0.138 local terms energy: -514.319469 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -96.355 flat angles C4'-P-C4' energy: -99.703 flat angles P-C4'-P energy: -70.204 tors. eta vs tors. theta energy: -140.441 Dist. restrs. and SS energy: 5.504 (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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1519.145245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.145245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.111955 (E_RNA) where: Base-Base interactions energy: -1013.090 where: short stacking energy: -417.161 Base-Backbone interact. energy: 6.022 local terms energy: -515.043768 where: bonds (distance) C4'-P energy: -104.645 bonds (distance) P-C4' energy: -108.208 flat angles C4'-P-C4' energy: -110.016 flat angles P-C4'-P energy: -80.983 tors. eta vs tors. theta energy: -111.191 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1507.988544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.988544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.936896 (E_RNA) where: Base-Base interactions energy: -1030.711 where: short stacking energy: -419.849 Base-Backbone interact. energy: -2.554 local terms energy: -478.672327 where: bonds (distance) C4'-P energy: -101.183 bonds (distance) P-C4' energy: -100.790 flat angles C4'-P-C4' energy: -94.685 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -119.432 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: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2256.085729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.085729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.853518 (E_RNA) where: Base-Base interactions energy: -1578.271 where: short stacking energy: -642.884 Base-Backbone interact. energy: -3.581 local terms energy: -677.001604 where: bonds (distance) C4'-P energy: -112.808 bonds (distance) P-C4' energy: -127.368 flat angles C4'-P-C4' energy: -133.365 flat angles P-C4'-P energy: -100.800 tors. eta vs tors. theta energy: -202.662 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2193.348528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.348528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.755730 (E_RNA) where: Base-Base interactions energy: -1534.274 where: short stacking energy: -626.609 Base-Backbone interact. energy: -3.870 local terms energy: -656.611846 where: bonds (distance) C4'-P energy: -109.909 bonds (distance) P-C4' energy: -111.382 flat angles C4'-P-C4' energy: -147.808 flat angles P-C4'-P energy: -98.007 tors. eta vs tors. theta energy: -189.507 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2079.000706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.000706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.945224 (E_RNA) where: Base-Base interactions energy: -1436.136 where: short stacking energy: -596.457 Base-Backbone interact. energy: -1.718 local terms energy: -643.091482 where: bonds (distance) C4'-P energy: -111.411 bonds (distance) P-C4' energy: -114.648 flat angles C4'-P-C4' energy: -127.499 flat angles P-C4'-P energy: -93.252 tors. eta vs tors. theta energy: -196.281 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2024.266516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.266516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.850962 (E_RNA) where: Base-Base interactions energy: -1392.723 where: short stacking energy: -581.318 Base-Backbone interact. energy: -0.976 local terms energy: -634.152681 where: bonds (distance) C4'-P energy: -104.702 bonds (distance) P-C4' energy: -113.750 flat angles C4'-P-C4' energy: -138.169 flat angles P-C4'-P energy: -96.646 tors. eta vs tors. theta energy: -180.886 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1879.793339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.793339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.911459 (E_RNA) where: Base-Base interactions energy: -1307.219 where: short stacking energy: -541.087 Base-Backbone interact. energy: -0.989 local terms energy: -574.703881 where: bonds (distance) C4'-P energy: -100.911 bonds (distance) P-C4' energy: -105.436 flat angles C4'-P-C4' energy: -113.706 flat angles P-C4'-P energy: -96.046 tors. eta vs tors. theta energy: -158.605 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1801.116021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.116021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.515044 (E_RNA) where: Base-Base interactions energy: -1218.441 where: short stacking energy: -505.385 Base-Backbone interact. energy: -2.008 local terms energy: -585.065731 where: bonds (distance) C4'-P energy: -121.161 bonds (distance) P-C4' energy: -104.009 flat angles C4'-P-C4' energy: -124.698 flat angles P-C4'-P energy: -74.966 tors. eta vs tors. theta energy: -160.230 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: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1798.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.366619 (E_RNA) where: Base-Base interactions energy: -1221.769 where: short stacking energy: -508.162 Base-Backbone interact. energy: -3.432 local terms energy: -576.165750 where: bonds (distance) C4'-P energy: -105.973 bonds (distance) P-C4' energy: -104.342 flat angles C4'-P-C4' energy: -124.864 flat angles P-C4'-P energy: -88.711 tors. eta vs tors. theta energy: -152.276 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: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1678.926804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.926804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.658084 (E_RNA) where: Base-Base interactions energy: -1126.910 where: short stacking energy: -452.168 Base-Backbone interact. energy: -0.780 local terms energy: -557.967797 where: bonds (distance) C4'-P energy: -102.704 bonds (distance) P-C4' energy: -103.011 flat angles C4'-P-C4' energy: -119.087 flat angles P-C4'-P energy: -89.632 tors. eta vs tors. theta energy: -143.534 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1520.722510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.722510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.598597 (E_RNA) where: Base-Base interactions energy: -1062.828 where: short stacking energy: -455.330 Base-Backbone interact. energy: -2.373 local terms energy: -462.397620 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -94.277 flat angles C4'-P-C4' energy: -96.092 flat angles P-C4'-P energy: -59.526 tors. eta vs tors. theta energy: -124.780 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1591.530313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.530313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.109375 (E_RNA) where: Base-Base interactions energy: -1108.981 where: short stacking energy: -439.150 Base-Backbone interact. energy: 0.508 local terms energy: -486.636493 where: bonds (distance) C4'-P energy: -85.733 bonds (distance) P-C4' energy: -87.320 flat angles C4'-P-C4' energy: -114.333 flat angles P-C4'-P energy: -68.876 tors. eta vs tors. theta energy: -130.375 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2273.124589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.124589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.511587 (E_RNA) where: Base-Base interactions energy: -1595.375 where: short stacking energy: -653.515 Base-Backbone interact. energy: -3.534 local terms energy: -676.602711 where: bonds (distance) C4'-P energy: -116.656 bonds (distance) P-C4' energy: -131.894 flat angles C4'-P-C4' energy: -149.519 flat angles P-C4'-P energy: -87.433 tors. eta vs tors. theta energy: -191.100 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2206.740792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.740792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.273867 (E_RNA) where: Base-Base interactions energy: -1531.875 where: short stacking energy: -627.113 Base-Backbone interact. energy: -1.355 local terms energy: -675.044138 where: bonds (distance) C4'-P energy: -116.478 bonds (distance) P-C4' energy: -129.927 flat angles C4'-P-C4' energy: -144.132 flat angles P-C4'-P energy: -83.875 tors. eta vs tors. theta energy: -200.632 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: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2079.971246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.971246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.104891 (E_RNA) where: Base-Base interactions energy: -1435.412 where: short stacking energy: -610.643 Base-Backbone interact. energy: -1.087 local terms energy: -646.605772 where: bonds (distance) C4'-P energy: -118.970 bonds (distance) P-C4' energy: -110.550 flat angles C4'-P-C4' energy: -126.108 flat angles P-C4'-P energy: -96.608 tors. eta vs tors. theta energy: -194.370 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2042.410391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.410391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.342741 (E_RNA) where: Base-Base interactions energy: -1398.940 where: short stacking energy: -577.513 Base-Backbone interact. energy: 0.423 local terms energy: -648.825625 where: bonds (distance) C4'-P energy: -109.664 bonds (distance) P-C4' energy: -113.138 flat angles C4'-P-C4' energy: -136.648 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -193.271 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1894.932905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.932905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.476827 (E_RNA) where: Base-Base interactions energy: -1303.791 where: short stacking energy: -522.682 Base-Backbone interact. energy: 1.187 local terms energy: -595.872743 where: bonds (distance) C4'-P energy: -103.030 bonds (distance) P-C4' energy: -126.223 flat angles C4'-P-C4' energy: -122.468 flat angles P-C4'-P energy: -85.842 tors. eta vs tors. theta energy: -158.309 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: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1858.237776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.237776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.394583 (E_RNA) where: Base-Base interactions energy: -1295.243 where: short stacking energy: -538.095 Base-Backbone interact. energy: -1.741 local terms energy: -563.411291 where: bonds (distance) C4'-P energy: -88.517 bonds (distance) P-C4' energy: -107.860 flat angles C4'-P-C4' energy: -135.441 flat angles P-C4'-P energy: -65.531 tors. eta vs tors. theta energy: -166.062 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1819.490315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.490315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.369639 (E_RNA) where: Base-Base interactions energy: -1253.213 where: short stacking energy: -537.897 Base-Backbone interact. energy: 5.683 local terms energy: -573.840093 where: bonds (distance) C4'-P energy: -84.266 bonds (distance) P-C4' energy: -127.107 flat angles C4'-P-C4' energy: -135.636 flat angles P-C4'-P energy: -60.597 tors. eta vs tors. theta energy: -166.234 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: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1627.570979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.570979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.401567 (E_RNA) where: Base-Base interactions energy: -1090.672 where: short stacking energy: -453.998 Base-Backbone interact. energy: -1.578 local terms energy: -542.151450 where: bonds (distance) C4'-P energy: -106.979 bonds (distance) P-C4' energy: -108.631 flat angles C4'-P-C4' energy: -118.267 flat angles P-C4'-P energy: -77.829 tors. eta vs tors. theta energy: -130.445 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1586.173450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.173450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.051439 (E_RNA) where: Base-Base interactions energy: -1067.167 where: short stacking energy: -446.020 Base-Backbone interact. energy: 0.291 local terms energy: -524.175786 where: bonds (distance) C4'-P energy: -116.826 bonds (distance) P-C4' energy: -96.108 flat angles C4'-P-C4' energy: -115.598 flat angles P-C4'-P energy: -57.307 tors. eta vs tors. theta energy: -138.337 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1504.518032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.518032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.375928 (E_RNA) where: Base-Base interactions energy: -999.467 where: short stacking energy: -421.040 Base-Backbone interact. energy: 1.218 local terms energy: -515.126751 where: bonds (distance) C4'-P energy: -94.815 bonds (distance) P-C4' energy: -113.859 flat angles C4'-P-C4' energy: -109.249 flat angles P-C4'-P energy: -84.884 tors. eta vs tors. theta energy: -112.320 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2255.887019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.887019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.386528 (E_RNA) where: Base-Base interactions energy: -1582.376 where: short stacking energy: -649.530 Base-Backbone interact. energy: -4.959 local terms energy: -671.051533 where: bonds (distance) C4'-P energy: -122.418 bonds (distance) P-C4' energy: -112.566 flat angles C4'-P-C4' energy: -138.876 flat angles P-C4'-P energy: -96.176 tors. eta vs tors. theta energy: -201.015 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: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2209.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.083449 (E_RNA) where: Base-Base interactions energy: -1514.105 where: short stacking energy: -634.880 Base-Backbone interact. energy: -6.611 local terms energy: -691.367332 where: bonds (distance) C4'-P energy: -123.384 bonds (distance) P-C4' energy: -130.811 flat angles C4'-P-C4' energy: -133.350 flat angles P-C4'-P energy: -102.927 tors. eta vs tors. theta energy: -200.896 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2107.248195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.248195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.035422 (E_RNA) where: Base-Base interactions energy: -1449.530 where: short stacking energy: -597.406 Base-Backbone interact. energy: -1.232 local terms energy: -659.273970 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -115.514 flat angles C4'-P-C4' energy: -148.368 flat angles P-C4'-P energy: -86.360 tors. eta vs tors. theta energy: -185.632 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2021.062233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.062233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.314016 (E_RNA) where: Base-Base interactions energy: -1390.984 where: short stacking energy: -579.945 Base-Backbone interact. energy: -1.644 local terms energy: -631.686623 where: bonds (distance) C4'-P energy: -120.710 bonds (distance) P-C4' energy: -105.743 flat angles C4'-P-C4' energy: -132.687 flat angles P-C4'-P energy: -82.676 tors. eta vs tors. theta energy: -189.870 Dist. restrs. and SS energy: 3.252 (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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1914.525253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.525253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.014026 (E_RNA) where: Base-Base interactions energy: -1342.253 where: short stacking energy: -570.188 Base-Backbone interact. energy: -1.886 local terms energy: -571.875697 where: bonds (distance) C4'-P energy: -90.217 bonds (distance) P-C4' energy: -97.806 flat angles C4'-P-C4' energy: -126.369 flat angles P-C4'-P energy: -81.265 tors. eta vs tors. theta energy: -176.218 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1848.775900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.775900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.108208 (E_RNA) where: Base-Base interactions energy: -1265.829 where: short stacking energy: -510.207 Base-Backbone interact. energy: -1.663 local terms energy: -587.615525 where: bonds (distance) C4'-P energy: -115.557 bonds (distance) P-C4' energy: -104.445 flat angles C4'-P-C4' energy: -121.261 flat angles P-C4'-P energy: -76.195 tors. eta vs tors. theta energy: -170.158 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1801.720734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.720734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.772255 (E_RNA) where: Base-Base interactions energy: -1228.866 where: short stacking energy: -513.692 Base-Backbone interact. energy: -1.969 local terms energy: -577.937414 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -109.948 flat angles C4'-P-C4' energy: -125.137 flat angles P-C4'-P energy: -73.846 tors. eta vs tors. theta energy: -161.618 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1660.901250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.901250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.071275 (E_RNA) where: Base-Base interactions energy: -1146.240 where: short stacking energy: -481.211 Base-Backbone interact. energy: -2.999 local terms energy: -517.831958 where: bonds (distance) C4'-P energy: -98.214 bonds (distance) P-C4' energy: -102.333 flat angles C4'-P-C4' energy: -111.741 flat angles P-C4'-P energy: -63.048 tors. eta vs tors. theta energy: -142.497 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1578.297396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.297396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.038732 (E_RNA) where: Base-Base interactions energy: -1066.065 where: short stacking energy: -472.870 Base-Backbone interact. energy: -1.570 local terms energy: -519.403893 where: bonds (distance) C4'-P energy: -106.513 bonds (distance) P-C4' energy: -100.153 flat angles C4'-P-C4' energy: -108.483 flat angles P-C4'-P energy: -78.290 tors. eta vs tors. theta energy: -125.966 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1502.940424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.940424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.709422 (E_RNA) where: Base-Base interactions energy: -1041.423 where: short stacking energy: -392.708 Base-Backbone interact. energy: 1.330 local terms energy: -468.616250 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -92.189 flat angles C4'-P-C4' energy: -115.019 flat angles P-C4'-P energy: -67.361 tors. eta vs tors. theta energy: -104.995 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2243.946623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.946623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.149437 (E_RNA) where: Base-Base interactions energy: -1563.867 where: short stacking energy: -624.460 Base-Backbone interact. energy: -1.304 local terms energy: -680.978578 where: bonds (distance) C4'-P energy: -116.483 bonds (distance) P-C4' energy: -128.938 flat angles C4'-P-C4' energy: -142.533 flat angles P-C4'-P energy: -92.160 tors. eta vs tors. theta energy: -200.865 Dist. restrs. and SS energy: 2.203 (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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2200.460654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.460654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.596375 (E_RNA) where: Base-Base interactions energy: -1511.333 where: short stacking energy: -623.689 Base-Backbone interact. energy: -3.730 local terms energy: -687.533838 where: bonds (distance) C4'-P energy: -140.139 bonds (distance) P-C4' energy: -111.400 flat angles C4'-P-C4' energy: -137.972 flat angles P-C4'-P energy: -98.880 tors. eta vs tors. theta energy: -199.144 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2084.921606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.921606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.330872 (E_RNA) where: Base-Base interactions energy: -1435.709 where: short stacking energy: -588.778 Base-Backbone interact. energy: -3.763 local terms energy: -646.859216 where: bonds (distance) C4'-P energy: -111.914 bonds (distance) P-C4' energy: -117.607 flat angles C4'-P-C4' energy: -128.337 flat angles P-C4'-P energy: -89.540 tors. eta vs tors. theta energy: -199.462 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2053.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.427008 (E_RNA) where: Base-Base interactions energy: -1391.837 where: short stacking energy: -594.194 Base-Backbone interact. energy: -0.610 local terms energy: -664.979969 where: bonds (distance) C4'-P energy: -122.314 bonds (distance) P-C4' energy: -119.315 flat angles C4'-P-C4' energy: -137.848 flat angles P-C4'-P energy: -90.912 tors. eta vs tors. theta energy: -194.591 Dist. restrs. and SS energy: 4.332 (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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1890.508456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.508456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.666277 (E_RNA) where: Base-Base interactions energy: -1302.357 where: short stacking energy: -543.263 Base-Backbone interact. energy: 2.763 local terms energy: -593.071789 where: bonds (distance) C4'-P energy: -112.967 bonds (distance) P-C4' energy: -112.798 flat angles C4'-P-C4' energy: -117.122 flat angles P-C4'-P energy: -85.875 tors. eta vs tors. theta energy: -164.310 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1875.243372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.243372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.598699 (E_RNA) where: Base-Base interactions energy: -1291.461 where: short stacking energy: -505.357 Base-Backbone interact. energy: -2.602 local terms energy: -585.535475 where: bonds (distance) C4'-P energy: -112.535 bonds (distance) P-C4' energy: -103.043 flat angles C4'-P-C4' energy: -116.628 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -164.395 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1767.076141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.076141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.307082 (E_RNA) where: Base-Base interactions energy: -1199.454 where: short stacking energy: -505.250 Base-Backbone interact. energy: -4.240 local terms energy: -568.612893 where: bonds (distance) C4'-P energy: -106.827 bonds (distance) P-C4' energy: -112.893 flat angles C4'-P-C4' energy: -114.404 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -150.799 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1689.989976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.989976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.674584 (E_RNA) where: Base-Base interactions energy: -1183.943 where: short stacking energy: -487.914 Base-Backbone interact. energy: -0.307 local terms energy: -509.425505 where: bonds (distance) C4'-P energy: -99.528 bonds (distance) P-C4' energy: -78.360 flat angles C4'-P-C4' energy: -117.963 flat angles P-C4'-P energy: -68.835 tors. eta vs tors. theta energy: -144.739 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: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1615.907618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.907618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.894497 (E_RNA) where: Base-Base interactions energy: -1086.793 where: short stacking energy: -441.450 Base-Backbone interact. energy: -5.053 local terms energy: -532.048615 where: bonds (distance) C4'-P energy: -96.667 bonds (distance) P-C4' energy: -116.456 flat angles C4'-P-C4' energy: -113.570 flat angles P-C4'-P energy: -74.812 tors. eta vs tors. theta energy: -130.544 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: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1590.931585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.931585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.321740 (E_RNA) where: Base-Base interactions energy: -1104.874 where: short stacking energy: -456.285 Base-Backbone interact. energy: -0.143 local terms energy: -491.304396 where: bonds (distance) C4'-P energy: -96.024 bonds (distance) P-C4' energy: -88.427 flat angles C4'-P-C4' energy: -109.411 flat angles P-C4'-P energy: -60.189 tors. eta vs tors. theta energy: -137.254 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2252.044304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.044304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.365934 (E_RNA) where: Base-Base interactions energy: -1565.117 where: short stacking energy: -635.953 Base-Backbone interact. energy: -4.680 local terms energy: -684.568662 where: bonds (distance) C4'-P energy: -127.984 bonds (distance) P-C4' energy: -123.829 flat angles C4'-P-C4' energy: -137.573 flat angles P-C4'-P energy: -93.341 tors. eta vs tors. theta energy: -201.841 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2208.803672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.803672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.298314 (E_RNA) where: Base-Base interactions energy: -1518.991 where: short stacking energy: -620.348 Base-Backbone interact. energy: 0.373 local terms energy: -692.680198 where: bonds (distance) C4'-P energy: -129.366 bonds (distance) P-C4' energy: -123.479 flat angles C4'-P-C4' energy: -142.737 flat angles P-C4'-P energy: -94.309 tors. eta vs tors. theta energy: -202.789 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2113.749377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.749377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.637429 (E_RNA) where: Base-Base interactions energy: -1429.509 where: short stacking energy: -612.990 Base-Backbone interact. energy: -3.133 local terms energy: -683.995098 where: bonds (distance) C4'-P energy: -110.247 bonds (distance) P-C4' energy: -113.987 flat angles C4'-P-C4' energy: -152.025 flat angles P-C4'-P energy: -104.285 tors. eta vs tors. theta energy: -203.451 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2024.763334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.763334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.088591 (E_RNA) where: Base-Base interactions energy: -1383.658 where: short stacking energy: -588.795 Base-Backbone interact. energy: -0.886 local terms energy: -643.544946 where: bonds (distance) C4'-P energy: -123.682 bonds (distance) P-C4' energy: -122.050 flat angles C4'-P-C4' energy: -124.062 flat angles P-C4'-P energy: -86.845 tors. eta vs tors. theta energy: -186.905 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1917.202562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.202562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.325990 (E_RNA) where: Base-Base interactions energy: -1321.753 where: short stacking energy: -536.676 Base-Backbone interact. energy: 1.842 local terms energy: -601.414419 where: bonds (distance) C4'-P energy: -111.166 bonds (distance) P-C4' energy: -107.575 flat angles C4'-P-C4' energy: -132.675 flat angles P-C4'-P energy: -90.611 tors. eta vs tors. theta energy: -159.388 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1867.460522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.460522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.418520 (E_RNA) where: Base-Base interactions energy: -1291.881 where: short stacking energy: -536.159 Base-Backbone interact. energy: 0.379 local terms energy: -579.915939 where: bonds (distance) C4'-P energy: -107.793 bonds (distance) P-C4' energy: -94.993 flat angles C4'-P-C4' energy: -126.760 flat angles P-C4'-P energy: -77.593 tors. eta vs tors. theta energy: -172.776 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1719.256881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.256881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.927751 (E_RNA) where: Base-Base interactions energy: -1192.398 where: short stacking energy: -512.502 Base-Backbone interact. energy: 0.147 local terms energy: -531.676731 where: bonds (distance) C4'-P energy: -98.294 bonds (distance) P-C4' energy: -98.380 flat angles C4'-P-C4' energy: -110.846 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -149.672 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1701.429162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.429162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.511417 (E_RNA) where: Base-Base interactions energy: -1186.819 where: short stacking energy: -493.501 Base-Backbone interact. energy: -1.915 local terms energy: -515.777512 where: bonds (distance) C4'-P energy: -98.574 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -110.153 flat angles P-C4'-P energy: -53.960 tors. eta vs tors. theta energy: -149.571 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1616.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.782996 (E_RNA) where: Base-Base interactions energy: -1142.734 where: short stacking energy: -456.730 Base-Backbone interact. energy: 0.902 local terms energy: -481.950973 where: bonds (distance) C4'-P energy: -82.760 bonds (distance) P-C4' energy: -99.739 flat angles C4'-P-C4' energy: -107.302 flat angles P-C4'-P energy: -66.158 tors. eta vs tors. theta energy: -125.992 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1483.215987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.215987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.771465 (E_RNA) where: Base-Base interactions energy: -996.033 where: short stacking energy: -416.970 Base-Backbone interact. energy: -1.859 local terms energy: -490.879459 where: bonds (distance) C4'-P energy: -94.157 bonds (distance) P-C4' energy: -95.331 flat angles C4'-P-C4' energy: -120.189 flat angles P-C4'-P energy: -71.369 tors. eta vs tors. theta energy: -109.834 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2257.102649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.102649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.169024 (E_RNA) where: Base-Base interactions energy: -1561.137 where: short stacking energy: -630.080 Base-Backbone interact. energy: -2.334 local terms energy: -695.698146 where: bonds (distance) C4'-P energy: -134.048 bonds (distance) P-C4' energy: -114.294 flat angles C4'-P-C4' energy: -149.021 flat angles P-C4'-P energy: -93.137 tors. eta vs tors. theta energy: -205.198 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2176.322856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.322856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.817208 (E_RNA) where: Base-Base interactions energy: -1494.791 where: short stacking energy: -599.447 Base-Backbone interact. energy: 1.131 local terms energy: -685.157369 where: bonds (distance) C4'-P energy: -128.470 bonds (distance) P-C4' energy: -136.946 flat angles C4'-P-C4' energy: -129.499 flat angles P-C4'-P energy: -92.676 tors. eta vs tors. theta energy: -197.566 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2105.713630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.713630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.403744 (E_RNA) where: Base-Base interactions energy: -1457.608 where: short stacking energy: -638.306 Base-Backbone interact. energy: -1.601 local terms energy: -649.195537 where: bonds (distance) C4'-P energy: -121.163 bonds (distance) P-C4' energy: -112.898 flat angles C4'-P-C4' energy: -137.930 flat angles P-C4'-P energy: -83.946 tors. eta vs tors. theta energy: -193.259 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: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2024.111364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.111364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.087762 (E_RNA) where: Base-Base interactions energy: -1391.591 where: short stacking energy: -593.865 Base-Backbone interact. energy: -2.672 local terms energy: -632.824565 where: bonds (distance) C4'-P energy: -102.651 bonds (distance) P-C4' energy: -101.724 flat angles C4'-P-C4' energy: -145.730 flat angles P-C4'-P energy: -80.560 tors. eta vs tors. theta energy: -202.159 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: 266 Temperature: 1.100000 Total energy: -1924.986141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.986141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.835461 (E_RNA) where: Base-Base interactions energy: -1317.801 where: short stacking energy: -541.797 Base-Backbone interact. energy: -4.290 local terms energy: -606.744298 where: bonds (distance) C4'-P energy: -109.342 bonds (distance) P-C4' energy: -110.825 flat angles C4'-P-C4' energy: -110.749 flat angles P-C4'-P energy: -98.216 tors. eta vs tors. theta energy: -177.612 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1859.272633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.272633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.791761 (E_RNA) where: Base-Base interactions energy: -1300.225 where: short stacking energy: -523.835 Base-Backbone interact. energy: -2.168 local terms energy: -560.398042 where: bonds (distance) C4'-P energy: -93.990 bonds (distance) P-C4' energy: -95.187 flat angles C4'-P-C4' energy: -132.471 flat angles P-C4'-P energy: -78.774 tors. eta vs tors. theta energy: -159.976 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1746.245614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.245614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.220367 (E_RNA) where: Base-Base interactions energy: -1205.169 where: short stacking energy: -524.046 Base-Backbone interact. energy: 0.309 local terms energy: -544.361119 where: bonds (distance) C4'-P energy: -88.549 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -106.698 flat angles P-C4'-P energy: -71.180 tors. eta vs tors. theta energy: -155.267 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1638.789365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.789365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.785221 (E_RNA) where: Base-Base interactions energy: -1135.785 where: short stacking energy: -455.842 Base-Backbone interact. energy: -1.937 local terms energy: -504.063814 where: bonds (distance) C4'-P energy: -98.555 bonds (distance) P-C4' energy: -99.274 flat angles C4'-P-C4' energy: -108.010 flat angles P-C4'-P energy: -68.531 tors. eta vs tors. theta energy: -129.693 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1535.875739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.875739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.987632 (E_RNA) where: Base-Base interactions energy: -1033.799 where: short stacking energy: -418.416 Base-Backbone interact. energy: 4.265 local terms energy: -514.452943 where: bonds (distance) C4'-P energy: -107.155 bonds (distance) P-C4' energy: -114.044 flat angles C4'-P-C4' energy: -102.695 flat angles P-C4'-P energy: -74.333 tors. eta vs tors. theta energy: -116.226 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1481.888852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.888852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.592114 (E_RNA) where: Base-Base interactions energy: -996.009 where: short stacking energy: -412.019 Base-Backbone interact. energy: -1.043 local terms energy: -492.539892 where: bonds (distance) C4'-P energy: -102.562 bonds (distance) P-C4' energy: -104.484 flat angles C4'-P-C4' energy: -109.697 flat angles P-C4'-P energy: -73.739 tors. eta vs tors. theta energy: -102.058 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2259.721385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.489333 (E_RNA) where: Base-Base interactions energy: -1580.133 where: short stacking energy: -634.312 Base-Backbone interact. energy: -3.379 local terms energy: -678.977292 where: bonds (distance) C4'-P energy: -132.803 bonds (distance) P-C4' energy: -128.378 flat angles C4'-P-C4' energy: -134.195 flat angles P-C4'-P energy: -96.620 tors. eta vs tors. theta energy: -186.981 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: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2205.919301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.919301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.125314 (E_RNA) where: Base-Base interactions energy: -1515.926 where: short stacking energy: -629.910 Base-Backbone interact. energy: -2.972 local terms energy: -689.227731 where: bonds (distance) C4'-P energy: -129.714 bonds (distance) P-C4' energy: -128.698 flat angles C4'-P-C4' energy: -138.249 flat angles P-C4'-P energy: -96.434 tors. eta vs tors. theta energy: -196.133 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2104.896422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.896422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.770525 (E_RNA) where: Base-Base interactions energy: -1442.543 where: short stacking energy: -611.958 Base-Backbone interact. energy: -0.567 local terms energy: -664.660257 where: bonds (distance) C4'-P energy: -119.996 bonds (distance) P-C4' energy: -116.441 flat angles C4'-P-C4' energy: -133.937 flat angles P-C4'-P energy: -95.477 tors. eta vs tors. theta energy: -198.808 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2031.205073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.205073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.664452 (E_RNA) where: Base-Base interactions energy: -1400.617 where: short stacking energy: -573.868 Base-Backbone interact. energy: 5.423 local terms energy: -639.470797 where: bonds (distance) C4'-P energy: -96.048 bonds (distance) P-C4' energy: -121.371 flat angles C4'-P-C4' energy: -140.783 flat angles P-C4'-P energy: -87.307 tors. eta vs tors. theta energy: -193.962 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1919.383563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.383563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.582804 (E_RNA) where: Base-Base interactions energy: -1299.312 where: short stacking energy: -560.461 Base-Backbone interact. energy: -2.117 local terms energy: -624.153821 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -120.423 flat angles C4'-P-C4' energy: -130.726 flat angles P-C4'-P energy: -83.984 tors. eta vs tors. theta energy: -178.632 Dist. restrs. and SS energy: 6.199 (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: 267 Temperature: 1.150000 Total energy: -1914.718404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.718404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.426944 (E_RNA) where: Base-Base interactions energy: -1336.560 where: short stacking energy: -552.276 Base-Backbone interact. energy: -2.569 local terms energy: -578.298738 where: bonds (distance) C4'-P energy: -93.199 bonds (distance) P-C4' energy: -109.913 flat angles C4'-P-C4' energy: -131.536 flat angles P-C4'-P energy: -77.752 tors. eta vs tors. theta energy: -165.899 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1734.668778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.668778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.612537 (E_RNA) where: Base-Base interactions energy: -1177.872 where: short stacking energy: -507.529 Base-Backbone interact. energy: -2.834 local terms energy: -556.906565 where: bonds (distance) C4'-P energy: -91.216 bonds (distance) P-C4' energy: -114.904 flat angles C4'-P-C4' energy: -122.521 flat angles P-C4'-P energy: -76.974 tors. eta vs tors. theta energy: -151.291 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1616.129447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.129447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.064147 (E_RNA) where: Base-Base interactions energy: -1063.988 where: short stacking energy: -450.975 Base-Backbone interact. energy: -1.305 local terms energy: -558.770724 where: bonds (distance) C4'-P energy: -98.242 bonds (distance) P-C4' energy: -117.640 flat angles C4'-P-C4' energy: -116.112 flat angles P-C4'-P energy: -80.110 tors. eta vs tors. theta energy: -146.668 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: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1555.498263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.498263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.619581 (E_RNA) where: Base-Base interactions energy: -1044.455 where: short stacking energy: -420.450 Base-Backbone interact. energy: -2.405 local terms energy: -516.759118 where: bonds (distance) C4'-P energy: -93.812 bonds (distance) P-C4' energy: -126.217 flat angles C4'-P-C4' energy: -110.419 flat angles P-C4'-P energy: -62.264 tors. eta vs tors. theta energy: -124.047 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1501.655617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.655617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.123609 (E_RNA) where: Base-Base interactions energy: -1050.339 where: short stacking energy: -427.874 Base-Backbone interact. energy: 0.831 local terms energy: -459.614906 where: bonds (distance) C4'-P energy: -88.960 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -120.059 flat angles P-C4'-P energy: -60.568 tors. eta vs tors. theta energy: -117.719 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2245.979796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.979796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.931728 (E_RNA) where: Base-Base interactions energy: -1565.695 where: short stacking energy: -634.099 Base-Backbone interact. energy: -2.039 local terms energy: -680.198205 where: bonds (distance) C4'-P energy: -117.060 bonds (distance) P-C4' energy: -117.544 flat angles C4'-P-C4' energy: -143.641 flat angles P-C4'-P energy: -104.903 tors. eta vs tors. theta energy: -197.049 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: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2167.781365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.781365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.393607 (E_RNA) where: Base-Base interactions energy: -1521.674 where: short stacking energy: -620.441 Base-Backbone interact. energy: -2.911 local terms energy: -644.808237 where: bonds (distance) C4'-P energy: -107.781 bonds (distance) P-C4' energy: -98.512 flat angles C4'-P-C4' energy: -142.313 flat angles P-C4'-P energy: -97.949 tors. eta vs tors. theta energy: -198.253 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2097.013526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.013526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.622534 (E_RNA) where: Base-Base interactions energy: -1458.572 where: short stacking energy: -590.663 Base-Backbone interact. energy: 0.784 local terms energy: -641.834175 where: bonds (distance) C4'-P energy: -118.357 bonds (distance) P-C4' energy: -112.229 flat angles C4'-P-C4' energy: -136.064 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -194.206 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2016.720426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.720426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.014765 (E_RNA) where: Base-Base interactions energy: -1380.387 where: short stacking energy: -555.621 Base-Backbone interact. energy: -3.679 local terms energy: -634.949335 where: bonds (distance) C4'-P energy: -105.978 bonds (distance) P-C4' energy: -113.006 flat angles C4'-P-C4' energy: -139.520 flat angles P-C4'-P energy: -80.700 tors. eta vs tors. theta energy: -195.745 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1960.316803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.316803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.888832 (E_RNA) where: Base-Base interactions energy: -1359.833 where: short stacking energy: -545.078 Base-Backbone interact. energy: -0.500 local terms energy: -602.555760 where: bonds (distance) C4'-P energy: -109.022 bonds (distance) P-C4' energy: -95.032 flat angles C4'-P-C4' energy: -139.201 flat angles P-C4'-P energy: -88.318 tors. eta vs tors. theta energy: -170.983 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: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1869.258863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.085346 (E_RNA) where: Base-Base interactions energy: -1286.656 where: short stacking energy: -534.980 Base-Backbone interact. energy: -0.826 local terms energy: -584.604273 where: bonds (distance) C4'-P energy: -90.082 bonds (distance) P-C4' energy: -112.743 flat angles C4'-P-C4' energy: -136.380 flat angles P-C4'-P energy: -79.658 tors. eta vs tors. theta energy: -165.742 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1745.827357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.827357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.526902 (E_RNA) where: Base-Base interactions energy: -1165.948 where: short stacking energy: -481.017 Base-Backbone interact. energy: -1.421 local terms energy: -584.158234 where: bonds (distance) C4'-P energy: -117.331 bonds (distance) P-C4' energy: -113.432 flat angles C4'-P-C4' energy: -122.797 flat angles P-C4'-P energy: -81.754 tors. eta vs tors. theta energy: -148.843 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1613.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.025434 (E_RNA) where: Base-Base interactions energy: -1088.775 where: short stacking energy: -459.144 Base-Backbone interact. energy: -1.793 local terms energy: -527.457091 where: bonds (distance) C4'-P energy: -103.110 bonds (distance) P-C4' energy: -101.533 flat angles C4'-P-C4' energy: -120.854 flat angles P-C4'-P energy: -70.367 tors. eta vs tors. theta energy: -131.593 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1581.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.041577 (E_RNA) where: Base-Base interactions energy: -1067.456 where: short stacking energy: -450.647 Base-Backbone interact. energy: -3.406 local terms energy: -514.179739 where: bonds (distance) C4'-P energy: -88.066 bonds (distance) P-C4' energy: -108.345 flat angles C4'-P-C4' energy: -125.187 flat angles P-C4'-P energy: -70.455 tors. eta vs tors. theta energy: -122.127 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1518.134695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.134695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.827842 (E_RNA) where: Base-Base interactions energy: -1072.521 where: short stacking energy: -436.558 Base-Backbone interact. energy: 0.748 local terms energy: -451.055143 where: bonds (distance) C4'-P energy: -96.415 bonds (distance) P-C4' energy: -72.501 flat angles C4'-P-C4' energy: -93.657 flat angles P-C4'-P energy: -58.306 tors. eta vs tors. theta energy: -130.176 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2247.890908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.890908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.603803 (E_RNA) where: Base-Base interactions energy: -1560.226 where: short stacking energy: -650.111 Base-Backbone interact. energy: 1.623 local terms energy: -692.001156 where: bonds (distance) C4'-P energy: -123.353 bonds (distance) P-C4' energy: -122.322 flat angles C4'-P-C4' energy: -146.105 flat angles P-C4'-P energy: -100.783 tors. eta vs tors. theta energy: -199.439 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2169.467614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.467614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.427753 (E_RNA) where: Base-Base interactions energy: -1486.963 where: short stacking energy: -603.590 Base-Backbone interact. energy: -0.346 local terms energy: -683.118620 where: bonds (distance) C4'-P energy: -122.437 bonds (distance) P-C4' energy: -118.886 flat angles C4'-P-C4' energy: -140.421 flat angles P-C4'-P energy: -97.788 tors. eta vs tors. theta energy: -203.585 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2114.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.736504 (E_RNA) where: Base-Base interactions energy: -1464.194 where: short stacking energy: -598.463 Base-Backbone interact. energy: -2.833 local terms energy: -649.709344 where: bonds (distance) C4'-P energy: -122.258 bonds (distance) P-C4' energy: -109.450 flat angles C4'-P-C4' energy: -144.320 flat angles P-C4'-P energy: -87.590 tors. eta vs tors. theta energy: -186.091 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1976.994331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.994331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.224634 (E_RNA) where: Base-Base interactions energy: -1370.563 where: short stacking energy: -554.483 Base-Backbone interact. energy: 0.012 local terms energy: -608.673541 where: bonds (distance) C4'-P energy: -98.036 bonds (distance) P-C4' energy: -130.973 flat angles C4'-P-C4' energy: -114.778 flat angles P-C4'-P energy: -94.601 tors. eta vs tors. theta energy: -170.285 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1952.983724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.983724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.445583 (E_RNA) where: Base-Base interactions energy: -1349.861 where: short stacking energy: -560.128 Base-Backbone interact. energy: -0.177 local terms energy: -605.407531 where: bonds (distance) C4'-P energy: -112.010 bonds (distance) P-C4' energy: -105.583 flat angles C4'-P-C4' energy: -133.166 flat angles P-C4'-P energy: -83.824 tors. eta vs tors. theta energy: -170.825 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1912.250008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.250008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.348889 (E_RNA) where: Base-Base interactions energy: -1318.475 where: short stacking energy: -543.469 Base-Backbone interact. energy: 6.101 local terms energy: -602.975258 where: bonds (distance) C4'-P energy: -102.618 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -128.727 flat angles P-C4'-P energy: -86.135 tors. eta vs tors. theta energy: -175.467 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: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1756.810505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.810505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.563826 (E_RNA) where: Base-Base interactions energy: -1211.383 where: short stacking energy: -523.282 Base-Backbone interact. energy: -5.069 local terms energy: -546.111006 where: bonds (distance) C4'-P energy: -98.005 bonds (distance) P-C4' energy: -98.992 flat angles C4'-P-C4' energy: -116.813 flat angles P-C4'-P energy: -78.512 tors. eta vs tors. theta energy: -153.788 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1624.045980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.045980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.331121 (E_RNA) where: Base-Base interactions energy: -1109.463 where: short stacking energy: -446.475 Base-Backbone interact. energy: -2.114 local terms energy: -515.754796 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -95.236 flat angles C4'-P-C4' energy: -118.178 flat angles P-C4'-P energy: -66.820 tors. eta vs tors. theta energy: -132.679 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1543.813953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.813953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.128966 (E_RNA) where: Base-Base interactions energy: -1029.772 where: short stacking energy: -424.314 Base-Backbone interact. energy: -1.875 local terms energy: -516.481499 where: bonds (distance) C4'-P energy: -120.741 bonds (distance) P-C4' energy: -97.124 flat angles C4'-P-C4' energy: -116.703 flat angles P-C4'-P energy: -65.412 tors. eta vs tors. theta energy: -116.502 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1469.076057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.076057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.760410 (E_RNA) where: Base-Base interactions energy: -995.881 where: short stacking energy: -401.628 Base-Backbone interact. energy: -0.185 local terms energy: -483.694007 where: bonds (distance) C4'-P energy: -99.551 bonds (distance) P-C4' energy: -101.519 flat angles C4'-P-C4' energy: -94.910 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -111.660 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2251.980544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.980544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.624175 (E_RNA) where: Base-Base interactions energy: -1578.263 where: short stacking energy: -651.721 Base-Backbone interact. energy: -3.593 local terms energy: -672.768298 where: bonds (distance) C4'-P energy: -123.476 bonds (distance) P-C4' energy: -124.224 flat angles C4'-P-C4' energy: -137.270 flat angles P-C4'-P energy: -86.865 tors. eta vs tors. theta energy: -200.934 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: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2199.049460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.049460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.390982 (E_RNA) where: Base-Base interactions energy: -1509.972 where: short stacking energy: -632.263 Base-Backbone interact. energy: -0.082 local terms energy: -690.336295 where: bonds (distance) C4'-P energy: -119.983 bonds (distance) P-C4' energy: -127.697 flat angles C4'-P-C4' energy: -149.832 flat angles P-C4'-P energy: -94.204 tors. eta vs tors. theta energy: -198.621 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2095.194100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.194100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.614227 (E_RNA) where: Base-Base interactions energy: -1424.049 where: short stacking energy: -593.917 Base-Backbone interact. energy: -4.023 local terms energy: -669.542555 where: bonds (distance) C4'-P energy: -115.864 bonds (distance) P-C4' energy: -130.447 flat angles C4'-P-C4' energy: -133.631 flat angles P-C4'-P energy: -95.610 tors. eta vs tors. theta energy: -193.991 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1964.569148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.569148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.084925 (E_RNA) where: Base-Base interactions energy: -1343.425 where: short stacking energy: -565.662 Base-Backbone interact. energy: -1.555 local terms energy: -622.105766 where: bonds (distance) C4'-P energy: -115.703 bonds (distance) P-C4' energy: -113.272 flat angles C4'-P-C4' energy: -136.838 flat angles P-C4'-P energy: -83.067 tors. eta vs tors. theta energy: -173.227 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1962.073451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.073451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.313040 (E_RNA) where: Base-Base interactions energy: -1354.718 where: short stacking energy: -551.318 Base-Backbone interact. energy: -2.313 local terms energy: -609.282570 where: bonds (distance) C4'-P energy: -103.531 bonds (distance) P-C4' energy: -116.756 flat angles C4'-P-C4' energy: -133.581 flat angles P-C4'-P energy: -75.889 tors. eta vs tors. theta energy: -179.526 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: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1855.783481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.783481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.015109 (E_RNA) where: Base-Base interactions energy: -1279.074 where: short stacking energy: -526.930 Base-Backbone interact. energy: -0.947 local terms energy: -578.994608 where: bonds (distance) C4'-P energy: -94.019 bonds (distance) P-C4' energy: -119.139 flat angles C4'-P-C4' energy: -133.774 flat angles P-C4'-P energy: -75.695 tors. eta vs tors. theta energy: -156.368 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1747.659483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.659483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.293256 (E_RNA) where: Base-Base interactions energy: -1203.735 where: short stacking energy: -508.704 Base-Backbone interact. energy: -0.638 local terms energy: -546.920117 where: bonds (distance) C4'-P energy: -89.135 bonds (distance) P-C4' energy: -106.841 flat angles C4'-P-C4' energy: -132.236 flat angles P-C4'-P energy: -77.704 tors. eta vs tors. theta energy: -141.004 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1686.610990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.610990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.927869 (E_RNA) where: Base-Base interactions energy: -1171.622 where: short stacking energy: -488.005 Base-Backbone interact. energy: -3.807 local terms energy: -513.498138 where: bonds (distance) C4'-P energy: -87.634 bonds (distance) P-C4' energy: -98.707 flat angles C4'-P-C4' energy: -100.233 flat angles P-C4'-P energy: -87.169 tors. eta vs tors. theta energy: -139.755 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: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1574.143668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.143668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.713050 (E_RNA) where: Base-Base interactions energy: -1064.764 where: short stacking energy: -440.237 Base-Backbone interact. energy: 0.309 local terms energy: -513.258851 where: bonds (distance) C4'-P energy: -101.051 bonds (distance) P-C4' energy: -95.609 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -69.357 tors. eta vs tors. theta energy: -121.052 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1490.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.335813 (E_RNA) where: Base-Base interactions energy: -1005.030 where: short stacking energy: -417.559 Base-Backbone interact. energy: 4.682 local terms energy: -494.987430 where: bonds (distance) C4'-P energy: -94.238 bonds (distance) P-C4' energy: -105.190 flat angles C4'-P-C4' energy: -109.859 flat angles P-C4'-P energy: -65.904 tors. eta vs tors. theta energy: -119.796 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2285.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.387320 (E_RNA) where: Base-Base interactions energy: -1590.261 where: short stacking energy: -640.895 Base-Backbone interact. energy: -4.509 local terms energy: -692.616840 where: bonds (distance) C4'-P energy: -123.466 bonds (distance) P-C4' energy: -127.024 flat angles C4'-P-C4' energy: -142.146 flat angles P-C4'-P energy: -102.431 tors. eta vs tors. theta energy: -197.550 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2213.387986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.387986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.277109 (E_RNA) where: Base-Base interactions energy: -1531.581 where: short stacking energy: -628.187 Base-Backbone interact. energy: -3.023 local terms energy: -680.672635 where: bonds (distance) C4'-P energy: -113.540 bonds (distance) P-C4' energy: -123.460 flat angles C4'-P-C4' energy: -138.337 flat angles P-C4'-P energy: -99.319 tors. eta vs tors. theta energy: -206.016 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: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2086.599124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.599124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.378399 (E_RNA) where: Base-Base interactions energy: -1409.618 where: short stacking energy: -613.370 Base-Backbone interact. energy: -2.251 local terms energy: -677.508489 where: bonds (distance) C4'-P energy: -105.178 bonds (distance) P-C4' energy: -130.503 flat angles C4'-P-C4' energy: -139.908 flat angles P-C4'-P energy: -101.682 tors. eta vs tors. theta energy: -200.237 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2004.237258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.237258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.894111 (E_RNA) where: Base-Base interactions energy: -1366.398 where: short stacking energy: -574.023 Base-Backbone interact. energy: 0.284 local terms energy: -641.779507 where: bonds (distance) C4'-P energy: -113.543 bonds (distance) P-C4' energy: -120.468 flat angles C4'-P-C4' energy: -142.263 flat angles P-C4'-P energy: -83.837 tors. eta vs tors. theta energy: -181.668 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: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1896.335098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.335098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.026067 (E_RNA) where: Base-Base interactions energy: -1289.312 where: short stacking energy: -533.217 Base-Backbone interact. energy: -2.410 local terms energy: -607.303184 where: bonds (distance) C4'-P energy: -110.280 bonds (distance) P-C4' energy: -127.500 flat angles C4'-P-C4' energy: -115.528 flat angles P-C4'-P energy: -82.827 tors. eta vs tors. theta energy: -171.167 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: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1909.793943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.793943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.837163 (E_RNA) where: Base-Base interactions energy: -1317.041 where: short stacking energy: -542.178 Base-Backbone interact. energy: -2.982 local terms energy: -594.814991 where: bonds (distance) C4'-P energy: -111.477 bonds (distance) P-C4' energy: -117.237 flat angles C4'-P-C4' energy: -129.844 flat angles P-C4'-P energy: -68.500 tors. eta vs tors. theta energy: -167.757 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: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1721.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.055220 (E_RNA) where: Base-Base interactions energy: -1152.249 where: short stacking energy: -475.071 Base-Backbone interact. energy: -2.141 local terms energy: -570.665452 where: bonds (distance) C4'-P energy: -122.771 bonds (distance) P-C4' energy: -98.875 flat angles C4'-P-C4' energy: -122.782 flat angles P-C4'-P energy: -82.286 tors. eta vs tors. theta energy: -143.951 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: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1668.687815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.687815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.476580 (E_RNA) where: Base-Base interactions energy: -1158.675 where: short stacking energy: -467.754 Base-Backbone interact. energy: -3.262 local terms energy: -508.540287 where: bonds (distance) C4'-P energy: -82.092 bonds (distance) P-C4' energy: -107.241 flat angles C4'-P-C4' energy: -117.838 flat angles P-C4'-P energy: -72.423 tors. eta vs tors. theta energy: -128.947 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1571.961380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.961380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.686395 (E_RNA) where: Base-Base interactions energy: -1059.113 where: short stacking energy: -416.534 Base-Backbone interact. energy: -0.163 local terms energy: -516.410107 where: bonds (distance) C4'-P energy: -99.744 bonds (distance) P-C4' energy: -111.409 flat angles C4'-P-C4' energy: -121.446 flat angles P-C4'-P energy: -69.522 tors. eta vs tors. theta energy: -114.289 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: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1523.806386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.806386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.337993 (E_RNA) where: Base-Base interactions energy: -1024.544 where: short stacking energy: -412.646 Base-Backbone interact. energy: -1.386 local terms energy: -502.408725 where: bonds (distance) C4'-P energy: -81.244 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -105.079 flat angles P-C4'-P energy: -78.911 tors. eta vs tors. theta energy: -129.661 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2254.272961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.272961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.358264 (E_RNA) where: Base-Base interactions energy: -1560.811 where: short stacking energy: -632.481 Base-Backbone interact. energy: -2.802 local terms energy: -693.744462 where: bonds (distance) C4'-P energy: -112.294 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -98.911 tors. eta vs tors. theta energy: -202.788 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2190.642381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.642381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.751972 (E_RNA) where: Base-Base interactions energy: -1525.780 where: short stacking energy: -628.940 Base-Backbone interact. energy: 0.489 local terms energy: -668.461511 where: bonds (distance) C4'-P energy: -122.298 bonds (distance) P-C4' energy: -118.114 flat angles C4'-P-C4' energy: -135.905 flat angles P-C4'-P energy: -95.667 tors. eta vs tors. theta energy: -196.477 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2040.313457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.313457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.101828 (E_RNA) where: Base-Base interactions energy: -1404.555 where: short stacking energy: -592.994 Base-Backbone interact. energy: -4.097 local terms energy: -635.450199 where: bonds (distance) C4'-P energy: -113.690 bonds (distance) P-C4' energy: -125.370 flat angles C4'-P-C4' energy: -129.583 flat angles P-C4'-P energy: -75.760 tors. eta vs tors. theta energy: -191.047 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2008.850815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.850815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.163493 (E_RNA) where: Base-Base interactions energy: -1376.589 where: short stacking energy: -586.677 Base-Backbone interact. energy: -0.456 local terms energy: -635.118551 where: bonds (distance) C4'-P energy: -106.562 bonds (distance) P-C4' energy: -122.022 flat angles C4'-P-C4' energy: -125.077 flat angles P-C4'-P energy: -90.698 tors. eta vs tors. theta energy: -190.758 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1990.180559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.180559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.926078 (E_RNA) where: Base-Base interactions energy: -1365.944 where: short stacking energy: -547.348 Base-Backbone interact. energy: -1.036 local terms energy: -630.945915 where: bonds (distance) C4'-P energy: -130.616 bonds (distance) P-C4' energy: -115.557 flat angles C4'-P-C4' energy: -121.165 flat angles P-C4'-P energy: -89.029 tors. eta vs tors. theta energy: -174.578 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1836.113704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.113704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.665923 (E_RNA) where: Base-Base interactions energy: -1288.897 where: short stacking energy: -544.166 Base-Backbone interact. energy: -2.995 local terms energy: -547.773473 where: bonds (distance) C4'-P energy: -103.771 bonds (distance) P-C4' energy: -85.156 flat angles C4'-P-C4' energy: -120.770 flat angles P-C4'-P energy: -72.791 tors. eta vs tors. theta energy: -165.286 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1695.335399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.335399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.965414 (E_RNA) where: Base-Base interactions energy: -1166.312 where: short stacking energy: -484.985 Base-Backbone interact. energy: -2.063 local terms energy: -531.590153 where: bonds (distance) C4'-P energy: -93.364 bonds (distance) P-C4' energy: -111.150 flat angles C4'-P-C4' energy: -113.338 flat angles P-C4'-P energy: -72.603 tors. eta vs tors. theta energy: -141.135 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: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1657.785023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.785023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.973336 (E_RNA) where: Base-Base interactions energy: -1125.615 where: short stacking energy: -470.254 Base-Backbone interact. energy: -1.109 local terms energy: -538.249116 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -111.926 flat angles C4'-P-C4' energy: -123.870 flat angles P-C4'-P energy: -75.386 tors. eta vs tors. theta energy: -145.424 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1609.093844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.093844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.460646 (E_RNA) where: Base-Base interactions energy: -1094.103 where: short stacking energy: -450.338 Base-Backbone interact. energy: -4.097 local terms energy: -516.261032 where: bonds (distance) C4'-P energy: -102.200 bonds (distance) P-C4' energy: -103.590 flat angles C4'-P-C4' energy: -114.373 flat angles P-C4'-P energy: -63.590 tors. eta vs tors. theta energy: -132.507 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: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1534.209087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.209087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.335437 (E_RNA) where: Base-Base interactions energy: -1047.426 where: short stacking energy: -437.392 Base-Backbone interact. energy: -1.495 local terms energy: -489.415240 where: bonds (distance) C4'-P energy: -102.529 bonds (distance) P-C4' energy: -96.152 flat angles C4'-P-C4' energy: -95.050 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -122.638 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: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2228.626300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.626300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.747991 (E_RNA) where: Base-Base interactions energy: -1549.008 where: short stacking energy: -656.012 Base-Backbone interact. energy: -0.732 local terms energy: -681.008021 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -122.880 flat angles C4'-P-C4' energy: -136.283 flat angles P-C4'-P energy: -108.157 tors. eta vs tors. theta energy: -198.499 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2174.461824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.461824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.858388 (E_RNA) where: Base-Base interactions energy: -1516.222 where: short stacking energy: -616.379 Base-Backbone interact. energy: -1.614 local terms energy: -658.022028 where: bonds (distance) C4'-P energy: -119.721 bonds (distance) P-C4' energy: -115.080 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -92.723 tors. eta vs tors. theta energy: -189.872 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2097.083194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.083194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.986487 (E_RNA) where: Base-Base interactions energy: -1440.889 where: short stacking energy: -609.275 Base-Backbone interact. energy: -0.791 local terms energy: -657.306108 where: bonds (distance) C4'-P energy: -118.090 bonds (distance) P-C4' energy: -107.709 flat angles C4'-P-C4' energy: -140.439 flat angles P-C4'-P energy: -91.938 tors. eta vs tors. theta energy: -199.130 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2014.937719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.937719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.484257 (E_RNA) where: Base-Base interactions energy: -1381.114 where: short stacking energy: -565.338 Base-Backbone interact. energy: -1.008 local terms energy: -636.362833 where: bonds (distance) C4'-P energy: -119.249 bonds (distance) P-C4' energy: -118.043 flat angles C4'-P-C4' energy: -130.841 flat angles P-C4'-P energy: -84.811 tors. eta vs tors. theta energy: -183.419 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1987.928542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.928542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.538898 (E_RNA) where: Base-Base interactions energy: -1372.041 where: short stacking energy: -562.711 Base-Backbone interact. energy: -2.085 local terms energy: -616.412107 where: bonds (distance) C4'-P energy: -99.527 bonds (distance) P-C4' energy: -107.479 flat angles C4'-P-C4' energy: -132.370 flat angles P-C4'-P energy: -97.293 tors. eta vs tors. theta energy: -179.743 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1857.564457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.564457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.795067 (E_RNA) where: Base-Base interactions energy: -1295.834 where: short stacking energy: -552.192 Base-Backbone interact. energy: -2.664 local terms energy: -562.296999 where: bonds (distance) C4'-P energy: -92.474 bonds (distance) P-C4' energy: -97.661 flat angles C4'-P-C4' energy: -114.537 flat angles P-C4'-P energy: -79.690 tors. eta vs tors. theta energy: -177.935 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1793.465478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.465478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.075485 (E_RNA) where: Base-Base interactions energy: -1245.968 where: short stacking energy: -504.945 Base-Backbone interact. energy: -1.093 local terms energy: -551.014467 where: bonds (distance) C4'-P energy: -101.401 bonds (distance) P-C4' energy: -100.902 flat angles C4'-P-C4' energy: -121.930 flat angles P-C4'-P energy: -70.633 tors. eta vs tors. theta energy: -156.149 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1648.898108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.898108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.844996 (E_RNA) where: Base-Base interactions energy: -1132.012 where: short stacking energy: -455.688 Base-Backbone interact. energy: -2.517 local terms energy: -517.315596 where: bonds (distance) C4'-P energy: -75.234 bonds (distance) P-C4' energy: -103.217 flat angles C4'-P-C4' energy: -126.948 flat angles P-C4'-P energy: -78.553 tors. eta vs tors. theta energy: -133.364 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1568.852609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.852609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.861236 (E_RNA) where: Base-Base interactions energy: -1064.425 where: short stacking energy: -440.942 Base-Backbone interact. energy: 0.319 local terms energy: -508.755380 where: bonds (distance) C4'-P energy: -96.214 bonds (distance) P-C4' energy: -108.336 flat angles C4'-P-C4' energy: -108.433 flat angles P-C4'-P energy: -69.131 tors. eta vs tors. theta energy: -126.642 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1500.067387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.067387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.441803 (E_RNA) where: Base-Base interactions energy: -1004.767 where: short stacking energy: -393.024 Base-Backbone interact. energy: -4.586 local terms energy: -495.088622 where: bonds (distance) C4'-P energy: -96.929 bonds (distance) P-C4' energy: -105.394 flat angles C4'-P-C4' energy: -113.068 flat angles P-C4'-P energy: -74.326 tors. eta vs tors. theta energy: -105.371 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2241.023433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.023433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.815178 (E_RNA) where: Base-Base interactions energy: -1555.322 where: short stacking energy: -650.153 Base-Backbone interact. energy: -0.270 local terms energy: -688.223588 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -127.128 flat angles C4'-P-C4' energy: -142.709 flat angles P-C4'-P energy: -96.537 tors. eta vs tors. theta energy: -200.983 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: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2209.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.886576 (E_RNA) where: Base-Base interactions energy: -1544.637 where: short stacking energy: -629.599 Base-Backbone interact. energy: 0.667 local terms energy: -666.916795 where: bonds (distance) C4'-P energy: -112.429 bonds (distance) P-C4' energy: -123.783 flat angles C4'-P-C4' energy: -147.254 flat angles P-C4'-P energy: -92.915 tors. eta vs tors. theta energy: -190.536 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2012.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.233432 (E_RNA) where: Base-Base interactions energy: -1396.489 where: short stacking energy: -575.678 Base-Backbone interact. energy: -0.943 local terms energy: -618.801611 where: bonds (distance) C4'-P energy: -112.783 bonds (distance) P-C4' energy: -107.444 flat angles C4'-P-C4' energy: -127.716 flat angles P-C4'-P energy: -88.508 tors. eta vs tors. theta energy: -182.351 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2004.858288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.858288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.979825 (E_RNA) where: Base-Base interactions energy: -1366.592 where: short stacking energy: -550.346 Base-Backbone interact. energy: -3.275 local terms energy: -637.112970 where: bonds (distance) C4'-P energy: -103.453 bonds (distance) P-C4' energy: -122.241 flat angles C4'-P-C4' energy: -132.891 flat angles P-C4'-P energy: -95.662 tors. eta vs tors. theta energy: -182.867 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1940.722954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.722954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.242074 (E_RNA) where: Base-Base interactions energy: -1345.778 where: short stacking energy: -544.610 Base-Backbone interact. energy: -0.355 local terms energy: -599.109429 where: bonds (distance) C4'-P energy: -118.997 bonds (distance) P-C4' energy: -109.664 flat angles C4'-P-C4' energy: -117.421 flat angles P-C4'-P energy: -78.787 tors. eta vs tors. theta energy: -174.240 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1892.505227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.505227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.266538 (E_RNA) where: Base-Base interactions energy: -1305.625 where: short stacking energy: -534.376 Base-Backbone interact. energy: -0.798 local terms energy: -589.843571 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -102.477 flat angles C4'-P-C4' energy: -127.901 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -168.462 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1812.601393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.601393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.806827 (E_RNA) where: Base-Base interactions energy: -1256.838 where: short stacking energy: -519.438 Base-Backbone interact. energy: -1.607 local terms energy: -558.360922 where: bonds (distance) C4'-P energy: -96.823 bonds (distance) P-C4' energy: -100.254 flat angles C4'-P-C4' energy: -124.276 flat angles P-C4'-P energy: -66.680 tors. eta vs tors. theta energy: -170.327 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1759.947317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.947317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.362263 (E_RNA) where: Base-Base interactions energy: -1211.952 where: short stacking energy: -503.258 Base-Backbone interact. energy: -1.294 local terms energy: -550.116800 where: bonds (distance) C4'-P energy: -98.578 bonds (distance) P-C4' energy: -83.935 flat angles C4'-P-C4' energy: -125.775 flat angles P-C4'-P energy: -83.259 tors. eta vs tors. theta energy: -158.571 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: 274 Temperature: 1.300000 Total energy: -1580.535373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.535373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.921815 (E_RNA) where: Base-Base interactions energy: -1098.996 where: short stacking energy: -447.743 Base-Backbone interact. energy: 3.361 local terms energy: -493.286976 where: bonds (distance) C4'-P energy: -89.405 bonds (distance) P-C4' energy: -113.123 flat angles C4'-P-C4' energy: -106.488 flat angles P-C4'-P energy: -66.663 tors. eta vs tors. theta energy: -117.608 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1507.928682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.928682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.115126 (E_RNA) where: Base-Base interactions energy: -1019.012 where: short stacking energy: -412.429 Base-Backbone interact. energy: -0.201 local terms energy: -494.901752 where: bonds (distance) C4'-P energy: -94.111 bonds (distance) P-C4' energy: -91.352 flat angles C4'-P-C4' energy: -128.213 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -117.911 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2246.197580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.197580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.480096 (E_RNA) where: Base-Base interactions energy: -1553.682 where: short stacking energy: -643.826 Base-Backbone interact. energy: -4.444 local terms energy: -691.354159 where: bonds (distance) C4'-P energy: -111.326 bonds (distance) P-C4' energy: -134.077 flat angles C4'-P-C4' energy: -138.902 flat angles P-C4'-P energy: -97.701 tors. eta vs tors. theta energy: -209.348 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2194.815630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.815630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.627380 (E_RNA) where: Base-Base interactions energy: -1523.611 where: short stacking energy: -633.366 Base-Backbone interact. energy: -2.625 local terms energy: -670.391650 where: bonds (distance) C4'-P energy: -118.951 bonds (distance) P-C4' energy: -122.363 flat angles C4'-P-C4' energy: -141.575 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -191.707 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2045.451553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.451553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.980227 (E_RNA) where: Base-Base interactions energy: -1408.091 where: short stacking energy: -561.910 Base-Backbone interact. energy: -2.531 local terms energy: -638.358348 where: bonds (distance) C4'-P energy: -115.240 bonds (distance) P-C4' energy: -118.989 flat angles C4'-P-C4' energy: -138.458 flat angles P-C4'-P energy: -88.381 tors. eta vs tors. theta energy: -177.291 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2064.683301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.683301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.340773 (E_RNA) where: Base-Base interactions energy: -1430.354 where: short stacking energy: -609.554 Base-Backbone interact. energy: -3.206 local terms energy: -634.781158 where: bonds (distance) C4'-P energy: -104.451 bonds (distance) P-C4' energy: -125.286 flat angles C4'-P-C4' energy: -125.009 flat angles P-C4'-P energy: -89.807 tors. eta vs tors. theta energy: -190.228 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: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1955.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.708477 (E_RNA) where: Base-Base interactions energy: -1355.307 where: short stacking energy: -560.777 Base-Backbone interact. energy: -0.434 local terms energy: -605.967660 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -101.374 flat angles C4'-P-C4' energy: -134.813 flat angles P-C4'-P energy: -83.168 tors. eta vs tors. theta energy: -182.950 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1904.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.355796 (E_RNA) where: Base-Base interactions energy: -1330.592 where: short stacking energy: -546.323 Base-Backbone interact. energy: 0.858 local terms energy: -579.622153 where: bonds (distance) C4'-P energy: -89.202 bonds (distance) P-C4' energy: -115.907 flat angles C4'-P-C4' energy: -127.645 flat angles P-C4'-P energy: -82.198 tors. eta vs tors. theta energy: -164.671 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: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1793.585346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.585346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.729406 (E_RNA) where: Base-Base interactions energy: -1251.766 where: short stacking energy: -493.667 Base-Backbone interact. energy: 0.048 local terms energy: -546.011183 where: bonds (distance) C4'-P energy: -101.750 bonds (distance) P-C4' energy: -100.821 flat angles C4'-P-C4' energy: -113.618 flat angles P-C4'-P energy: -69.813 tors. eta vs tors. theta energy: -160.009 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1700.037552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.037552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.855593 (E_RNA) where: Base-Base interactions energy: -1144.927 where: short stacking energy: -487.899 Base-Backbone interact. energy: 3.959 local terms energy: -564.887552 where: bonds (distance) C4'-P energy: -102.298 bonds (distance) P-C4' energy: -94.722 flat angles C4'-P-C4' energy: -124.356 flat angles P-C4'-P energy: -84.255 tors. eta vs tors. theta energy: -159.256 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: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1588.851116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.851116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.774308 (E_RNA) where: Base-Base interactions energy: -1116.070 where: short stacking energy: -446.528 Base-Backbone interact. energy: 1.251 local terms energy: -478.955195 where: bonds (distance) C4'-P energy: -94.976 bonds (distance) P-C4' energy: -74.217 flat angles C4'-P-C4' energy: -103.451 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -124.258 Dist. restrs. and SS energy: 4.923 (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: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1509.227062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.227062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.240150 (E_RNA) where: Base-Base interactions energy: -1030.466 where: short stacking energy: -436.983 Base-Backbone interact. energy: -1.775 local terms energy: -486.998568 where: bonds (distance) C4'-P energy: -92.433 bonds (distance) P-C4' energy: -86.676 flat angles C4'-P-C4' energy: -112.966 flat angles P-C4'-P energy: -63.572 tors. eta vs tors. theta energy: -131.352 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2226.713193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.713193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.388814 (E_RNA) where: Base-Base interactions energy: -1548.553 where: short stacking energy: -633.636 Base-Backbone interact. energy: -3.698 local terms energy: -677.138241 where: bonds (distance) C4'-P energy: -115.842 bonds (distance) P-C4' energy: -118.621 flat angles C4'-P-C4' energy: -142.224 flat angles P-C4'-P energy: -100.076 tors. eta vs tors. theta energy: -200.376 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2189.470540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.470540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.759047 (E_RNA) where: Base-Base interactions energy: -1499.740 where: short stacking energy: -610.195 Base-Backbone interact. energy: -2.300 local terms energy: -689.718451 where: bonds (distance) C4'-P energy: -123.568 bonds (distance) P-C4' energy: -123.607 flat angles C4'-P-C4' energy: -148.446 flat angles P-C4'-P energy: -99.547 tors. eta vs tors. theta energy: -194.549 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2060.706116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.706116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.124693 (E_RNA) where: Base-Base interactions energy: -1441.803 where: short stacking energy: -593.222 Base-Backbone interact. energy: -2.711 local terms energy: -618.610228 where: bonds (distance) C4'-P energy: -109.966 bonds (distance) P-C4' energy: -108.723 flat angles C4'-P-C4' energy: -134.197 flat angles P-C4'-P energy: -79.026 tors. eta vs tors. theta energy: -186.699 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1982.864777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.864777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.859176 (E_RNA) where: Base-Base interactions energy: -1385.408 where: short stacking energy: -587.004 Base-Backbone interact. energy: -2.617 local terms energy: -603.834900 where: bonds (distance) C4'-P energy: -91.313 bonds (distance) P-C4' energy: -107.915 flat angles C4'-P-C4' energy: -134.759 flat angles P-C4'-P energy: -90.114 tors. eta vs tors. theta energy: -179.734 Dist. restrs. and SS energy: 8.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1932.343808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.343808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.781162 (E_RNA) where: Base-Base interactions energy: -1330.354 where: short stacking energy: -567.147 Base-Backbone interact. energy: -2.489 local terms energy: -602.937928 where: bonds (distance) C4'-P energy: -104.495 bonds (distance) P-C4' energy: -106.640 flat angles C4'-P-C4' energy: -137.656 flat angles P-C4'-P energy: -85.140 tors. eta vs tors. theta energy: -169.007 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: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1855.964103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.964103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.751410 (E_RNA) where: Base-Base interactions energy: -1294.961 where: short stacking energy: -536.702 Base-Backbone interact. energy: -1.792 local terms energy: -561.998098 where: bonds (distance) C4'-P energy: -91.147 bonds (distance) P-C4' energy: -107.702 flat angles C4'-P-C4' energy: -124.053 flat angles P-C4'-P energy: -76.316 tors. eta vs tors. theta energy: -162.781 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1815.557915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.557915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.847993 (E_RNA) where: Base-Base interactions energy: -1260.923 where: short stacking energy: -522.028 Base-Backbone interact. energy: 0.199 local terms energy: -560.124505 where: bonds (distance) C4'-P energy: -105.997 bonds (distance) P-C4' energy: -107.577 flat angles C4'-P-C4' energy: -125.647 flat angles P-C4'-P energy: -67.883 tors. eta vs tors. theta energy: -153.021 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1644.757205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.708525 (E_RNA) where: Base-Base interactions energy: -1165.148 where: short stacking energy: -463.783 Base-Backbone interact. energy: -3.699 local terms energy: -478.862158 where: bonds (distance) C4'-P energy: -72.557 bonds (distance) P-C4' energy: -107.655 flat angles C4'-P-C4' energy: -110.546 flat angles P-C4'-P energy: -62.618 tors. eta vs tors. theta energy: -125.486 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1595.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.408775 (E_RNA) where: Base-Base interactions energy: -1108.494 where: short stacking energy: -464.293 Base-Backbone interact. energy: -1.955 local terms energy: -491.959619 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -68.021 flat angles C4'-P-C4' energy: -103.650 flat angles P-C4'-P energy: -78.850 tors. eta vs tors. theta energy: -143.050 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1438.309424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.309424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.390672 (E_RNA) where: Base-Base interactions energy: -1002.694 where: short stacking energy: -405.147 Base-Backbone interact. energy: 10.176 local terms energy: -452.872760 where: bonds (distance) C4'-P energy: -92.999 bonds (distance) P-C4' energy: -97.068 flat angles C4'-P-C4' energy: -95.962 flat angles P-C4'-P energy: -56.795 tors. eta vs tors. theta energy: -110.049 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2227.879886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.879886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.271928 (E_RNA) where: Base-Base interactions energy: -1549.269 where: short stacking energy: -617.188 Base-Backbone interact. energy: -1.917 local terms energy: -679.085831 where: bonds (distance) C4'-P energy: -110.838 bonds (distance) P-C4' energy: -133.188 flat angles C4'-P-C4' energy: -143.349 flat angles P-C4'-P energy: -94.402 tors. eta vs tors. theta energy: -197.310 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2196.813166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.813166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.338288 (E_RNA) where: Base-Base interactions energy: -1516.800 where: short stacking energy: -623.031 Base-Backbone interact. energy: -0.995 local terms energy: -681.543666 where: bonds (distance) C4'-P energy: -116.693 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -133.418 flat angles P-C4'-P energy: -103.309 tors. eta vs tors. theta energy: -200.104 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2071.065243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.065243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.959821 (E_RNA) where: Base-Base interactions energy: -1434.529 where: short stacking energy: -604.275 Base-Backbone interact. energy: -3.129 local terms energy: -638.301225 where: bonds (distance) C4'-P energy: -129.737 bonds (distance) P-C4' energy: -109.915 flat angles C4'-P-C4' energy: -124.867 flat angles P-C4'-P energy: -81.969 tors. eta vs tors. theta energy: -191.812 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1994.219771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.219771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.990576 (E_RNA) where: Base-Base interactions energy: -1374.878 where: short stacking energy: -558.353 Base-Backbone interact. energy: -2.752 local terms energy: -618.360153 where: bonds (distance) C4'-P energy: -108.521 bonds (distance) P-C4' energy: -111.649 flat angles C4'-P-C4' energy: -128.620 flat angles P-C4'-P energy: -95.095 tors. eta vs tors. theta energy: -174.475 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1961.114086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.114086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.196658 (E_RNA) where: Base-Base interactions energy: -1321.476 where: short stacking energy: -567.435 Base-Backbone interact. energy: -5.420 local terms energy: -638.300679 where: bonds (distance) C4'-P energy: -99.254 bonds (distance) P-C4' energy: -122.626 flat angles C4'-P-C4' energy: -131.468 flat angles P-C4'-P energy: -100.008 tors. eta vs tors. theta energy: -184.944 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: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1819.197368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.197368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.949767 (E_RNA) where: Base-Base interactions energy: -1246.009 where: short stacking energy: -519.418 Base-Backbone interact. energy: -2.610 local terms energy: -573.330564 where: bonds (distance) C4'-P energy: -99.375 bonds (distance) P-C4' energy: -121.307 flat angles C4'-P-C4' energy: -117.746 flat angles P-C4'-P energy: -86.509 tors. eta vs tors. theta energy: -148.393 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1754.314126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.314126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.946603 (E_RNA) where: Base-Base interactions energy: -1197.275 where: short stacking energy: -498.395 Base-Backbone interact. energy: -4.315 local terms energy: -557.356786 where: bonds (distance) C4'-P energy: -109.940 bonds (distance) P-C4' energy: -103.899 flat angles C4'-P-C4' energy: -116.642 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -153.134 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1666.402770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.402770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.110403 (E_RNA) where: Base-Base interactions energy: -1132.162 where: short stacking energy: -460.714 Base-Backbone interact. energy: 4.822 local terms energy: -542.770070 where: bonds (distance) C4'-P energy: -96.143 bonds (distance) P-C4' energy: -105.322 flat angles C4'-P-C4' energy: -124.553 flat angles P-C4'-P energy: -75.161 tors. eta vs tors. theta energy: -141.591 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1607.682170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.682170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.601149 (E_RNA) where: Base-Base interactions energy: -1099.861 where: short stacking energy: -473.059 Base-Backbone interact. energy: -1.891 local terms energy: -508.848704 where: bonds (distance) C4'-P energy: -110.865 bonds (distance) P-C4' energy: -89.541 flat angles C4'-P-C4' energy: -93.195 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -133.861 Dist. restrs. and SS energy: 2.919 (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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1520.407658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.407658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.642436 (E_RNA) where: Base-Base interactions energy: -1058.798 where: short stacking energy: -424.968 Base-Backbone interact. energy: 0.396 local terms energy: -468.240295 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -104.930 flat angles C4'-P-C4' energy: -95.267 flat angles P-C4'-P energy: -53.297 tors. eta vs tors. theta energy: -131.569 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2270.663296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.663296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.533313 (E_RNA) where: Base-Base interactions energy: -1594.564 where: short stacking energy: -649.444 Base-Backbone interact. energy: -3.222 local terms energy: -674.747391 where: bonds (distance) C4'-P energy: -116.897 bonds (distance) P-C4' energy: -122.129 flat angles C4'-P-C4' energy: -142.359 flat angles P-C4'-P energy: -94.757 tors. eta vs tors. theta energy: -198.605 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2146.121884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.121884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.531588 (E_RNA) where: Base-Base interactions energy: -1487.715 where: short stacking energy: -629.388 Base-Backbone interact. energy: 2.693 local terms energy: -662.509401 where: bonds (distance) C4'-P energy: -105.870 bonds (distance) P-C4' energy: -121.194 flat angles C4'-P-C4' energy: -144.040 flat angles P-C4'-P energy: -94.797 tors. eta vs tors. theta energy: -196.609 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: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2055.543874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.543874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.203483 (E_RNA) where: Base-Base interactions energy: -1410.890 where: short stacking energy: -566.344 Base-Backbone interact. energy: 0.126 local terms energy: -647.440030 where: bonds (distance) C4'-P energy: -114.865 bonds (distance) P-C4' energy: -116.986 flat angles C4'-P-C4' energy: -141.382 flat angles P-C4'-P energy: -104.768 tors. eta vs tors. theta energy: -169.440 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1999.673598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.673598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.757568 (E_RNA) where: Base-Base interactions energy: -1362.011 where: short stacking energy: -574.660 Base-Backbone interact. energy: -4.343 local terms energy: -635.404416 where: bonds (distance) C4'-P energy: -123.690 bonds (distance) P-C4' energy: -115.723 flat angles C4'-P-C4' energy: -138.473 flat angles P-C4'-P energy: -79.331 tors. eta vs tors. theta energy: -178.188 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1955.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.653370 (E_RNA) where: Base-Base interactions energy: -1352.714 where: short stacking energy: -573.140 Base-Backbone interact. energy: 2.619 local terms energy: -607.558548 where: bonds (distance) C4'-P energy: -119.140 bonds (distance) P-C4' energy: -107.711 flat angles C4'-P-C4' energy: -128.201 flat angles P-C4'-P energy: -72.246 tors. eta vs tors. theta energy: -180.260 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1817.741693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.741693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.441583 (E_RNA) where: Base-Base interactions energy: -1251.826 where: short stacking energy: -512.292 Base-Backbone interact. energy: -3.308 local terms energy: -566.307857 where: bonds (distance) C4'-P energy: -88.436 bonds (distance) P-C4' energy: -111.026 flat angles C4'-P-C4' energy: -127.146 flat angles P-C4'-P energy: -80.294 tors. eta vs tors. theta energy: -159.405 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1753.943527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.943527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.362427 (E_RNA) where: Base-Base interactions energy: -1199.774 where: short stacking energy: -505.841 Base-Backbone interact. energy: 0.242 local terms energy: -557.830737 where: bonds (distance) C4'-P energy: -102.442 bonds (distance) P-C4' energy: -98.951 flat angles C4'-P-C4' energy: -127.395 flat angles P-C4'-P energy: -67.275 tors. eta vs tors. theta energy: -161.768 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1658.179926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.095473 (E_RNA) where: Base-Base interactions energy: -1121.861 where: short stacking energy: -466.091 Base-Backbone interact. energy: -1.802 local terms energy: -536.432227 where: bonds (distance) C4'-P energy: -109.621 bonds (distance) P-C4' energy: -103.560 flat angles C4'-P-C4' energy: -121.994 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -142.627 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1592.170417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.170417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.035335 (E_RNA) where: Base-Base interactions energy: -1076.338 where: short stacking energy: -442.501 Base-Backbone interact. energy: -2.758 local terms energy: -516.938413 where: bonds (distance) C4'-P energy: -104.205 bonds (distance) P-C4' energy: -91.717 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -69.981 tors. eta vs tors. theta energy: -131.712 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1539.104416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.104416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.085956 (E_RNA) where: Base-Base interactions energy: -1067.066 where: short stacking energy: -441.867 Base-Backbone interact. energy: 3.829 local terms energy: -479.848847 where: bonds (distance) C4'-P energy: -95.895 bonds (distance) P-C4' energy: -77.968 flat angles C4'-P-C4' energy: -109.756 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -122.115 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2251.365064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.365064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.288948 (E_RNA) where: Base-Base interactions energy: -1567.263 where: short stacking energy: -650.491 Base-Backbone interact. energy: -3.218 local terms energy: -682.808128 where: bonds (distance) C4'-P energy: -126.204 bonds (distance) P-C4' energy: -122.431 flat angles C4'-P-C4' energy: -150.443 flat angles P-C4'-P energy: -88.924 tors. eta vs tors. theta energy: -194.807 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2152.444232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.444232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.091350 (E_RNA) where: Base-Base interactions energy: -1499.525 where: short stacking energy: -636.772 Base-Backbone interact. energy: -0.718 local terms energy: -654.848604 where: bonds (distance) C4'-P energy: -118.165 bonds (distance) P-C4' energy: -114.319 flat angles C4'-P-C4' energy: -137.097 flat angles P-C4'-P energy: -78.130 tors. eta vs tors. theta energy: -207.137 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2089.568508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.568508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.655442 (E_RNA) where: Base-Base interactions energy: -1442.147 where: short stacking energy: -584.399 Base-Backbone interact. energy: -0.687 local terms energy: -650.822368 where: bonds (distance) C4'-P energy: -119.282 bonds (distance) P-C4' energy: -111.232 flat angles C4'-P-C4' energy: -135.015 flat angles P-C4'-P energy: -93.680 tors. eta vs tors. theta energy: -191.613 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2001.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.579093 (E_RNA) where: Base-Base interactions energy: -1363.540 where: short stacking energy: -577.203 Base-Backbone interact. energy: -3.514 local terms energy: -635.524746 where: bonds (distance) C4'-P energy: -104.830 bonds (distance) P-C4' energy: -110.398 flat angles C4'-P-C4' energy: -143.027 flat angles P-C4'-P energy: -86.864 tors. eta vs tors. theta energy: -190.405 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1997.417293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.417293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.121938 (E_RNA) where: Base-Base interactions energy: -1366.850 where: short stacking energy: -572.940 Base-Backbone interact. energy: 0.084 local terms energy: -633.355839 where: bonds (distance) C4'-P energy: -117.429 bonds (distance) P-C4' energy: -106.186 flat angles C4'-P-C4' energy: -131.946 flat angles P-C4'-P energy: -85.766 tors. eta vs tors. theta energy: -192.028 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1857.052941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.052941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.527987 (E_RNA) where: Base-Base interactions energy: -1257.435 where: short stacking energy: -521.838 Base-Backbone interact. energy: 7.006 local terms energy: -608.099153 where: bonds (distance) C4'-P energy: -115.438 bonds (distance) P-C4' energy: -105.880 flat angles C4'-P-C4' energy: -127.774 flat angles P-C4'-P energy: -91.637 tors. eta vs tors. theta energy: -167.369 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1781.009795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.009795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.028488 (E_RNA) where: Base-Base interactions energy: -1225.529 where: short stacking energy: -508.627 Base-Backbone interact. energy: 4.621 local terms energy: -562.120794 where: bonds (distance) C4'-P energy: -89.816 bonds (distance) P-C4' energy: -93.178 flat angles C4'-P-C4' energy: -120.472 flat angles P-C4'-P energy: -94.677 tors. eta vs tors. theta energy: -163.978 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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1598.592608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.592608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.152605 (E_RNA) where: Base-Base interactions energy: -1106.727 where: short stacking energy: -459.223 Base-Backbone interact. energy: -2.611 local terms energy: -497.815349 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -95.196 flat angles C4'-P-C4' energy: -107.262 flat angles P-C4'-P energy: -69.227 tors. eta vs tors. theta energy: -132.278 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1578.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.385345 (E_RNA) where: Base-Base interactions energy: -1054.865 where: short stacking energy: -449.765 Base-Backbone interact. energy: 2.774 local terms energy: -532.294464 where: bonds (distance) C4'-P energy: -100.555 bonds (distance) P-C4' energy: -109.866 flat angles C4'-P-C4' energy: -106.434 flat angles P-C4'-P energy: -88.257 tors. eta vs tors. theta energy: -127.183 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1523.118988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.118988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.286776 (E_RNA) where: Base-Base interactions energy: -1063.082 where: short stacking energy: -428.163 Base-Backbone interact. energy: 0.539 local terms energy: -462.743658 where: bonds (distance) C4'-P energy: -94.287 bonds (distance) P-C4' energy: -92.213 flat angles C4'-P-C4' energy: -99.995 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -122.988 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2228.540295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.540295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.755105 (E_RNA) where: Base-Base interactions energy: -1531.943 where: short stacking energy: -617.177 Base-Backbone interact. energy: -3.100 local terms energy: -695.711295 where: bonds (distance) C4'-P energy: -128.370 bonds (distance) P-C4' energy: -119.582 flat angles C4'-P-C4' energy: -150.211 flat angles P-C4'-P energy: -98.663 tors. eta vs tors. theta energy: -198.886 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2184.553439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.553439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.987507 (E_RNA) where: Base-Base interactions energy: -1538.111 where: short stacking energy: -630.450 Base-Backbone interact. energy: -4.166 local terms energy: -644.711332 where: bonds (distance) C4'-P energy: -106.899 bonds (distance) P-C4' energy: -130.110 flat angles C4'-P-C4' energy: -131.290 flat angles P-C4'-P energy: -78.951 tors. eta vs tors. theta energy: -197.462 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2128.598034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.598034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.141265 (E_RNA) where: Base-Base interactions energy: -1452.057 where: short stacking energy: -596.038 Base-Backbone interact. energy: -3.989 local terms energy: -675.094809 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -112.941 flat angles C4'-P-C4' energy: -145.190 flat angles P-C4'-P energy: -93.799 tors. eta vs tors. theta energy: -192.631 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1939.663265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.663265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.959835 (E_RNA) where: Base-Base interactions energy: -1308.765 where: short stacking energy: -550.259 Base-Backbone interact. energy: 2.389 local terms energy: -638.584138 where: bonds (distance) C4'-P energy: -126.325 bonds (distance) P-C4' energy: -126.727 flat angles C4'-P-C4' energy: -131.242 flat angles P-C4'-P energy: -88.678 tors. eta vs tors. theta energy: -165.612 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2026.621840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.621840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.848345 (E_RNA) where: Base-Base interactions energy: -1397.900 where: short stacking energy: -605.733 Base-Backbone interact. energy: -1.214 local terms energy: -629.734719 where: bonds (distance) C4'-P energy: -118.431 bonds (distance) P-C4' energy: -102.402 flat angles C4'-P-C4' energy: -137.440 flat angles P-C4'-P energy: -84.229 tors. eta vs tors. theta energy: -187.233 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1834.844195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.844195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.635707 (E_RNA) where: Base-Base interactions energy: -1236.822 where: short stacking energy: -497.918 Base-Backbone interact. energy: -1.413 local terms energy: -598.400680 where: bonds (distance) C4'-P energy: -110.680 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -126.218 flat angles P-C4'-P energy: -88.433 tors. eta vs tors. theta energy: -162.790 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: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1770.708420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.447864 (E_RNA) where: Base-Base interactions energy: -1223.168 where: short stacking energy: -507.496 Base-Backbone interact. energy: -1.378 local terms energy: -552.901628 where: bonds (distance) C4'-P energy: -103.256 bonds (distance) P-C4' energy: -99.859 flat angles C4'-P-C4' energy: -123.832 flat angles P-C4'-P energy: -71.263 tors. eta vs tors. theta energy: -154.691 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1585.080397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.080397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.792731 (E_RNA) where: Base-Base interactions energy: -1091.971 where: short stacking energy: -446.695 Base-Backbone interact. energy: 0.401 local terms energy: -497.222824 where: bonds (distance) C4'-P energy: -81.874 bonds (distance) P-C4' energy: -127.633 flat angles C4'-P-C4' energy: -117.018 flat angles P-C4'-P energy: -57.113 tors. eta vs tors. theta energy: -113.585 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1585.050071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.050071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.593809 (E_RNA) where: Base-Base interactions energy: -1099.348 where: short stacking energy: -444.850 Base-Backbone interact. energy: -0.858 local terms energy: -488.387355 where: bonds (distance) C4'-P energy: -108.583 bonds (distance) P-C4' energy: -106.446 flat angles C4'-P-C4' energy: -99.064 flat angles P-C4'-P energy: -65.456 tors. eta vs tors. theta energy: -108.839 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: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1547.864318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.864318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.590216 (E_RNA) where: Base-Base interactions energy: -1056.596 where: short stacking energy: -412.204 Base-Backbone interact. energy: -1.457 local terms energy: -494.537130 where: bonds (distance) C4'-P energy: -85.612 bonds (distance) P-C4' energy: -100.552 flat angles C4'-P-C4' energy: -121.552 flat angles P-C4'-P energy: -71.321 tors. eta vs tors. theta energy: -115.500 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: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2237.710709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.710709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.646804 (E_RNA) where: Base-Base interactions energy: -1551.304 where: short stacking energy: -638.120 Base-Backbone interact. energy: -3.239 local terms energy: -685.103493 where: bonds (distance) C4'-P energy: -126.235 bonds (distance) P-C4' energy: -126.854 flat angles C4'-P-C4' energy: -144.034 flat angles P-C4'-P energy: -93.243 tors. eta vs tors. theta energy: -194.738 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2188.484931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.484931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.838836 (E_RNA) where: Base-Base interactions energy: -1519.061 where: short stacking energy: -633.005 Base-Backbone interact. energy: -1.848 local terms energy: -669.930319 where: bonds (distance) C4'-P energy: -109.132 bonds (distance) P-C4' energy: -116.975 flat angles C4'-P-C4' energy: -152.065 flat angles P-C4'-P energy: -97.211 tors. eta vs tors. theta energy: -194.548 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2070.316124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.316124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.995720 (E_RNA) where: Base-Base interactions energy: -1420.440 where: short stacking energy: -589.484 Base-Backbone interact. energy: -3.146 local terms energy: -649.410066 where: bonds (distance) C4'-P energy: -110.580 bonds (distance) P-C4' energy: -128.295 flat angles C4'-P-C4' energy: -133.945 flat angles P-C4'-P energy: -87.478 tors. eta vs tors. theta energy: -189.111 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: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2065.700785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.700785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.938940 (E_RNA) where: Base-Base interactions energy: -1428.060 where: short stacking energy: -606.589 Base-Backbone interact. energy: -0.765 local terms energy: -639.114153 where: bonds (distance) C4'-P energy: -102.775 bonds (distance) P-C4' energy: -101.281 flat angles C4'-P-C4' energy: -141.000 flat angles P-C4'-P energy: -97.224 tors. eta vs tors. theta energy: -196.834 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1929.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.443397 (E_RNA) where: Base-Base interactions energy: -1290.560 where: short stacking energy: -562.732 Base-Backbone interact. energy: -0.266 local terms energy: -642.616794 where: bonds (distance) C4'-P energy: -116.054 bonds (distance) P-C4' energy: -117.185 flat angles C4'-P-C4' energy: -137.398 flat angles P-C4'-P energy: -90.490 tors. eta vs tors. theta energy: -181.490 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1862.766201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.766201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.683880 (E_RNA) where: Base-Base interactions energy: -1297.787 where: short stacking energy: -551.535 Base-Backbone interact. energy: -1.352 local terms energy: -569.545155 where: bonds (distance) C4'-P energy: -106.003 bonds (distance) P-C4' energy: -93.046 flat angles C4'-P-C4' energy: -124.743 flat angles P-C4'-P energy: -80.586 tors. eta vs tors. theta energy: -165.168 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1797.261401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.261401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.049044 (E_RNA) where: Base-Base interactions energy: -1253.088 where: short stacking energy: -530.978 Base-Backbone interact. energy: 0.476 local terms energy: -547.437176 where: bonds (distance) C4'-P energy: -96.600 bonds (distance) P-C4' energy: -110.309 flat angles C4'-P-C4' energy: -111.543 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -156.783 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: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1661.506793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.506793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.870720 (E_RNA) where: Base-Base interactions energy: -1145.383 where: short stacking energy: -472.570 Base-Backbone interact. energy: -2.656 local terms energy: -520.832258 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -107.075 flat angles C4'-P-C4' energy: -113.283 flat angles P-C4'-P energy: -74.893 tors. eta vs tors. theta energy: -131.253 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1570.835434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.835434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.059659 (E_RNA) where: Base-Base interactions energy: -1085.820 where: short stacking energy: -448.169 Base-Backbone interact. energy: 3.875 local terms energy: -493.114060 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -84.332 flat angles C4'-P-C4' energy: -101.839 flat angles P-C4'-P energy: -67.605 tors. eta vs tors. theta energy: -148.575 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1455.100292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.100292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.632630 (E_RNA) where: Base-Base interactions energy: -1016.629 where: short stacking energy: -421.815 Base-Backbone interact. energy: 1.878 local terms energy: -447.881150 where: bonds (distance) C4'-P energy: -85.742 bonds (distance) P-C4' energy: -80.336 flat angles C4'-P-C4' energy: -98.738 flat angles P-C4'-P energy: -63.617 tors. eta vs tors. theta energy: -119.448 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2213.952686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.952686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.866555 (E_RNA) where: Base-Base interactions energy: -1551.333 where: short stacking energy: -618.331 Base-Backbone interact. energy: -3.073 local terms energy: -661.460719 where: bonds (distance) C4'-P energy: -113.181 bonds (distance) P-C4' energy: -118.737 flat angles C4'-P-C4' energy: -151.433 flat angles P-C4'-P energy: -93.428 tors. eta vs tors. theta energy: -184.682 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2176.530894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.530894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.220765 (E_RNA) where: Base-Base interactions energy: -1496.123 where: short stacking energy: -619.396 Base-Backbone interact. energy: -2.973 local terms energy: -681.124654 where: bonds (distance) C4'-P energy: -123.008 bonds (distance) P-C4' energy: -116.000 flat angles C4'-P-C4' energy: -148.916 flat angles P-C4'-P energy: -95.156 tors. eta vs tors. theta energy: -198.045 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2095.357157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.357157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.668490 (E_RNA) where: Base-Base interactions energy: -1479.423 where: short stacking energy: -617.072 Base-Backbone interact. energy: -3.505 local terms energy: -614.740150 where: bonds (distance) C4'-P energy: -118.156 bonds (distance) P-C4' energy: -95.979 flat angles C4'-P-C4' energy: -127.609 flat angles P-C4'-P energy: -82.473 tors. eta vs tors. theta energy: -190.522 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2031.814752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.814752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.629360 (E_RNA) where: Base-Base interactions energy: -1377.361 where: short stacking energy: -571.361 Base-Backbone interact. energy: 0.589 local terms energy: -656.857489 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -120.001 flat angles C4'-P-C4' energy: -147.704 flat angles P-C4'-P energy: -81.928 tors. eta vs tors. theta energy: -192.367 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1908.920450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.920450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.693021 (E_RNA) where: Base-Base interactions energy: -1288.642 where: short stacking energy: -550.195 Base-Backbone interact. energy: -1.160 local terms energy: -624.891854 where: bonds (distance) C4'-P energy: -123.317 bonds (distance) P-C4' energy: -109.323 flat angles C4'-P-C4' energy: -129.807 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -177.474 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1877.984319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.984319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.341960 (E_RNA) where: Base-Base interactions energy: -1292.457 where: short stacking energy: -531.636 Base-Backbone interact. energy: 0.071 local terms energy: -588.955842 where: bonds (distance) C4'-P energy: -99.938 bonds (distance) P-C4' energy: -108.325 flat angles C4'-P-C4' energy: -116.582 flat angles P-C4'-P energy: -82.858 tors. eta vs tors. theta energy: -181.253 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1695.410385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.410385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.787327 (E_RNA) where: Base-Base interactions energy: -1165.779 where: short stacking energy: -486.311 Base-Backbone interact. energy: -1.769 local terms energy: -531.239968 where: bonds (distance) C4'-P energy: -98.303 bonds (distance) P-C4' energy: -99.588 flat angles C4'-P-C4' energy: -110.160 flat angles P-C4'-P energy: -73.472 tors. eta vs tors. theta energy: -149.717 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1629.917652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.917652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.293984 (E_RNA) where: Base-Base interactions energy: -1094.456 where: short stacking energy: -444.103 Base-Backbone interact. energy: -3.176 local terms energy: -536.662715 where: bonds (distance) C4'-P energy: -108.202 bonds (distance) P-C4' energy: -110.442 flat angles C4'-P-C4' energy: -114.856 flat angles P-C4'-P energy: -75.158 tors. eta vs tors. theta energy: -128.003 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1562.785595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.785595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.453398 (E_RNA) where: Base-Base interactions energy: -1070.057 where: short stacking energy: -437.817 Base-Backbone interact. energy: 2.653 local terms energy: -499.049242 where: bonds (distance) C4'-P energy: -86.644 bonds (distance) P-C4' energy: -103.150 flat angles C4'-P-C4' energy: -114.237 flat angles P-C4'-P energy: -66.708 tors. eta vs tors. theta energy: -128.311 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: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1429.440823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.440823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.621868 (E_RNA) where: Base-Base interactions energy: -985.162 where: short stacking energy: -408.693 Base-Backbone interact. energy: 0.370 local terms energy: -458.829784 where: bonds (distance) C4'-P energy: -88.429 bonds (distance) P-C4' energy: -104.751 flat angles C4'-P-C4' energy: -104.904 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -106.710 Dist. restrs. and SS energy: 14.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2230.795673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.795673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.936377 (E_RNA) where: Base-Base interactions energy: -1563.957 where: short stacking energy: -632.645 Base-Backbone interact. energy: -3.846 local terms energy: -665.132836 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -125.885 flat angles C4'-P-C4' energy: -137.550 flat angles P-C4'-P energy: -89.629 tors. eta vs tors. theta energy: -192.343 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2202.714047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.714047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.010780 (E_RNA) where: Base-Base interactions energy: -1508.211 where: short stacking energy: -631.617 Base-Backbone interact. energy: -2.993 local terms energy: -693.806287 where: bonds (distance) C4'-P energy: -115.470 bonds (distance) P-C4' energy: -131.709 flat angles C4'-P-C4' energy: -149.862 flat angles P-C4'-P energy: -100.018 tors. eta vs tors. theta energy: -196.748 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2102.366771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.366771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.711223 (E_RNA) where: Base-Base interactions energy: -1449.103 where: short stacking energy: -601.876 Base-Backbone interact. energy: -3.314 local terms energy: -652.293945 where: bonds (distance) C4'-P energy: -127.979 bonds (distance) P-C4' energy: -118.301 flat angles C4'-P-C4' energy: -128.776 flat angles P-C4'-P energy: -88.586 tors. eta vs tors. theta energy: -188.651 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2038.384966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.384966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.588920 (E_RNA) where: Base-Base interactions energy: -1411.877 where: short stacking energy: -589.709 Base-Backbone interact. energy: -2.585 local terms energy: -625.127581 where: bonds (distance) C4'-P energy: -114.046 bonds (distance) P-C4' energy: -110.199 flat angles C4'-P-C4' energy: -130.261 flat angles P-C4'-P energy: -82.829 tors. eta vs tors. theta energy: -187.792 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1917.632273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.632273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.350120 (E_RNA) where: Base-Base interactions energy: -1320.050 where: short stacking energy: -558.381 Base-Backbone interact. energy: 0.864 local terms energy: -603.163592 where: bonds (distance) C4'-P energy: -114.537 bonds (distance) P-C4' energy: -96.894 flat angles C4'-P-C4' energy: -133.040 flat angles P-C4'-P energy: -82.233 tors. eta vs tors. theta energy: -176.460 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1814.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.006794 (E_RNA) where: Base-Base interactions energy: -1228.196 where: short stacking energy: -511.054 Base-Backbone interact. energy: -3.220 local terms energy: -587.591281 where: bonds (distance) C4'-P energy: -113.188 bonds (distance) P-C4' energy: -108.275 flat angles C4'-P-C4' energy: -128.865 flat angles P-C4'-P energy: -76.590 tors. eta vs tors. theta energy: -160.673 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1751.710041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.710041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.309730 (E_RNA) where: Base-Base interactions energy: -1204.618 where: short stacking energy: -492.642 Base-Backbone interact. energy: -2.088 local terms energy: -551.603071 where: bonds (distance) C4'-P energy: -109.365 bonds (distance) P-C4' energy: -92.597 flat angles C4'-P-C4' energy: -124.665 flat angles P-C4'-P energy: -70.394 tors. eta vs tors. theta energy: -154.582 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: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1673.497608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.497608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.811607 (E_RNA) where: Base-Base interactions energy: -1132.516 where: short stacking energy: -467.099 Base-Backbone interact. energy: -1.228 local terms energy: -544.067331 where: bonds (distance) C4'-P energy: -105.384 bonds (distance) P-C4' energy: -107.251 flat angles C4'-P-C4' energy: -107.712 flat angles P-C4'-P energy: -68.998 tors. eta vs tors. theta energy: -154.722 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1575.692503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.692503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.893082 (E_RNA) where: Base-Base interactions energy: -1077.621 where: short stacking energy: -454.343 Base-Backbone interact. energy: -1.344 local terms energy: -502.928094 where: bonds (distance) C4'-P energy: -85.500 bonds (distance) P-C4' energy: -92.012 flat angles C4'-P-C4' energy: -113.456 flat angles P-C4'-P energy: -74.701 tors. eta vs tors. theta energy: -137.259 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: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1509.340647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.340647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.206751 (E_RNA) where: Base-Base interactions energy: -1049.245 where: short stacking energy: -439.729 Base-Backbone interact. energy: -1.341 local terms energy: -461.619847 where: bonds (distance) C4'-P energy: -84.321 bonds (distance) P-C4' energy: -105.361 flat angles C4'-P-C4' energy: -97.011 flat angles P-C4'-P energy: -72.093 tors. eta vs tors. theta energy: -102.833 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2250.970675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.970675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.477906 (E_RNA) where: Base-Base interactions energy: -1559.261 where: short stacking energy: -629.146 Base-Backbone interact. energy: -2.312 local terms energy: -690.904904 where: bonds (distance) C4'-P energy: -128.395 bonds (distance) P-C4' energy: -123.756 flat angles C4'-P-C4' energy: -145.072 flat angles P-C4'-P energy: -93.628 tors. eta vs tors. theta energy: -200.053 Dist. restrs. and SS energy: 1.507 (S_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: 284 Temperature: 0.950000 Total energy: -2178.838391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.838391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.417036 (E_RNA) where: Base-Base interactions energy: -1533.207 where: short stacking energy: -629.061 Base-Backbone interact. energy: 4.323 local terms energy: -652.533421 where: bonds (distance) C4'-P energy: -116.556 bonds (distance) P-C4' energy: -115.265 flat angles C4'-P-C4' energy: -131.801 flat angles P-C4'-P energy: -82.699 tors. eta vs tors. theta energy: -206.212 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2068.184588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.184588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.599408 (E_RNA) where: Base-Base interactions energy: -1446.458 where: short stacking energy: -602.823 Base-Backbone interact. energy: -2.347 local terms energy: -621.794213 where: bonds (distance) C4'-P energy: -116.295 bonds (distance) P-C4' energy: -111.028 flat angles C4'-P-C4' energy: -127.687 flat angles P-C4'-P energy: -85.500 tors. eta vs tors. theta energy: -181.284 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2059.191585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.191585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.805841 (E_RNA) where: Base-Base interactions energy: -1419.573 where: short stacking energy: -603.712 Base-Backbone interact. energy: 2.348 local terms energy: -644.580405 where: bonds (distance) C4'-P energy: -116.590 bonds (distance) P-C4' energy: -109.043 flat angles C4'-P-C4' energy: -135.435 flat angles P-C4'-P energy: -88.225 tors. eta vs tors. theta energy: -195.286 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: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1918.872458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.872458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.596546 (E_RNA) where: Base-Base interactions energy: -1323.926 where: short stacking energy: -529.416 Base-Backbone interact. energy: -1.654 local terms energy: -597.016907 where: bonds (distance) C4'-P energy: -100.200 bonds (distance) P-C4' energy: -117.599 flat angles C4'-P-C4' energy: -131.704 flat angles P-C4'-P energy: -84.433 tors. eta vs tors. theta energy: -163.080 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1831.097207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.097207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.172059 (E_RNA) where: Base-Base interactions energy: -1218.497 where: short stacking energy: -527.867 Base-Backbone interact. energy: -5.033 local terms energy: -612.642265 where: bonds (distance) C4'-P energy: -107.088 bonds (distance) P-C4' energy: -117.765 flat angles C4'-P-C4' energy: -116.773 flat angles P-C4'-P energy: -98.018 tors. eta vs tors. theta energy: -172.998 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1713.033929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.033929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.921188 (E_RNA) where: Base-Base interactions energy: -1194.917 where: short stacking energy: -511.948 Base-Backbone interact. energy: 2.114 local terms energy: -525.118051 where: bonds (distance) C4'-P energy: -102.361 bonds (distance) P-C4' energy: -93.566 flat angles C4'-P-C4' energy: -103.932 flat angles P-C4'-P energy: -67.402 tors. eta vs tors. theta energy: -157.857 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1620.570956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.570956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.507217 (E_RNA) where: Base-Base interactions energy: -1105.475 where: short stacking energy: -456.858 Base-Backbone interact. energy: 0.863 local terms energy: -519.894803 where: bonds (distance) C4'-P energy: -83.880 bonds (distance) P-C4' energy: -104.360 flat angles C4'-P-C4' energy: -122.156 flat angles P-C4'-P energy: -74.469 tors. eta vs tors. theta energy: -135.031 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1567.083316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.083316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.486504 (E_RNA) where: Base-Base interactions energy: -1091.891 where: short stacking energy: -447.652 Base-Backbone interact. energy: -2.862 local terms energy: -477.733212 where: bonds (distance) C4'-P energy: -82.160 bonds (distance) P-C4' energy: -95.965 flat angles C4'-P-C4' energy: -115.152 flat angles P-C4'-P energy: -62.206 tors. eta vs tors. theta energy: -122.250 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1542.873847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.873847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.705640 (E_RNA) where: Base-Base interactions energy: -1060.998 where: short stacking energy: -425.989 Base-Backbone interact. energy: 2.699 local terms energy: -486.406969 where: bonds (distance) C4'-P energy: -93.117 bonds (distance) P-C4' energy: -106.015 flat angles C4'-P-C4' energy: -106.674 flat angles P-C4'-P energy: -64.283 tors. eta vs tors. theta energy: -116.317 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: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2244.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.781522 (E_RNA) where: Base-Base interactions energy: -1550.117 where: short stacking energy: -644.720 Base-Backbone interact. energy: 0.914 local terms energy: -697.577667 where: bonds (distance) C4'-P energy: -130.140 bonds (distance) P-C4' energy: -121.011 flat angles C4'-P-C4' energy: -140.787 flat angles P-C4'-P energy: -98.935 tors. eta vs tors. theta energy: -206.705 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2174.342326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.342326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.773410 (E_RNA) where: Base-Base interactions energy: -1486.806 where: short stacking energy: -613.310 Base-Backbone interact. energy: -3.012 local terms energy: -687.955644 where: bonds (distance) C4'-P energy: -116.791 bonds (distance) P-C4' energy: -126.844 flat angles C4'-P-C4' energy: -143.111 flat angles P-C4'-P energy: -96.854 tors. eta vs tors. theta energy: -204.356 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2093.827951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.827951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.421463 (E_RNA) where: Base-Base interactions energy: -1458.866 where: short stacking energy: -595.190 Base-Backbone interact. energy: -2.721 local terms energy: -634.834729 where: bonds (distance) C4'-P energy: -113.090 bonds (distance) P-C4' energy: -109.669 flat angles C4'-P-C4' energy: -135.843 flat angles P-C4'-P energy: -92.373 tors. eta vs tors. theta energy: -183.860 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2063.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.483754 (E_RNA) where: Base-Base interactions energy: -1400.265 where: short stacking energy: -599.116 Base-Backbone interact. energy: -2.590 local terms energy: -662.629132 where: bonds (distance) C4'-P energy: -127.447 bonds (distance) P-C4' energy: -135.540 flat angles C4'-P-C4' energy: -129.760 flat angles P-C4'-P energy: -73.265 tors. eta vs tors. theta energy: -196.617 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1937.040071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.040071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.354039 (E_RNA) where: Base-Base interactions energy: -1338.077 where: short stacking energy: -547.446 Base-Backbone interact. energy: -3.813 local terms energy: -598.464290 where: bonds (distance) C4'-P energy: -104.490 bonds (distance) P-C4' energy: -108.176 flat angles C4'-P-C4' energy: -132.804 flat angles P-C4'-P energy: -85.872 tors. eta vs tors. theta energy: -167.123 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1854.521897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.521897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.730913 (E_RNA) where: Base-Base interactions energy: -1271.898 where: short stacking energy: -535.531 Base-Backbone interact. energy: -1.509 local terms energy: -585.323418 where: bonds (distance) C4'-P energy: -100.561 bonds (distance) P-C4' energy: -105.930 flat angles C4'-P-C4' energy: -118.065 flat angles P-C4'-P energy: -83.563 tors. eta vs tors. theta energy: -177.204 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1716.235050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.235050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.292428 (E_RNA) where: Base-Base interactions energy: -1203.801 where: short stacking energy: -488.756 Base-Backbone interact. energy: 2.608 local terms energy: -520.099516 where: bonds (distance) C4'-P energy: -86.297 bonds (distance) P-C4' energy: -97.648 flat angles C4'-P-C4' energy: -116.481 flat angles P-C4'-P energy: -69.125 tors. eta vs tors. theta energy: -150.548 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: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1656.950030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.950030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.376488 (E_RNA) where: Base-Base interactions energy: -1151.426 where: short stacking energy: -463.197 Base-Backbone interact. energy: -0.354 local terms energy: -508.596434 where: bonds (distance) C4'-P energy: -109.475 bonds (distance) P-C4' energy: -90.244 flat angles C4'-P-C4' energy: -113.160 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -129.664 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1559.184869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.184869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.557358 (E_RNA) where: Base-Base interactions energy: -1077.001 where: short stacking energy: -469.620 Base-Backbone interact. energy: 0.023 local terms energy: -487.578872 where: bonds (distance) C4'-P energy: -98.556 bonds (distance) P-C4' energy: -79.950 flat angles C4'-P-C4' energy: -106.105 flat angles P-C4'-P energy: -64.855 tors. eta vs tors. theta energy: -138.114 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1538.560191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.560191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.323218 (E_RNA) where: Base-Base interactions energy: -1046.096 where: short stacking energy: -423.502 Base-Backbone interact. energy: -2.972 local terms energy: -495.254736 where: bonds (distance) C4'-P energy: -81.824 bonds (distance) P-C4' energy: -99.928 flat angles C4'-P-C4' energy: -111.159 flat angles P-C4'-P energy: -86.087 tors. eta vs tors. theta energy: -116.257 Dist. restrs. and SS energy: 5.763 (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: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2240.274304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.274304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.832201 (E_RNA) where: Base-Base interactions energy: -1540.948 where: short stacking energy: -651.267 Base-Backbone interact. energy: -1.490 local terms energy: -701.393771 where: bonds (distance) C4'-P energy: -120.427 bonds (distance) P-C4' energy: -124.898 flat angles C4'-P-C4' energy: -149.865 flat angles P-C4'-P energy: -98.859 tors. eta vs tors. theta energy: -207.344 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: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2194.221127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.221127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.115810 (E_RNA) where: Base-Base interactions energy: -1535.104 where: short stacking energy: -619.520 Base-Backbone interact. energy: -2.170 local terms energy: -658.841572 where: bonds (distance) C4'-P energy: -127.985 bonds (distance) P-C4' energy: -105.024 flat angles C4'-P-C4' energy: -138.460 flat angles P-C4'-P energy: -83.054 tors. eta vs tors. theta energy: -204.319 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2087.951750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.951750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.634548 (E_RNA) where: Base-Base interactions energy: -1457.125 where: short stacking energy: -605.699 Base-Backbone interact. energy: -2.703 local terms energy: -629.806957 where: bonds (distance) C4'-P energy: -110.400 bonds (distance) P-C4' energy: -112.874 flat angles C4'-P-C4' energy: -134.761 flat angles P-C4'-P energy: -85.782 tors. eta vs tors. theta energy: -185.990 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2041.906377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.906377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.723208 (E_RNA) where: Base-Base interactions energy: -1391.172 where: short stacking energy: -604.952 Base-Backbone interact. energy: 4.484 local terms energy: -658.035880 where: bonds (distance) C4'-P energy: -114.930 bonds (distance) P-C4' energy: -111.740 flat angles C4'-P-C4' energy: -140.687 flat angles P-C4'-P energy: -93.192 tors. eta vs tors. theta energy: -197.487 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: 5, replica: 9 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1924.077111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.077111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.873821 (E_RNA) where: Base-Base interactions energy: -1318.639 where: short stacking energy: -541.942 Base-Backbone interact. energy: -2.267 local terms energy: -608.967994 where: bonds (distance) C4'-P energy: -116.698 bonds (distance) P-C4' energy: -114.642 flat angles C4'-P-C4' energy: -137.430 flat angles P-C4'-P energy: -77.465 tors. eta vs tors. theta energy: -162.733 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1864.656316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.656316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.946966 (E_RNA) where: Base-Base interactions energy: -1282.855 where: short stacking energy: -554.486 Base-Backbone interact. energy: 2.365 local terms energy: -587.457578 where: bonds (distance) C4'-P energy: -98.078 bonds (distance) P-C4' energy: -119.598 flat angles C4'-P-C4' energy: -123.086 flat angles P-C4'-P energy: -76.985 tors. eta vs tors. theta energy: -169.711 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1744.712882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.712882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.935982 (E_RNA) where: Base-Base interactions energy: -1203.203 where: short stacking energy: -500.340 Base-Backbone interact. energy: -0.337 local terms energy: -543.396482 where: bonds (distance) C4'-P energy: -94.979 bonds (distance) P-C4' energy: -106.063 flat angles C4'-P-C4' energy: -113.545 flat angles P-C4'-P energy: -75.179 tors. eta vs tors. theta energy: -153.630 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1662.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.078786 (E_RNA) where: Base-Base interactions energy: -1138.846 where: short stacking energy: -474.681 Base-Backbone interact. energy: -1.224 local terms energy: -528.009165 where: bonds (distance) C4'-P energy: -94.056 bonds (distance) P-C4' energy: -102.498 flat angles C4'-P-C4' energy: -121.566 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -150.839 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: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1537.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.669643 (E_RNA) where: Base-Base interactions energy: -1032.080 where: short stacking energy: -451.779 Base-Backbone interact. energy: -1.761 local terms energy: -512.828625 where: bonds (distance) C4'-P energy: -76.368 bonds (distance) P-C4' energy: -116.289 flat angles C4'-P-C4' energy: -118.437 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -127.460 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1487.060071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.060071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.085639 (E_RNA) where: Base-Base interactions energy: -1002.862 where: short stacking energy: -408.735 Base-Backbone interact. energy: -3.513 local terms energy: -499.711061 where: bonds (distance) C4'-P energy: -88.986 bonds (distance) P-C4' energy: -110.362 flat angles C4'-P-C4' energy: -107.992 flat angles P-C4'-P energy: -68.333 tors. eta vs tors. theta energy: -124.038 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2243.027778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.027778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.966752 (E_RNA) where: Base-Base interactions energy: -1544.229 where: short stacking energy: -647.176 Base-Backbone interact. energy: -4.126 local terms energy: -698.611348 where: bonds (distance) C4'-P energy: -127.916 bonds (distance) P-C4' energy: -128.199 flat angles C4'-P-C4' energy: -143.163 flat angles P-C4'-P energy: -99.823 tors. eta vs tors. theta energy: -199.510 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2220.775146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.775146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.635859 (E_RNA) where: Base-Base interactions energy: -1528.620 where: short stacking energy: -623.295 Base-Backbone interact. energy: -3.138 local terms energy: -690.877673 where: bonds (distance) C4'-P energy: -129.224 bonds (distance) P-C4' energy: -122.802 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -85.750 tors. eta vs tors. theta energy: -210.195 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2079.655382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.655382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.856680 (E_RNA) where: Base-Base interactions energy: -1446.956 where: short stacking energy: -579.674 Base-Backbone interact. energy: -2.755 local terms energy: -631.146069 where: bonds (distance) C4'-P energy: -112.611 bonds (distance) P-C4' energy: -125.031 flat angles C4'-P-C4' energy: -130.699 flat angles P-C4'-P energy: -83.218 tors. eta vs tors. theta energy: -179.587 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2058.058048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.058048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.156122 (E_RNA) where: Base-Base interactions energy: -1418.810 where: short stacking energy: -606.947 Base-Backbone interact. energy: -1.912 local terms energy: -639.434019 where: bonds (distance) C4'-P energy: -111.831 bonds (distance) P-C4' energy: -82.938 flat angles C4'-P-C4' energy: -146.392 flat angles P-C4'-P energy: -96.848 tors. eta vs tors. theta energy: -201.425 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1898.441753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.441753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.913017 (E_RNA) where: Base-Base interactions energy: -1298.174 where: short stacking energy: -559.324 Base-Backbone interact. energy: 0.774 local terms energy: -603.513243 where: bonds (distance) C4'-P energy: -117.848 bonds (distance) P-C4' energy: -113.252 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -176.684 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: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1904.454788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.454788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.261233 (E_RNA) where: Base-Base interactions energy: -1304.160 where: short stacking energy: -544.271 Base-Backbone interact. energy: 1.581 local terms energy: -605.681633 where: bonds (distance) C4'-P energy: -103.153 bonds (distance) P-C4' energy: -107.522 flat angles C4'-P-C4' energy: -134.059 flat angles P-C4'-P energy: -81.173 tors. eta vs tors. theta energy: -179.775 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1719.131505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.131505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.061825 (E_RNA) where: Base-Base interactions energy: -1162.493 where: short stacking energy: -492.228 Base-Backbone interact. energy: -1.815 local terms energy: -562.754072 where: bonds (distance) C4'-P energy: -98.117 bonds (distance) P-C4' energy: -96.191 flat angles C4'-P-C4' energy: -130.443 flat angles P-C4'-P energy: -82.685 tors. eta vs tors. theta energy: -155.318 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1687.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.662932 (E_RNA) where: Base-Base interactions energy: -1177.780 where: short stacking energy: -489.841 Base-Backbone interact. energy: -2.840 local terms energy: -511.042418 where: bonds (distance) C4'-P energy: -107.495 bonds (distance) P-C4' energy: -100.445 flat angles C4'-P-C4' energy: -98.561 flat angles P-C4'-P energy: -64.822 tors. eta vs tors. theta energy: -139.718 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1591.613268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.613268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.073436 (E_RNA) where: Base-Base interactions energy: -1107.518 where: short stacking energy: -451.861 Base-Backbone interact. energy: -3.584 local terms energy: -484.970693 where: bonds (distance) C4'-P energy: -94.333 bonds (distance) P-C4' energy: -91.629 flat angles C4'-P-C4' energy: -104.558 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -150.714 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: 10, replica: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1461.004187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.004187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.586848 (E_RNA) where: Base-Base interactions energy: -998.760 where: short stacking energy: -404.792 Base-Backbone interact. energy: -1.253 local terms energy: -467.573883 where: bonds (distance) C4'-P energy: -88.678 bonds (distance) P-C4' energy: -98.336 flat angles C4'-P-C4' energy: -107.111 flat angles P-C4'-P energy: -54.852 tors. eta vs tors. theta energy: -118.597 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2252.389704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.389704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.087065 (E_RNA) where: Base-Base interactions energy: -1558.112 where: short stacking energy: -649.087 Base-Backbone interact. energy: -3.579 local terms energy: -693.396499 where: bonds (distance) C4'-P energy: -132.688 bonds (distance) P-C4' energy: -121.797 flat angles C4'-P-C4' energy: -147.918 flat angles P-C4'-P energy: -100.508 tors. eta vs tors. theta energy: -190.486 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: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2186.170752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.170752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.375210 (E_RNA) where: Base-Base interactions energy: -1503.331 where: short stacking energy: -645.315 Base-Backbone interact. energy: -2.406 local terms energy: -683.638310 where: bonds (distance) C4'-P energy: -116.480 bonds (distance) P-C4' energy: -118.503 flat angles C4'-P-C4' energy: -140.863 flat angles P-C4'-P energy: -97.548 tors. eta vs tors. theta energy: -210.245 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2093.663313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.663313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.510777 (E_RNA) where: Base-Base interactions energy: -1446.064 where: short stacking energy: -596.269 Base-Backbone interact. energy: -0.374 local terms energy: -650.072914 where: bonds (distance) C4'-P energy: -104.931 bonds (distance) P-C4' energy: -119.523 flat angles C4'-P-C4' energy: -135.700 flat angles P-C4'-P energy: -99.778 tors. eta vs tors. theta energy: -190.139 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: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2064.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.296409 (E_RNA) where: Base-Base interactions energy: -1409.080 where: short stacking energy: -592.720 Base-Backbone interact. energy: -2.834 local terms energy: -655.382809 where: bonds (distance) C4'-P energy: -117.648 bonds (distance) P-C4' energy: -108.691 flat angles C4'-P-C4' energy: -137.112 flat angles P-C4'-P energy: -96.884 tors. eta vs tors. theta energy: -195.048 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: 5, replica: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1961.787613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.787613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.316862 (E_RNA) where: Base-Base interactions energy: -1344.651 where: short stacking energy: -545.979 Base-Backbone interact. energy: -0.678 local terms energy: -619.987558 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -116.180 flat angles C4'-P-C4' energy: -130.917 flat angles P-C4'-P energy: -81.053 tors. eta vs tors. theta energy: -181.447 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1860.303229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.303229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.872592 (E_RNA) where: Base-Base interactions energy: -1285.569 where: short stacking energy: -531.436 Base-Backbone interact. energy: -2.198 local terms energy: -575.105388 where: bonds (distance) C4'-P energy: -122.917 bonds (distance) P-C4' energy: -115.038 flat angles C4'-P-C4' energy: -119.652 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -166.440 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1707.691925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.691925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.991874 (E_RNA) where: Base-Base interactions energy: -1175.316 where: short stacking energy: -476.102 Base-Backbone interact. energy: -0.942 local terms energy: -538.733700 where: bonds (distance) C4'-P energy: -94.825 bonds (distance) P-C4' energy: -105.145 flat angles C4'-P-C4' energy: -126.041 flat angles P-C4'-P energy: -64.875 tors. eta vs tors. theta energy: -147.849 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1664.050192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.050192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.984510 (E_RNA) where: Base-Base interactions energy: -1138.413 where: short stacking energy: -445.481 Base-Backbone interact. energy: -3.264 local terms energy: -528.308196 where: bonds (distance) C4'-P energy: -95.264 bonds (distance) P-C4' energy: -102.259 flat angles C4'-P-C4' energy: -118.184 flat angles P-C4'-P energy: -78.615 tors. eta vs tors. theta energy: -133.986 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1558.677419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.677419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.903914 (E_RNA) where: Base-Base interactions energy: -1030.836 where: short stacking energy: -420.406 Base-Backbone interact. energy: -2.386 local terms energy: -528.681919 where: bonds (distance) C4'-P energy: -85.993 bonds (distance) P-C4' energy: -102.874 flat angles C4'-P-C4' energy: -142.125 flat angles P-C4'-P energy: -68.886 tors. eta vs tors. theta energy: -128.804 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: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1514.453938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.453938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.173799 (E_RNA) where: Base-Base interactions energy: -1036.584 where: short stacking energy: -432.318 Base-Backbone interact. energy: -3.820 local terms energy: -481.769908 where: bonds (distance) C4'-P energy: -90.981 bonds (distance) P-C4' energy: -81.825 flat angles C4'-P-C4' energy: -117.041 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -114.459 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: 289 Temperature: 0.900000 Total energy: -2261.238654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.238654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.839186 (E_RNA) where: Base-Base interactions energy: -1565.714 where: short stacking energy: -655.926 Base-Backbone interact. energy: -4.022 local terms energy: -694.102549 where: bonds (distance) C4'-P energy: -119.694 bonds (distance) P-C4' energy: -128.001 flat angles C4'-P-C4' energy: -139.906 flat angles P-C4'-P energy: -99.061 tors. eta vs tors. theta energy: -207.440 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: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2173.331769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.331769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.781365 (E_RNA) where: Base-Base interactions energy: -1504.898 where: short stacking energy: -645.761 Base-Backbone interact. energy: -1.695 local terms energy: -668.188564 where: bonds (distance) C4'-P energy: -101.080 bonds (distance) P-C4' energy: -122.397 flat angles C4'-P-C4' energy: -146.370 flat angles P-C4'-P energy: -91.068 tors. eta vs tors. theta energy: -207.273 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2098.113919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.113919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.148468 (E_RNA) where: Base-Base interactions energy: -1453.145 where: short stacking energy: -586.542 Base-Backbone interact. energy: -1.815 local terms energy: -645.188636 where: bonds (distance) C4'-P energy: -111.548 bonds (distance) P-C4' energy: -121.901 flat angles C4'-P-C4' energy: -135.770 flat angles P-C4'-P energy: -92.970 tors. eta vs tors. theta energy: -183.000 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: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2024.674083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.218366 (E_RNA) where: Base-Base interactions energy: -1401.024 where: short stacking energy: -574.927 Base-Backbone interact. energy: -1.319 local terms energy: -627.875412 where: bonds (distance) C4'-P energy: -110.726 bonds (distance) P-C4' energy: -113.222 flat angles C4'-P-C4' energy: -128.277 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -195.817 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1946.833494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.833494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.184016 (E_RNA) where: Base-Base interactions energy: -1324.712 where: short stacking energy: -542.334 Base-Backbone interact. energy: -1.111 local terms energy: -626.360852 where: bonds (distance) C4'-P energy: -108.844 bonds (distance) P-C4' energy: -120.273 flat angles C4'-P-C4' energy: -140.513 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -169.853 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1859.768945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.768945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.779267 (E_RNA) where: Base-Base interactions energy: -1272.706 where: short stacking energy: -547.460 Base-Backbone interact. energy: 0.416 local terms energy: -590.489668 where: bonds (distance) C4'-P energy: -111.120 bonds (distance) P-C4' energy: -112.275 flat angles C4'-P-C4' energy: -123.455 flat angles P-C4'-P energy: -86.330 tors. eta vs tors. theta energy: -157.310 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1735.373308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.373308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.057098 (E_RNA) where: Base-Base interactions energy: -1186.245 where: short stacking energy: -496.906 Base-Backbone interact. energy: -2.901 local terms energy: -548.911291 where: bonds (distance) C4'-P energy: -102.451 bonds (distance) P-C4' energy: -104.914 flat angles C4'-P-C4' energy: -108.882 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -165.181 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: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1705.645220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.645220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.104699 (E_RNA) where: Base-Base interactions energy: -1162.666 where: short stacking energy: -468.844 Base-Backbone interact. energy: -1.679 local terms energy: -543.760201 where: bonds (distance) C4'-P energy: -108.494 bonds (distance) P-C4' energy: -98.013 flat angles C4'-P-C4' energy: -113.220 flat angles P-C4'-P energy: -90.517 tors. eta vs tors. theta energy: -133.516 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1572.609555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.609555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.145362 (E_RNA) where: Base-Base interactions energy: -1104.694 where: short stacking energy: -447.014 Base-Backbone interact. energy: 1.717 local terms energy: -480.168563 where: bonds (distance) C4'-P energy: -91.732 bonds (distance) P-C4' energy: -84.475 flat angles C4'-P-C4' energy: -109.014 flat angles P-C4'-P energy: -71.039 tors. eta vs tors. theta energy: -123.909 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1520.431518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.431518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.862552 (E_RNA) where: Base-Base interactions energy: -1080.632 where: short stacking energy: -427.535 Base-Backbone interact. energy: 2.681 local terms energy: -444.911181 where: bonds (distance) C4'-P energy: -77.165 bonds (distance) P-C4' energy: -96.170 flat angles C4'-P-C4' energy: -98.444 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -123.063 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2239.512799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.512799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.363798 (E_RNA) where: Base-Base interactions energy: -1540.201 where: short stacking energy: -646.195 Base-Backbone interact. energy: -1.234 local terms energy: -700.928518 where: bonds (distance) C4'-P energy: -122.611 bonds (distance) P-C4' energy: -131.816 flat angles C4'-P-C4' energy: -142.059 flat angles P-C4'-P energy: -100.759 tors. eta vs tors. theta energy: -203.684 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2173.208508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.208508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.822763 (E_RNA) where: Base-Base interactions energy: -1515.414 where: short stacking energy: -620.511 Base-Backbone interact. energy: -2.640 local terms energy: -658.769348 where: bonds (distance) C4'-P energy: -108.564 bonds (distance) P-C4' energy: -119.832 flat angles C4'-P-C4' energy: -132.594 flat angles P-C4'-P energy: -86.882 tors. eta vs tors. theta energy: -210.898 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2108.604923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.604923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.773037 (E_RNA) where: Base-Base interactions energy: -1471.743 where: short stacking energy: -598.718 Base-Backbone interact. energy: -2.113 local terms energy: -637.916981 where: bonds (distance) C4'-P energy: -123.395 bonds (distance) P-C4' energy: -111.211 flat angles C4'-P-C4' energy: -141.602 flat angles P-C4'-P energy: -73.073 tors. eta vs tors. theta energy: -188.635 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: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2078.638485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.638485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.218851 (E_RNA) where: Base-Base interactions energy: -1431.651 where: short stacking energy: -606.351 Base-Backbone interact. energy: -2.825 local terms energy: -646.742581 where: bonds (distance) C4'-P energy: -106.877 bonds (distance) P-C4' energy: -116.390 flat angles C4'-P-C4' energy: -136.054 flat angles P-C4'-P energy: -94.202 tors. eta vs tors. theta energy: -193.219 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1922.561666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.561666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.153093 (E_RNA) where: Base-Base interactions energy: -1317.154 where: short stacking energy: -549.631 Base-Backbone interact. energy: -2.571 local terms energy: -605.427739 where: bonds (distance) C4'-P energy: -118.477 bonds (distance) P-C4' energy: -108.195 flat angles C4'-P-C4' energy: -119.684 flat angles P-C4'-P energy: -84.470 tors. eta vs tors. theta energy: -174.603 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1823.043096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.043096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.817284 (E_RNA) where: Base-Base interactions energy: -1213.467 where: short stacking energy: -510.270 Base-Backbone interact. energy: -1.145 local terms energy: -610.204530 where: bonds (distance) C4'-P energy: -109.218 bonds (distance) P-C4' energy: -111.012 flat angles C4'-P-C4' energy: -133.276 flat angles P-C4'-P energy: -90.100 tors. eta vs tors. theta energy: -166.599 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1733.989921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.989921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.427503 (E_RNA) where: Base-Base interactions energy: -1149.376 where: short stacking energy: -502.285 Base-Backbone interact. energy: -0.690 local terms energy: -588.361752 where: bonds (distance) C4'-P energy: -106.848 bonds (distance) P-C4' energy: -107.354 flat angles C4'-P-C4' energy: -130.038 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -156.962 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1621.667884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.667884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.420066 (E_RNA) where: Base-Base interactions energy: -1127.117 where: short stacking energy: -468.595 Base-Backbone interact. energy: -1.037 local terms energy: -496.266619 where: bonds (distance) C4'-P energy: -91.181 bonds (distance) P-C4' energy: -99.721 flat angles C4'-P-C4' energy: -105.849 flat angles P-C4'-P energy: -69.323 tors. eta vs tors. theta energy: -130.193 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1622.934316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.934316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.055407 (E_RNA) where: Base-Base interactions energy: -1095.681 where: short stacking energy: -439.090 Base-Backbone interact. energy: 1.400 local terms energy: -531.774341 where: bonds (distance) C4'-P energy: -94.052 bonds (distance) P-C4' energy: -107.800 flat angles C4'-P-C4' energy: -113.078 flat angles P-C4'-P energy: -83.312 tors. eta vs tors. theta energy: -133.533 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1501.705712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.705712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.521024 (E_RNA) where: Base-Base interactions energy: -1020.526 where: short stacking energy: -428.359 Base-Backbone interact. energy: -2.255 local terms energy: -483.740148 where: bonds (distance) C4'-P energy: -79.582 bonds (distance) P-C4' energy: -95.590 flat angles C4'-P-C4' energy: -109.561 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -123.892 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: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2251.423655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.423655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.867882 (E_RNA) where: Base-Base interactions energy: -1549.111 where: short stacking energy: -656.930 Base-Backbone interact. energy: -3.854 local terms energy: -700.902834 where: bonds (distance) C4'-P energy: -126.982 bonds (distance) P-C4' energy: -117.109 flat angles C4'-P-C4' energy: -149.238 flat angles P-C4'-P energy: -101.586 tors. eta vs tors. theta energy: -205.988 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2207.270739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.270739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.522525 (E_RNA) where: Base-Base interactions energy: -1524.440 where: short stacking energy: -622.976 Base-Backbone interact. energy: -2.589 local terms energy: -682.494148 where: bonds (distance) C4'-P energy: -118.139 bonds (distance) P-C4' energy: -120.004 flat angles C4'-P-C4' energy: -140.432 flat angles P-C4'-P energy: -99.948 tors. eta vs tors. theta energy: -203.970 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2109.959049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.959049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.010075 (E_RNA) where: Base-Base interactions energy: -1467.878 where: short stacking energy: -600.432 Base-Backbone interact. energy: -5.024 local terms energy: -640.108237 where: bonds (distance) C4'-P energy: -108.332 bonds (distance) P-C4' energy: -118.700 flat angles C4'-P-C4' energy: -138.829 flat angles P-C4'-P energy: -93.176 tors. eta vs tors. theta energy: -181.071 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2082.509915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.509915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.285014 (E_RNA) where: Base-Base interactions energy: -1435.183 where: short stacking energy: -610.571 Base-Backbone interact. energy: -1.261 local terms energy: -652.840561 where: bonds (distance) C4'-P energy: -121.118 bonds (distance) P-C4' energy: -119.934 flat angles C4'-P-C4' energy: -129.427 flat angles P-C4'-P energy: -86.766 tors. eta vs tors. theta energy: -195.596 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1948.638719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.638719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.047173 (E_RNA) where: Base-Base interactions energy: -1329.668 where: short stacking energy: -545.086 Base-Backbone interact. energy: -1.660 local terms energy: -619.718512 where: bonds (distance) C4'-P energy: -113.025 bonds (distance) P-C4' energy: -112.291 flat angles C4'-P-C4' energy: -121.967 flat angles P-C4'-P energy: -88.978 tors. eta vs tors. theta energy: -183.457 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1817.804731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.804731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.688854 (E_RNA) where: Base-Base interactions energy: -1222.476 where: short stacking energy: -535.941 Base-Backbone interact. energy: -0.014 local terms energy: -598.198282 where: bonds (distance) C4'-P energy: -102.342 bonds (distance) P-C4' energy: -104.886 flat angles C4'-P-C4' energy: -130.325 flat angles P-C4'-P energy: -98.230 tors. eta vs tors. theta energy: -162.416 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1710.089194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.089194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.630717 (E_RNA) where: Base-Base interactions energy: -1164.458 where: short stacking energy: -461.445 Base-Backbone interact. energy: 2.585 local terms energy: -549.757617 where: bonds (distance) C4'-P energy: -90.045 bonds (distance) P-C4' energy: -117.914 flat angles C4'-P-C4' energy: -118.872 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -144.635 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1650.099883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.099883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.496276 (E_RNA) where: Base-Base interactions energy: -1129.404 where: short stacking energy: -464.011 Base-Backbone interact. energy: -3.314 local terms energy: -524.778207 where: bonds (distance) C4'-P energy: -93.963 bonds (distance) P-C4' energy: -101.380 flat angles C4'-P-C4' energy: -116.435 flat angles P-C4'-P energy: -56.707 tors. eta vs tors. theta energy: -156.294 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1570.361997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.361997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.567390 (E_RNA) where: Base-Base interactions energy: -1075.043 where: short stacking energy: -444.688 Base-Backbone interact. energy: -1.762 local terms energy: -497.763031 where: bonds (distance) C4'-P energy: -93.074 bonds (distance) P-C4' energy: -86.013 flat angles C4'-P-C4' energy: -123.396 flat angles P-C4'-P energy: -64.253 tors. eta vs tors. theta energy: -131.028 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1511.006029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.006029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.621338 (E_RNA) where: Base-Base interactions energy: -1050.268 where: short stacking energy: -435.631 Base-Backbone interact. energy: -3.682 local terms energy: -459.671914 where: bonds (distance) C4'-P energy: -74.336 bonds (distance) P-C4' energy: -99.966 flat angles C4'-P-C4' energy: -104.186 flat angles P-C4'-P energy: -51.400 tors. eta vs tors. theta energy: -129.785 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2247.725008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.725008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.677465 (E_RNA) where: Base-Base interactions energy: -1559.984 where: short stacking energy: -662.384 Base-Backbone interact. energy: -0.794 local terms energy: -688.898749 where: bonds (distance) C4'-P energy: -118.127 bonds (distance) P-C4' energy: -128.276 flat angles C4'-P-C4' energy: -139.905 flat angles P-C4'-P energy: -97.439 tors. eta vs tors. theta energy: -205.152 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: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2202.771648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.771648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.117438 (E_RNA) where: Base-Base interactions energy: -1514.917 where: short stacking energy: -644.416 Base-Backbone interact. energy: -1.954 local terms energy: -688.246165 where: bonds (distance) C4'-P energy: -113.987 bonds (distance) P-C4' energy: -121.969 flat angles C4'-P-C4' energy: -152.453 flat angles P-C4'-P energy: -94.179 tors. eta vs tors. theta energy: -205.659 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: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2100.547693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.547693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.945213 (E_RNA) where: Base-Base interactions energy: -1455.699 where: short stacking energy: -585.029 Base-Backbone interact. energy: 1.430 local terms energy: -652.675938 where: bonds (distance) C4'-P energy: -115.421 bonds (distance) P-C4' energy: -114.646 flat angles C4'-P-C4' energy: -136.469 flat angles P-C4'-P energy: -99.108 tors. eta vs tors. theta energy: -187.032 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2061.817378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.817378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.931025 (E_RNA) where: Base-Base interactions energy: -1421.873 where: short stacking energy: -612.727 Base-Backbone interact. energy: -0.287 local terms energy: -643.771423 where: bonds (distance) C4'-P energy: -111.487 bonds (distance) P-C4' energy: -119.847 flat angles C4'-P-C4' energy: -137.483 flat angles P-C4'-P energy: -88.680 tors. eta vs tors. theta energy: -186.274 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1925.206270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.206270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.043123 (E_RNA) where: Base-Base interactions energy: -1323.047 where: short stacking energy: -534.890 Base-Backbone interact. energy: -3.600 local terms energy: -600.396087 where: bonds (distance) C4'-P energy: -114.559 bonds (distance) P-C4' energy: -103.183 flat angles C4'-P-C4' energy: -127.841 flat angles P-C4'-P energy: -83.485 tors. eta vs tors. theta energy: -171.328 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1797.363851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.363851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.918577 (E_RNA) where: Base-Base interactions energy: -1230.348 where: short stacking energy: -530.631 Base-Backbone interact. energy: -0.530 local terms energy: -573.040605 where: bonds (distance) C4'-P energy: -109.088 bonds (distance) P-C4' energy: -88.868 flat angles C4'-P-C4' energy: -120.279 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -171.022 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: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1772.126008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.126008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.045319 (E_RNA) where: Base-Base interactions energy: -1202.953 where: short stacking energy: -510.678 Base-Backbone interact. energy: -1.839 local terms energy: -569.252942 where: bonds (distance) C4'-P energy: -91.118 bonds (distance) P-C4' energy: -121.757 flat angles C4'-P-C4' energy: -115.084 flat angles P-C4'-P energy: -83.344 tors. eta vs tors. theta energy: -157.950 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1705.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.110695 (E_RNA) where: Base-Base interactions energy: -1134.889 where: short stacking energy: -486.257 Base-Backbone interact. energy: 2.451 local terms energy: -575.672484 where: bonds (distance) C4'-P energy: -115.192 bonds (distance) P-C4' energy: -119.152 flat angles C4'-P-C4' energy: -122.636 flat angles P-C4'-P energy: -76.833 tors. eta vs tors. theta energy: -141.860 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: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1571.977814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.977814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.290830 (E_RNA) where: Base-Base interactions energy: -1074.568 where: short stacking energy: -433.461 Base-Backbone interact. energy: 5.990 local terms energy: -508.712254 where: bonds (distance) C4'-P energy: -105.555 bonds (distance) P-C4' energy: -108.928 flat angles C4'-P-C4' energy: -106.063 flat angles P-C4'-P energy: -73.946 tors. eta vs tors. theta energy: -114.220 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1496.234132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.234132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.426340 (E_RNA) where: Base-Base interactions energy: -1035.777 where: short stacking energy: -414.886 Base-Backbone interact. energy: 2.221 local terms energy: -473.870515 where: bonds (distance) C4'-P energy: -85.192 bonds (distance) P-C4' energy: -93.802 flat angles C4'-P-C4' energy: -103.408 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -126.697 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2272.903328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.903328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.626536 (E_RNA) where: Base-Base interactions energy: -1582.078 where: short stacking energy: -677.193 Base-Backbone interact. energy: -0.348 local terms energy: -693.200442 where: bonds (distance) C4'-P energy: -120.348 bonds (distance) P-C4' energy: -120.036 flat angles C4'-P-C4' energy: -145.581 flat angles P-C4'-P energy: -96.683 tors. eta vs tors. theta energy: -210.553 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2203.617489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.617489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.780278 (E_RNA) where: Base-Base interactions energy: -1529.626 where: short stacking energy: -640.536 Base-Backbone interact. energy: -2.770 local terms energy: -673.384566 where: bonds (distance) C4'-P energy: -120.193 bonds (distance) P-C4' energy: -125.592 flat angles C4'-P-C4' energy: -138.584 flat angles P-C4'-P energy: -97.129 tors. eta vs tors. theta energy: -191.887 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2075.359147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.359147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.167827 (E_RNA) where: Base-Base interactions energy: -1396.593 where: short stacking energy: -579.163 Base-Backbone interact. energy: -5.092 local terms energy: -677.482913 where: bonds (distance) C4'-P energy: -131.708 bonds (distance) P-C4' energy: -130.396 flat angles C4'-P-C4' energy: -136.880 flat angles P-C4'-P energy: -91.734 tors. eta vs tors. theta energy: -186.763 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2069.665808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.665808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.345350 (E_RNA) where: Base-Base interactions energy: -1427.196 where: short stacking energy: -591.550 Base-Backbone interact. energy: -1.683 local terms energy: -643.465437 where: bonds (distance) C4'-P energy: -112.616 bonds (distance) P-C4' energy: -105.202 flat angles C4'-P-C4' energy: -132.317 flat angles P-C4'-P energy: -98.015 tors. eta vs tors. theta energy: -195.316 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1935.899160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.899160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.304258 (E_RNA) where: Base-Base interactions energy: -1341.911 where: short stacking energy: -553.808 Base-Backbone interact. energy: -0.565 local terms energy: -596.828926 where: bonds (distance) C4'-P energy: -94.002 bonds (distance) P-C4' energy: -121.567 flat angles C4'-P-C4' energy: -121.481 flat angles P-C4'-P energy: -80.974 tors. eta vs tors. theta energy: -178.806 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1772.855243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.855243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.165156 (E_RNA) where: Base-Base interactions energy: -1212.691 where: short stacking energy: -502.557 Base-Backbone interact. energy: 1.484 local terms energy: -563.958505 where: bonds (distance) C4'-P energy: -103.965 bonds (distance) P-C4' energy: -107.124 flat angles C4'-P-C4' energy: -130.138 flat angles P-C4'-P energy: -76.684 tors. eta vs tors. theta energy: -146.047 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: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1775.826860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.826860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.100048 (E_RNA) where: Base-Base interactions energy: -1232.230 where: short stacking energy: -525.423 Base-Backbone interact. energy: 0.307 local terms energy: -548.176544 where: bonds (distance) C4'-P energy: -102.550 bonds (distance) P-C4' energy: -92.065 flat angles C4'-P-C4' energy: -128.371 flat angles P-C4'-P energy: -67.123 tors. eta vs tors. theta energy: -158.067 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1646.288912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.288912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.761106 (E_RNA) where: Base-Base interactions energy: -1124.014 where: short stacking energy: -475.768 Base-Backbone interact. energy: 0.533 local terms energy: -529.280461 where: bonds (distance) C4'-P energy: -110.792 bonds (distance) P-C4' energy: -90.172 flat angles C4'-P-C4' energy: -113.288 flat angles P-C4'-P energy: -68.554 tors. eta vs tors. theta energy: -146.474 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1604.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.488262 (E_RNA) where: Base-Base interactions energy: -1076.680 where: short stacking energy: -432.655 Base-Backbone interact. energy: -0.157 local terms energy: -535.650702 where: bonds (distance) C4'-P energy: -119.857 bonds (distance) P-C4' energy: -94.921 flat angles C4'-P-C4' energy: -113.302 flat angles P-C4'-P energy: -65.709 tors. eta vs tors. theta energy: -141.862 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1500.289798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.289798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.297154 (E_RNA) where: Base-Base interactions energy: -1019.691 where: short stacking energy: -415.610 Base-Backbone interact. energy: -0.262 local terms energy: -484.344093 where: bonds (distance) C4'-P energy: -106.332 bonds (distance) P-C4' energy: -88.880 flat angles C4'-P-C4' energy: -111.076 flat angles P-C4'-P energy: -62.497 tors. eta vs tors. theta energy: -115.558 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2231.108943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.108943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.061504 (E_RNA) where: Base-Base interactions energy: -1519.810 where: short stacking energy: -639.250 Base-Backbone interact. energy: -2.142 local terms energy: -712.109771 where: bonds (distance) C4'-P energy: -116.234 bonds (distance) P-C4' energy: -134.806 flat angles C4'-P-C4' energy: -158.477 flat angles P-C4'-P energy: -99.357 tors. eta vs tors. theta energy: -203.235 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2205.596922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.596922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.957799 (E_RNA) where: Base-Base interactions energy: -1542.354 where: short stacking energy: -617.856 Base-Backbone interact. energy: -2.183 local terms energy: -663.420446 where: bonds (distance) C4'-P energy: -105.142 bonds (distance) P-C4' energy: -123.660 flat angles C4'-P-C4' energy: -137.789 flat angles P-C4'-P energy: -98.273 tors. eta vs tors. theta energy: -198.557 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2079.182945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.182945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.434257 (E_RNA) where: Base-Base interactions energy: -1432.946 where: short stacking energy: -595.060 Base-Backbone interact. energy: -1.528 local terms energy: -648.960308 where: bonds (distance) C4'-P energy: -115.190 bonds (distance) P-C4' energy: -93.828 flat angles C4'-P-C4' energy: -149.172 flat angles P-C4'-P energy: -102.040 tors. eta vs tors. theta energy: -188.730 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: 294 Temperature: 1.050000 Total energy: -2068.530690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.530690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.184305 (E_RNA) where: Base-Base interactions energy: -1436.158 where: short stacking energy: -604.167 Base-Backbone interact. energy: -1.579 local terms energy: -634.447324 where: bonds (distance) C4'-P energy: -90.755 bonds (distance) P-C4' energy: -124.494 flat angles C4'-P-C4' energy: -137.588 flat angles P-C4'-P energy: -79.622 tors. eta vs tors. theta energy: -201.988 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1929.027983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.027983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.417053 (E_RNA) where: Base-Base interactions energy: -1350.081 where: short stacking energy: -563.440 Base-Backbone interact. energy: 2.110 local terms energy: -584.445682 where: bonds (distance) C4'-P energy: -95.935 bonds (distance) P-C4' energy: -102.391 flat angles C4'-P-C4' energy: -120.763 flat angles P-C4'-P energy: -92.841 tors. eta vs tors. theta energy: -172.515 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1805.220522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.220522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.841030 (E_RNA) where: Base-Base interactions energy: -1224.395 where: short stacking energy: -505.103 Base-Backbone interact. energy: 2.740 local terms energy: -586.185899 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -124.841 flat angles C4'-P-C4' energy: -121.052 flat angles P-C4'-P energy: -83.342 tors. eta vs tors. theta energy: -149.074 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: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1778.870529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.870529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.924649 (E_RNA) where: Base-Base interactions energy: -1219.756 where: short stacking energy: -525.549 Base-Backbone interact. energy: -1.756 local terms energy: -561.413176 where: bonds (distance) C4'-P energy: -104.498 bonds (distance) P-C4' energy: -111.380 flat angles C4'-P-C4' energy: -123.095 flat angles P-C4'-P energy: -70.549 tors. eta vs tors. theta energy: -151.891 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1653.898763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.898763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.965280 (E_RNA) where: Base-Base interactions energy: -1136.004 where: short stacking energy: -465.874 Base-Backbone interact. energy: -2.994 local terms energy: -517.967828 where: bonds (distance) C4'-P energy: -106.628 bonds (distance) P-C4' energy: -113.802 flat angles C4'-P-C4' energy: -108.695 flat angles P-C4'-P energy: -65.290 tors. eta vs tors. theta energy: -123.554 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1628.473049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.473049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.099923 (E_RNA) where: Base-Base interactions energy: -1100.040 where: short stacking energy: -461.863 Base-Backbone interact. energy: 3.106 local terms energy: -534.166375 where: bonds (distance) C4'-P energy: -95.557 bonds (distance) P-C4' energy: -119.879 flat angles C4'-P-C4' energy: -94.226 flat angles P-C4'-P energy: -85.799 tors. eta vs tors. theta energy: -138.706 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1518.228430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.228430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.549412 (E_RNA) where: Base-Base interactions energy: -1022.988 where: short stacking energy: -420.244 Base-Backbone interact. energy: -1.055 local terms energy: -501.506581 where: bonds (distance) C4'-P energy: -97.178 bonds (distance) P-C4' energy: -98.689 flat angles C4'-P-C4' energy: -110.596 flat angles P-C4'-P energy: -62.458 tors. eta vs tors. theta energy: -132.585 Dist. restrs. and SS energy: 7.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2252.088272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.088272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.863966 (E_RNA) where: Base-Base interactions energy: -1551.772 where: short stacking energy: -648.719 Base-Backbone interact. energy: -2.421 local terms energy: -699.670885 where: bonds (distance) C4'-P energy: -126.412 bonds (distance) P-C4' energy: -115.748 flat angles C4'-P-C4' energy: -141.162 flat angles P-C4'-P energy: -104.341 tors. eta vs tors. theta energy: -212.007 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: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2190.118322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.118322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.695789 (E_RNA) where: Base-Base interactions energy: -1523.163 where: short stacking energy: -625.573 Base-Backbone interact. energy: -3.130 local terms energy: -667.402402 where: bonds (distance) C4'-P energy: -112.591 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -101.851 tors. eta vs tors. theta energy: -194.929 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2067.428978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.428978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.494999 (E_RNA) where: Base-Base interactions energy: -1436.188 where: short stacking energy: -600.099 Base-Backbone interact. energy: 1.199 local terms energy: -637.506611 where: bonds (distance) C4'-P energy: -118.900 bonds (distance) P-C4' energy: -109.093 flat angles C4'-P-C4' energy: -133.774 flat angles P-C4'-P energy: -92.072 tors. eta vs tors. theta energy: -183.667 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2096.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.323452 (E_RNA) where: Base-Base interactions energy: -1456.777 where: short stacking energy: -603.905 Base-Backbone interact. energy: 0.285 local terms energy: -642.831281 where: bonds (distance) C4'-P energy: -113.954 bonds (distance) P-C4' energy: -89.417 flat angles C4'-P-C4' energy: -139.465 flat angles P-C4'-P energy: -91.393 tors. eta vs tors. theta energy: -208.602 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1940.043696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.043696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.622418 (E_RNA) where: Base-Base interactions energy: -1343.196 where: short stacking energy: -531.380 Base-Backbone interact. energy: -0.742 local terms energy: -597.684573 where: bonds (distance) C4'-P energy: -96.808 bonds (distance) P-C4' energy: -121.075 flat angles C4'-P-C4' energy: -117.181 flat angles P-C4'-P energy: -94.224 tors. eta vs tors. theta energy: -168.396 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1835.532984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.532984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.175494 (E_RNA) where: Base-Base interactions energy: -1233.040 where: short stacking energy: -532.306 Base-Backbone interact. energy: -0.780 local terms energy: -605.354957 where: bonds (distance) C4'-P energy: -123.620 bonds (distance) P-C4' energy: -99.983 flat angles C4'-P-C4' energy: -134.541 flat angles P-C4'-P energy: -70.309 tors. eta vs tors. theta energy: -176.901 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1747.325092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.325092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.094538 (E_RNA) where: Base-Base interactions energy: -1203.100 where: short stacking energy: -493.334 Base-Backbone interact. energy: -0.896 local terms energy: -547.098630 where: bonds (distance) C4'-P energy: -102.299 bonds (distance) P-C4' energy: -96.590 flat angles C4'-P-C4' energy: -120.278 flat angles P-C4'-P energy: -82.020 tors. eta vs tors. theta energy: -145.912 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1684.783881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.783881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.652278 (E_RNA) where: Base-Base interactions energy: -1143.566 where: short stacking energy: -486.681 Base-Backbone interact. energy: -3.515 local terms energy: -540.571058 where: bonds (distance) C4'-P energy: -105.615 bonds (distance) P-C4' energy: -117.193 flat angles C4'-P-C4' energy: -111.013 flat angles P-C4'-P energy: -64.886 tors. eta vs tors. theta energy: -141.864 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: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1592.977201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.977201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.992745 (E_RNA) where: Base-Base interactions energy: -1116.894 where: short stacking energy: -447.741 Base-Backbone interact. energy: -3.130 local terms energy: -475.968557 where: bonds (distance) C4'-P energy: -103.970 bonds (distance) P-C4' energy: -83.544 flat angles C4'-P-C4' energy: -105.874 flat angles P-C4'-P energy: -53.296 tors. eta vs tors. theta energy: -129.284 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1510.397797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.397797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.949877 (E_RNA) where: Base-Base interactions energy: -1041.629 where: short stacking energy: -428.534 Base-Backbone interact. energy: -0.661 local terms energy: -472.660075 where: bonds (distance) C4'-P energy: -86.799 bonds (distance) P-C4' energy: -91.083 flat angles C4'-P-C4' energy: -112.877 flat angles P-C4'-P energy: -64.493 tors. eta vs tors. theta energy: -117.408 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2241.990837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.990837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.664856 (E_RNA) where: Base-Base interactions energy: -1550.972 where: short stacking energy: -620.256 Base-Backbone interact. energy: -0.327 local terms energy: -692.365952 where: bonds (distance) C4'-P energy: -123.210 bonds (distance) P-C4' energy: -132.153 flat angles C4'-P-C4' energy: -135.714 flat angles P-C4'-P energy: -100.763 tors. eta vs tors. theta energy: -200.526 Dist. restrs. and SS energy: 1.674 (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: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2185.103299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.103299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.449968 (E_RNA) where: Base-Base interactions energy: -1532.544 where: short stacking energy: -646.614 Base-Backbone interact. energy: 3.379 local terms energy: -658.285469 where: bonds (distance) C4'-P energy: -127.648 bonds (distance) P-C4' energy: -113.226 flat angles C4'-P-C4' energy: -127.230 flat angles P-C4'-P energy: -91.306 tors. eta vs tors. theta energy: -198.875 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: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2115.086606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.086606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.467009 (E_RNA) where: Base-Base interactions energy: -1479.289 where: short stacking energy: -597.517 Base-Backbone interact. energy: -2.835 local terms energy: -635.343143 where: bonds (distance) C4'-P energy: -113.281 bonds (distance) P-C4' energy: -105.594 flat angles C4'-P-C4' energy: -132.807 flat angles P-C4'-P energy: -101.337 tors. eta vs tors. theta energy: -182.325 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: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2052.442679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.442679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.465411 (E_RNA) where: Base-Base interactions energy: -1403.512 where: short stacking energy: -591.210 Base-Backbone interact. energy: -0.116 local terms energy: -652.837702 where: bonds (distance) C4'-P energy: -114.536 bonds (distance) P-C4' energy: -116.155 flat angles C4'-P-C4' energy: -141.432 flat angles P-C4'-P energy: -91.578 tors. eta vs tors. theta energy: -189.137 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1924.095728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.095728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.375209 (E_RNA) where: Base-Base interactions energy: -1323.797 where: short stacking energy: -548.224 Base-Backbone interact. energy: -0.608 local terms energy: -603.969928 where: bonds (distance) C4'-P energy: -107.445 bonds (distance) P-C4' energy: -102.145 flat angles C4'-P-C4' energy: -135.634 flat angles P-C4'-P energy: -85.741 tors. eta vs tors. theta energy: -173.005 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: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1848.148845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.148845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.452985 (E_RNA) where: Base-Base interactions energy: -1266.901 where: short stacking energy: -537.190 Base-Backbone interact. energy: -0.826 local terms energy: -583.725489 where: bonds (distance) C4'-P energy: -97.081 bonds (distance) P-C4' energy: -121.733 flat angles C4'-P-C4' energy: -120.008 flat angles P-C4'-P energy: -76.608 tors. eta vs tors. theta energy: -168.296 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: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1733.580249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.580249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.867205 (E_RNA) where: Base-Base interactions energy: -1168.136 where: short stacking energy: -480.683 Base-Backbone interact. energy: -0.820 local terms energy: -565.910880 where: bonds (distance) C4'-P energy: -114.520 bonds (distance) P-C4' energy: -99.607 flat angles C4'-P-C4' energy: -110.735 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -151.836 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1675.824169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.824169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.066821 (E_RNA) where: Base-Base interactions energy: -1167.813 where: short stacking energy: -492.606 Base-Backbone interact. energy: -0.306 local terms energy: -510.948188 where: bonds (distance) C4'-P energy: -97.917 bonds (distance) P-C4' energy: -91.054 flat angles C4'-P-C4' energy: -110.922 flat angles P-C4'-P energy: -72.955 tors. eta vs tors. theta energy: -138.099 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1555.356452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.356452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.481638 (E_RNA) where: Base-Base interactions energy: -1032.726 where: short stacking energy: -420.380 Base-Backbone interact. energy: 0.004 local terms energy: -527.759202 where: bonds (distance) C4'-P energy: -86.512 bonds (distance) P-C4' energy: -116.652 flat angles C4'-P-C4' energy: -117.025 flat angles P-C4'-P energy: -83.336 tors. eta vs tors. theta energy: -124.235 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1539.358863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.358863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.761170 (E_RNA) where: Base-Base interactions energy: -1070.593 where: short stacking energy: -412.551 Base-Backbone interact. energy: -1.725 local terms energy: -472.443213 where: bonds (distance) C4'-P energy: -99.077 bonds (distance) P-C4' energy: -85.596 flat angles C4'-P-C4' energy: -101.980 flat angles P-C4'-P energy: -54.166 tors. eta vs tors. theta energy: -131.624 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2236.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.141817 (E_RNA) where: Base-Base interactions energy: -1555.669 where: short stacking energy: -639.860 Base-Backbone interact. energy: -1.650 local terms energy: -681.823676 where: bonds (distance) C4'-P energy: -120.169 bonds (distance) P-C4' energy: -118.049 flat angles C4'-P-C4' energy: -137.515 flat angles P-C4'-P energy: -97.930 tors. eta vs tors. theta energy: -208.160 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2186.488648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.488648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.061490 (E_RNA) where: Base-Base interactions energy: -1505.734 where: short stacking energy: -627.075 Base-Backbone interact. energy: -1.244 local terms energy: -681.083492 where: bonds (distance) C4'-P energy: -126.306 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -147.055 flat angles P-C4'-P energy: -88.929 tors. eta vs tors. theta energy: -192.662 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2136.166865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.166865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.282798 (E_RNA) where: Base-Base interactions energy: -1485.615 where: short stacking energy: -611.488 Base-Backbone interact. energy: -1.860 local terms energy: -650.807579 where: bonds (distance) C4'-P energy: -112.004 bonds (distance) P-C4' energy: -113.353 flat angles C4'-P-C4' energy: -132.519 flat angles P-C4'-P energy: -86.957 tors. eta vs tors. theta energy: -205.976 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2007.608786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.608786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.395349 (E_RNA) where: Base-Base interactions energy: -1404.606 where: short stacking energy: -567.274 Base-Backbone interact. energy: 0.851 local terms energy: -607.639997 where: bonds (distance) C4'-P energy: -98.405 bonds (distance) P-C4' energy: -111.159 flat angles C4'-P-C4' energy: -130.002 flat angles P-C4'-P energy: -79.098 tors. eta vs tors. theta energy: -188.975 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: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1905.136014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.136014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.218462 (E_RNA) where: Base-Base interactions energy: -1325.202 where: short stacking energy: -577.202 Base-Backbone interact. energy: -2.960 local terms energy: -580.056979 where: bonds (distance) C4'-P energy: -106.604 bonds (distance) P-C4' energy: -91.692 flat angles C4'-P-C4' energy: -127.678 flat angles P-C4'-P energy: -73.196 tors. eta vs tors. theta energy: -180.887 Dist. restrs. and SS energy: 3.082 (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: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1817.974883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.974883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.946165 (E_RNA) where: Base-Base interactions energy: -1257.162 where: short stacking energy: -525.068 Base-Backbone interact. energy: -1.394 local terms energy: -563.390056 where: bonds (distance) C4'-P energy: -89.892 bonds (distance) P-C4' energy: -97.103 flat angles C4'-P-C4' energy: -126.026 flat angles P-C4'-P energy: -74.951 tors. eta vs tors. theta energy: -175.418 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: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1721.703643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.703643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.647293 (E_RNA) where: Base-Base interactions energy: -1183.446 where: short stacking energy: -519.325 Base-Backbone interact. energy: -0.702 local terms energy: -540.499410 where: bonds (distance) C4'-P energy: -88.447 bonds (distance) P-C4' energy: -87.475 flat angles C4'-P-C4' energy: -128.808 flat angles P-C4'-P energy: -73.842 tors. eta vs tors. theta energy: -161.928 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1654.330303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.330303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.009302 (E_RNA) where: Base-Base interactions energy: -1151.143 where: short stacking energy: -473.156 Base-Backbone interact. energy: 4.880 local terms energy: -509.745708 where: bonds (distance) C4'-P energy: -102.741 bonds (distance) P-C4' energy: -94.768 flat angles C4'-P-C4' energy: -105.119 flat angles P-C4'-P energy: -78.216 tors. eta vs tors. theta energy: -128.902 Dist. restrs. and SS energy: 1.679 (S_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: 297 Temperature: 1.300000 Total energy: -1596.919944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.891969 (E_RNA) where: Base-Base interactions energy: -1074.291 where: short stacking energy: -459.702 Base-Backbone interact. energy: -1.684 local terms energy: -522.917092 where: bonds (distance) C4'-P energy: -99.839 bonds (distance) P-C4' energy: -111.700 flat angles C4'-P-C4' energy: -125.503 flat angles P-C4'-P energy: -54.080 tors. eta vs tors. theta energy: -131.794 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1549.646530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.646530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.521937 (E_RNA) where: Base-Base interactions energy: -1064.340 where: short stacking energy: -426.449 Base-Backbone interact. energy: -1.330 local terms energy: -487.851856 where: bonds (distance) C4'-P energy: -104.174 bonds (distance) P-C4' energy: -97.389 flat angles C4'-P-C4' energy: -107.824 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -129.133 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2229.564509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.564509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.727430 (E_RNA) where: Base-Base interactions energy: -1533.921 where: short stacking energy: -623.873 Base-Backbone interact. energy: -1.770 local terms energy: -696.036277 where: bonds (distance) C4'-P energy: -132.950 bonds (distance) P-C4' energy: -97.839 flat angles C4'-P-C4' energy: -145.455 flat angles P-C4'-P energy: -109.027 tors. eta vs tors. theta energy: -210.765 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2195.250684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.250684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.603059 (E_RNA) where: Base-Base interactions energy: -1532.019 where: short stacking energy: -629.667 Base-Backbone interact. energy: 0.700 local terms energy: -665.283673 where: bonds (distance) C4'-P energy: -122.873 bonds (distance) P-C4' energy: -111.584 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -100.704 tors. eta vs tors. theta energy: -188.418 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2125.634902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.634902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.302668 (E_RNA) where: Base-Base interactions energy: -1471.494 where: short stacking energy: -611.340 Base-Backbone interact. energy: -2.012 local terms energy: -655.796379 where: bonds (distance) C4'-P energy: -117.327 bonds (distance) P-C4' energy: -107.965 flat angles C4'-P-C4' energy: -137.919 flat angles P-C4'-P energy: -97.957 tors. eta vs tors. theta energy: -194.628 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2009.461163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.461163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.457537 (E_RNA) where: Base-Base interactions energy: -1400.684 where: short stacking energy: -572.622 Base-Backbone interact. energy: -2.549 local terms energy: -610.223631 where: bonds (distance) C4'-P energy: -110.134 bonds (distance) P-C4' energy: -120.590 flat angles C4'-P-C4' energy: -118.671 flat angles P-C4'-P energy: -83.771 tors. eta vs tors. theta energy: -177.058 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1947.375266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.375266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.234080 (E_RNA) where: Base-Base interactions energy: -1360.457 where: short stacking energy: -569.106 Base-Backbone interact. energy: -3.200 local terms energy: -586.576741 where: bonds (distance) C4'-P energy: -104.005 bonds (distance) P-C4' energy: -95.744 flat angles C4'-P-C4' energy: -131.134 flat angles P-C4'-P energy: -71.942 tors. eta vs tors. theta energy: -183.751 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: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1809.736804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.736804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.410012 (E_RNA) where: Base-Base interactions energy: -1215.494 where: short stacking energy: -523.348 Base-Backbone interact. energy: 0.870 local terms energy: -598.785356 where: bonds (distance) C4'-P energy: -111.399 bonds (distance) P-C4' energy: -116.587 flat angles C4'-P-C4' energy: -131.636 flat angles P-C4'-P energy: -90.175 tors. eta vs tors. theta energy: -148.989 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1783.208238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.208238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.483154 (E_RNA) where: Base-Base interactions energy: -1221.584 where: short stacking energy: -521.567 Base-Backbone interact. energy: -4.946 local terms energy: -561.952593 where: bonds (distance) C4'-P energy: -91.352 bonds (distance) P-C4' energy: -106.690 flat angles C4'-P-C4' energy: -119.403 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -168.811 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1671.792217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.792217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.585274 (E_RNA) where: Base-Base interactions energy: -1143.427 where: short stacking energy: -457.609 Base-Backbone interact. energy: -2.636 local terms energy: -528.522996 where: bonds (distance) C4'-P energy: -105.928 bonds (distance) P-C4' energy: -101.927 flat angles C4'-P-C4' energy: -122.086 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -150.761 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1620.580077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.580077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.908077 (E_RNA) where: Base-Base interactions energy: -1087.132 where: short stacking energy: -452.759 Base-Backbone interact. energy: 0.140 local terms energy: -542.916519 where: bonds (distance) C4'-P energy: -104.220 bonds (distance) P-C4' energy: -110.485 flat angles C4'-P-C4' energy: -111.565 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -138.075 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1502.198518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.198518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.345748 (E_RNA) where: Base-Base interactions energy: -1043.214 where: short stacking energy: -428.822 Base-Backbone interact. energy: -2.059 local terms energy: -462.072656 where: bonds (distance) C4'-P energy: -74.561 bonds (distance) P-C4' energy: -93.807 flat angles C4'-P-C4' energy: -100.946 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -125.012 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2209.887661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.887661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.317041 (E_RNA) where: Base-Base interactions energy: -1558.532 where: short stacking energy: -635.790 Base-Backbone interact. energy: -0.894 local terms energy: -653.891342 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -119.227 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -86.447 tors. eta vs tors. theta energy: -201.535 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2195.062677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.062677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.554180 (E_RNA) where: Base-Base interactions energy: -1520.417 where: short stacking energy: -631.349 Base-Backbone interact. energy: 2.003 local terms energy: -679.139864 where: bonds (distance) C4'-P energy: -113.190 bonds (distance) P-C4' energy: -114.505 flat angles C4'-P-C4' energy: -148.246 flat angles P-C4'-P energy: -100.756 tors. eta vs tors. theta energy: -202.442 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2112.506438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.506438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.792349 (E_RNA) where: Base-Base interactions energy: -1477.640 where: short stacking energy: -615.308 Base-Backbone interact. energy: -1.035 local terms energy: -638.116519 where: bonds (distance) C4'-P energy: -100.798 bonds (distance) P-C4' energy: -116.363 flat angles C4'-P-C4' energy: -135.759 flat angles P-C4'-P energy: -86.108 tors. eta vs tors. theta energy: -199.088 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: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2021.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.035172 (E_RNA) where: Base-Base interactions energy: -1396.784 where: short stacking energy: -555.952 Base-Backbone interact. energy: -1.175 local terms energy: -626.075911 where: bonds (distance) C4'-P energy: -115.877 bonds (distance) P-C4' energy: -114.569 flat angles C4'-P-C4' energy: -133.239 flat angles P-C4'-P energy: -85.019 tors. eta vs tors. theta energy: -177.372 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1983.353994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.353994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.675180 (E_RNA) where: Base-Base interactions energy: -1364.354 where: short stacking energy: -576.444 Base-Backbone interact. energy: 1.577 local terms energy: -624.898168 where: bonds (distance) C4'-P energy: -109.223 bonds (distance) P-C4' energy: -112.312 flat angles C4'-P-C4' energy: -126.717 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -185.308 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1818.792015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.792015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.964846 (E_RNA) where: Base-Base interactions energy: -1235.214 where: short stacking energy: -540.853 Base-Backbone interact. energy: -1.479 local terms energy: -585.271377 where: bonds (distance) C4'-P energy: -91.389 bonds (distance) P-C4' energy: -103.039 flat angles C4'-P-C4' energy: -128.881 flat angles P-C4'-P energy: -81.769 tors. eta vs tors. theta energy: -180.193 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: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1799.343091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.343091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.793190 (E_RNA) where: Base-Base interactions energy: -1225.714 where: short stacking energy: -516.192 Base-Backbone interact. energy: -1.483 local terms energy: -574.595638 where: bonds (distance) C4'-P energy: -111.519 bonds (distance) P-C4' energy: -112.128 flat angles C4'-P-C4' energy: -115.522 flat angles P-C4'-P energy: -81.268 tors. eta vs tors. theta energy: -154.158 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: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1663.310522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.310522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.966277 (E_RNA) where: Base-Base interactions energy: -1154.933 where: short stacking energy: -498.208 Base-Backbone interact. energy: -1.599 local terms energy: -512.434873 where: bonds (distance) C4'-P energy: -80.199 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -113.874 flat angles P-C4'-P energy: -83.036 tors. eta vs tors. theta energy: -134.619 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1566.414819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.414819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.717125 (E_RNA) where: Base-Base interactions energy: -1069.526 where: short stacking energy: -440.735 Base-Backbone interact. energy: -2.694 local terms energy: -498.497072 where: bonds (distance) C4'-P energy: -94.180 bonds (distance) P-C4' energy: -96.337 flat angles C4'-P-C4' energy: -109.279 flat angles P-C4'-P energy: -58.175 tors. eta vs tors. theta energy: -140.526 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1448.051526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.051526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.028710 (E_RNA) where: Base-Base interactions energy: -999.785 where: short stacking energy: -426.139 Base-Backbone interact. energy: -0.871 local terms energy: -458.372448 where: bonds (distance) C4'-P energy: -66.079 bonds (distance) P-C4' energy: -104.570 flat angles C4'-P-C4' energy: -102.088 flat angles P-C4'-P energy: -77.231 tors. eta vs tors. theta energy: -108.405 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2206.840072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.840072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.619102 (E_RNA) where: Base-Base interactions energy: -1525.937 where: short stacking energy: -629.717 Base-Backbone interact. energy: -1.674 local terms energy: -682.007728 where: bonds (distance) C4'-P energy: -113.273 bonds (distance) P-C4' energy: -135.933 flat angles C4'-P-C4' energy: -127.718 flat angles P-C4'-P energy: -102.393 tors. eta vs tors. theta energy: -202.691 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2183.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.125316 (E_RNA) where: Base-Base interactions energy: -1518.627 where: short stacking energy: -601.620 Base-Backbone interact. energy: -2.260 local terms energy: -665.237666 where: bonds (distance) C4'-P energy: -100.754 bonds (distance) P-C4' energy: -123.973 flat angles C4'-P-C4' energy: -152.491 flat angles P-C4'-P energy: -86.202 tors. eta vs tors. theta energy: -201.819 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2116.739025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.739025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.071501 (E_RNA) where: Base-Base interactions energy: -1471.046 where: short stacking energy: -634.577 Base-Backbone interact. energy: -0.602 local terms energy: -654.423746 where: bonds (distance) C4'-P energy: -121.584 bonds (distance) P-C4' energy: -113.250 flat angles C4'-P-C4' energy: -132.232 flat angles P-C4'-P energy: -89.486 tors. eta vs tors. theta energy: -197.872 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2064.452862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.452862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.115907 (E_RNA) where: Base-Base interactions energy: -1429.254 where: short stacking energy: -582.405 Base-Backbone interact. energy: -1.018 local terms energy: -637.843578 where: bonds (distance) C4'-P energy: -109.302 bonds (distance) P-C4' energy: -119.826 flat angles C4'-P-C4' energy: -133.142 flat angles P-C4'-P energy: -92.592 tors. eta vs tors. theta energy: -182.981 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1865.180104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.180104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.341327 (E_RNA) where: Base-Base interactions energy: -1280.223 where: short stacking energy: -559.953 Base-Backbone interact. energy: -1.482 local terms energy: -587.636138 where: bonds (distance) C4'-P energy: -105.917 bonds (distance) P-C4' energy: -113.536 flat angles C4'-P-C4' energy: -119.360 flat angles P-C4'-P energy: -82.793 tors. eta vs tors. theta energy: -166.030 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1845.748028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.748028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.950028 (E_RNA) where: Base-Base interactions energy: -1299.221 where: short stacking energy: -530.007 Base-Backbone interact. energy: -1.874 local terms energy: -548.854957 where: bonds (distance) C4'-P energy: -90.032 bonds (distance) P-C4' energy: -105.174 flat angles C4'-P-C4' energy: -114.435 flat angles P-C4'-P energy: -68.824 tors. eta vs tors. theta energy: -170.390 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1735.759282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.759282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.836713 (E_RNA) where: Base-Base interactions energy: -1169.535 where: short stacking energy: -480.168 Base-Backbone interact. energy: -2.997 local terms energy: -570.304977 where: bonds (distance) C4'-P energy: -88.719 bonds (distance) P-C4' energy: -113.375 flat angles C4'-P-C4' energy: -134.438 flat angles P-C4'-P energy: -83.550 tors. eta vs tors. theta energy: -150.223 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1642.036935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.036935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.608071 (E_RNA) where: Base-Base interactions energy: -1152.587 where: short stacking energy: -486.033 Base-Backbone interact. energy: -1.423 local terms energy: -495.597831 where: bonds (distance) C4'-P energy: -91.460 bonds (distance) P-C4' energy: -91.176 flat angles C4'-P-C4' energy: -112.104 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -123.293 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1522.406561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.406561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.211876 (E_RNA) where: Base-Base interactions energy: -1043.507 where: short stacking energy: -441.944 Base-Backbone interact. energy: -0.569 local terms energy: -486.135072 where: bonds (distance) C4'-P energy: -97.224 bonds (distance) P-C4' energy: -104.349 flat angles C4'-P-C4' energy: -100.181 flat angles P-C4'-P energy: -60.807 tors. eta vs tors. theta energy: -123.574 Dist. restrs. and SS energy: 7.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1484.230620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.230620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.771369 (E_RNA) where: Base-Base interactions energy: -1012.016 where: short stacking energy: -419.314 Base-Backbone interact. energy: -2.293 local terms energy: -473.462087 where: bonds (distance) C4'-P energy: -93.785 bonds (distance) P-C4' energy: -92.646 flat angles C4'-P-C4' energy: -92.009 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -128.435 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2205.763423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.763423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.552673 (E_RNA) where: Base-Base interactions energy: -1508.991 where: short stacking energy: -635.272 Base-Backbone interact. energy: -2.311 local terms energy: -697.250206 where: bonds (distance) C4'-P energy: -133.506 bonds (distance) P-C4' energy: -120.941 flat angles C4'-P-C4' energy: -147.256 flat angles P-C4'-P energy: -98.663 tors. eta vs tors. theta energy: -196.884 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2199.294455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.294455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.662787 (E_RNA) where: Base-Base interactions energy: -1527.445 where: short stacking energy: -629.524 Base-Backbone interact. energy: -1.328 local terms energy: -671.889541 where: bonds (distance) C4'-P energy: -104.319 bonds (distance) P-C4' energy: -117.436 flat angles C4'-P-C4' energy: -140.298 flat angles P-C4'-P energy: -101.989 tors. eta vs tors. theta energy: -207.848 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2084.746107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.746107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.358888 (E_RNA) where: Base-Base interactions energy: -1425.045 where: short stacking energy: -612.594 Base-Backbone interact. energy: -3.003 local terms energy: -662.311667 where: bonds (distance) C4'-P energy: -114.840 bonds (distance) P-C4' energy: -120.927 flat angles C4'-P-C4' energy: -140.126 flat angles P-C4'-P energy: -88.869 tors. eta vs tors. theta energy: -197.549 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: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2047.262257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.262257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.837167 (E_RNA) where: Base-Base interactions energy: -1426.981 where: short stacking energy: -576.470 Base-Backbone interact. energy: -2.688 local terms energy: -622.168219 where: bonds (distance) C4'-P energy: -102.545 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -127.440 flat angles P-C4'-P energy: -83.540 tors. eta vs tors. theta energy: -189.520 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: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1911.166827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.166827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.586038 (E_RNA) where: Base-Base interactions energy: -1282.766 where: short stacking energy: -561.132 Base-Backbone interact. energy: 0.958 local terms energy: -632.777966 where: bonds (distance) C4'-P energy: -113.642 bonds (distance) P-C4' energy: -112.578 flat angles C4'-P-C4' energy: -142.167 flat angles P-C4'-P energy: -86.272 tors. eta vs tors. theta energy: -178.119 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1874.982126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.982126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.891782 (E_RNA) where: Base-Base interactions energy: -1280.185 where: short stacking energy: -539.980 Base-Backbone interact. energy: -2.025 local terms energy: -595.682521 where: bonds (distance) C4'-P energy: -106.314 bonds (distance) P-C4' energy: -114.316 flat angles C4'-P-C4' energy: -135.768 flat angles P-C4'-P energy: -64.847 tors. eta vs tors. theta energy: -174.437 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1762.798117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.798117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.793004 (E_RNA) where: Base-Base interactions energy: -1209.237 where: short stacking energy: -506.466 Base-Backbone interact. energy: -1.493 local terms energy: -557.062380 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -96.229 flat angles C4'-P-C4' energy: -110.856 flat angles P-C4'-P energy: -75.331 tors. eta vs tors. theta energy: -148.623 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1671.887547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.887547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.679152 (E_RNA) where: Base-Base interactions energy: -1168.902 where: short stacking energy: -498.962 Base-Backbone interact. energy: -2.152 local terms energy: -505.625429 where: bonds (distance) C4'-P energy: -87.457 bonds (distance) P-C4' energy: -106.585 flat angles C4'-P-C4' energy: -111.716 flat angles P-C4'-P energy: -58.052 tors. eta vs tors. theta energy: -141.816 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: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1601.565515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.565515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.453048 (E_RNA) where: Base-Base interactions energy: -1085.276 where: short stacking energy: -451.124 Base-Backbone interact. energy: 1.270 local terms energy: -524.447679 where: bonds (distance) C4'-P energy: -97.693 bonds (distance) P-C4' energy: -105.693 flat angles C4'-P-C4' energy: -111.150 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -138.759 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1496.246151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.246151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.407030 (E_RNA) where: Base-Base interactions energy: -1018.433 where: short stacking energy: -409.703 Base-Backbone interact. energy: 8.276 local terms energy: -491.249596 where: bonds (distance) C4'-P energy: -95.506 bonds (distance) P-C4' energy: -107.621 flat angles C4'-P-C4' energy: -100.770 flat angles P-C4'-P energy: -62.697 tors. eta vs tors. theta energy: -124.656 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2221.315194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.315194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.827521 (E_RNA) where: Base-Base interactions energy: -1558.943 where: short stacking energy: -633.433 Base-Backbone interact. energy: 0.074 local terms energy: -664.958299 where: bonds (distance) C4'-P energy: -117.619 bonds (distance) P-C4' energy: -109.650 flat angles C4'-P-C4' energy: -137.927 flat angles P-C4'-P energy: -97.673 tors. eta vs tors. theta energy: -202.089 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: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2186.964805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.964805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.939774 (E_RNA) where: Base-Base interactions energy: -1512.755 where: short stacking energy: -624.852 Base-Backbone interact. energy: -1.112 local terms energy: -676.073288 where: bonds (distance) C4'-P energy: -114.223 bonds (distance) P-C4' energy: -123.926 flat angles C4'-P-C4' energy: -144.935 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -193.880 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: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2094.164864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.164864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.165867 (E_RNA) where: Base-Base interactions energy: -1447.751 where: short stacking energy: -611.909 Base-Backbone interact. energy: -0.056 local terms energy: -649.359331 where: bonds (distance) C4'-P energy: -112.171 bonds (distance) P-C4' energy: -110.127 flat angles C4'-P-C4' energy: -142.741 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -195.068 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2042.520453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.520453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.679473 (E_RNA) where: Base-Base interactions energy: -1413.361 where: short stacking energy: -584.809 Base-Backbone interact. energy: 1.804 local terms energy: -634.123217 where: bonds (distance) C4'-P energy: -110.930 bonds (distance) P-C4' energy: -112.438 flat angles C4'-P-C4' energy: -139.694 flat angles P-C4'-P energy: -89.004 tors. eta vs tors. theta energy: -182.058 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1879.467609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.467609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.990950 (E_RNA) where: Base-Base interactions energy: -1280.922 where: short stacking energy: -536.485 Base-Backbone interact. energy: -2.343 local terms energy: -598.725336 where: bonds (distance) C4'-P energy: -99.749 bonds (distance) P-C4' energy: -117.012 flat angles C4'-P-C4' energy: -135.621 flat angles P-C4'-P energy: -85.990 tors. eta vs tors. theta energy: -160.353 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1845.139715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.139715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.229826 (E_RNA) where: Base-Base interactions energy: -1242.133 where: short stacking energy: -530.031 Base-Backbone interact. energy: -3.161 local terms energy: -603.935744 where: bonds (distance) C4'-P energy: -113.079 bonds (distance) P-C4' energy: -106.249 flat angles C4'-P-C4' energy: -117.706 flat angles P-C4'-P energy: -91.171 tors. eta vs tors. theta energy: -175.731 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1758.618824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.618824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.257598 (E_RNA) where: Base-Base interactions energy: -1217.975 where: short stacking energy: -504.723 Base-Backbone interact. energy: -3.829 local terms energy: -539.453349 where: bonds (distance) C4'-P energy: -90.504 bonds (distance) P-C4' energy: -101.085 flat angles C4'-P-C4' energy: -124.574 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -154.516 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: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1670.895963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.895963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.983169 (E_RNA) where: Base-Base interactions energy: -1162.961 where: short stacking energy: -482.961 Base-Backbone interact. energy: 0.212 local terms energy: -511.234219 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -80.135 flat angles C4'-P-C4' energy: -114.688 flat angles P-C4'-P energy: -84.535 tors. eta vs tors. theta energy: -144.485 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: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1537.227621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.227621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.476715 (E_RNA) where: Base-Base interactions energy: -1062.654 where: short stacking energy: -423.203 Base-Backbone interact. energy: -1.120 local terms energy: -478.702187 where: bonds (distance) C4'-P energy: -84.370 bonds (distance) P-C4' energy: -105.403 flat angles C4'-P-C4' energy: -107.850 flat angles P-C4'-P energy: -55.296 tors. eta vs tors. theta energy: -125.783 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1473.467163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.467163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.034250 (E_RNA) where: Base-Base interactions energy: -998.721 where: short stacking energy: -398.865 Base-Backbone interact. energy: -0.702 local terms energy: -479.610966 where: bonds (distance) C4'-P energy: -101.606 bonds (distance) P-C4' energy: -93.074 flat angles C4'-P-C4' energy: -93.424 flat angles P-C4'-P energy: -84.870 tors. eta vs tors. theta energy: -106.636 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2226.489723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.489723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.026936 (E_RNA) where: Base-Base interactions energy: -1537.114 where: short stacking energy: -634.710 Base-Backbone interact. energy: -4.413 local terms energy: -686.500164 where: bonds (distance) C4'-P energy: -115.790 bonds (distance) P-C4' energy: -125.111 flat angles C4'-P-C4' energy: -138.810 flat angles P-C4'-P energy: -103.781 tors. eta vs tors. theta energy: -203.009 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2174.157360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.157360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.878357 (E_RNA) where: Base-Base interactions energy: -1530.778 where: short stacking energy: -634.093 Base-Backbone interact. energy: -1.740 local terms energy: -645.360326 where: bonds (distance) C4'-P energy: -111.648 bonds (distance) P-C4' energy: -118.393 flat angles C4'-P-C4' energy: -142.154 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -188.638 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: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2104.310416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.310416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.893561 (E_RNA) where: Base-Base interactions energy: -1448.884 where: short stacking energy: -607.509 Base-Backbone interact. energy: -2.903 local terms energy: -655.106949 where: bonds (distance) C4'-P energy: -126.572 bonds (distance) P-C4' energy: -113.134 flat angles C4'-P-C4' energy: -138.705 flat angles P-C4'-P energy: -91.009 tors. eta vs tors. theta energy: -185.687 Dist. restrs. and SS energy: 2.583 (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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2044.171286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.171286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.528091 (E_RNA) where: Base-Base interactions energy: -1401.802 where: short stacking energy: -562.219 Base-Backbone interact. energy: -1.823 local terms energy: -642.903294 where: bonds (distance) C4'-P energy: -127.741 bonds (distance) P-C4' energy: -108.129 flat angles C4'-P-C4' energy: -134.030 flat angles P-C4'-P energy: -93.029 tors. eta vs tors. theta energy: -179.973 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1876.694879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.694879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.619756 (E_RNA) where: Base-Base interactions energy: -1265.523 where: short stacking energy: -550.359 Base-Backbone interact. energy: -1.068 local terms energy: -612.028910 where: bonds (distance) C4'-P energy: -108.425 bonds (distance) P-C4' energy: -120.159 flat angles C4'-P-C4' energy: -134.514 flat angles P-C4'-P energy: -87.564 tors. eta vs tors. theta energy: -161.367 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1844.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.637757 (E_RNA) where: Base-Base interactions energy: -1242.956 where: short stacking energy: -546.431 Base-Backbone interact. energy: -1.664 local terms energy: -604.017938 where: bonds (distance) C4'-P energy: -107.051 bonds (distance) P-C4' energy: -114.676 flat angles C4'-P-C4' energy: -128.459 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -171.946 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1749.944072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.944072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.702219 (E_RNA) where: Base-Base interactions energy: -1209.876 where: short stacking energy: -510.685 Base-Backbone interact. energy: 1.227 local terms energy: -545.052903 where: bonds (distance) C4'-P energy: -89.779 bonds (distance) P-C4' energy: -104.744 flat angles C4'-P-C4' energy: -116.469 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -143.055 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1621.904146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.904146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.331761 (E_RNA) where: Base-Base interactions energy: -1112.272 where: short stacking energy: -459.384 Base-Backbone interact. energy: -3.377 local terms energy: -512.682598 where: bonds (distance) C4'-P energy: -106.029 bonds (distance) P-C4' energy: -97.244 flat angles C4'-P-C4' energy: -120.570 flat angles P-C4'-P energy: -55.782 tors. eta vs tors. theta energy: -133.057 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1560.588319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.588319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.283817 (E_RNA) where: Base-Base interactions energy: -1085.230 where: short stacking energy: -434.384 Base-Backbone interact. energy: 2.817 local terms energy: -480.871206 where: bonds (distance) C4'-P energy: -96.745 bonds (distance) P-C4' energy: -79.427 flat angles C4'-P-C4' energy: -107.199 flat angles P-C4'-P energy: -75.214 tors. eta vs tors. theta energy: -122.286 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: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1504.627702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.627702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.053128 (E_RNA) where: Base-Base interactions energy: -1027.110 where: short stacking energy: -421.061 Base-Backbone interact. energy: 0.762 local terms energy: -488.705288 where: bonds (distance) C4'-P energy: -104.413 bonds (distance) P-C4' energy: -107.078 flat angles C4'-P-C4' energy: -97.857 flat angles P-C4'-P energy: -56.923 tors. eta vs tors. theta energy: -122.434 Dist. restrs. and SS energy: 10.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2243.838729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.838729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.513256 (E_RNA) where: Base-Base interactions energy: -1549.522 where: short stacking energy: -639.861 Base-Backbone interact. energy: -3.519 local terms energy: -693.472900 where: bonds (distance) C4'-P energy: -121.532 bonds (distance) P-C4' energy: -125.468 flat angles C4'-P-C4' energy: -144.699 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -210.864 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2191.457654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.457654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.835541 (E_RNA) where: Base-Base interactions energy: -1520.221 where: short stacking energy: -625.594 Base-Backbone interact. energy: -2.554 local terms energy: -671.060682 where: bonds (distance) C4'-P energy: -110.852 bonds (distance) P-C4' energy: -128.147 flat angles C4'-P-C4' energy: -145.158 flat angles P-C4'-P energy: -97.936 tors. eta vs tors. theta energy: -188.968 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2123.336570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.336570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.408631 (E_RNA) where: Base-Base interactions energy: -1467.849 where: short stacking energy: -629.195 Base-Backbone interact. energy: 0.324 local terms energy: -657.883775 where: bonds (distance) C4'-P energy: -120.592 bonds (distance) P-C4' energy: -109.730 flat angles C4'-P-C4' energy: -142.892 flat angles P-C4'-P energy: -89.741 tors. eta vs tors. theta energy: -194.930 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2054.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.444010 (E_RNA) where: Base-Base interactions energy: -1389.913 where: short stacking energy: -581.402 Base-Backbone interact. energy: -1.422 local terms energy: -666.109000 where: bonds (distance) C4'-P energy: -125.013 bonds (distance) P-C4' energy: -120.467 flat angles C4'-P-C4' energy: -135.344 flat angles P-C4'-P energy: -88.406 tors. eta vs tors. theta energy: -196.879 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1931.409701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.409701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.692914 (E_RNA) where: Base-Base interactions energy: -1303.234 where: short stacking energy: -542.533 Base-Backbone interact. energy: -1.064 local terms energy: -631.394389 where: bonds (distance) C4'-P energy: -111.476 bonds (distance) P-C4' energy: -118.635 flat angles C4'-P-C4' energy: -129.478 flat angles P-C4'-P energy: -93.684 tors. eta vs tors. theta energy: -178.121 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1837.131107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.131107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.951719 (E_RNA) where: Base-Base interactions energy: -1248.993 where: short stacking energy: -514.382 Base-Backbone interact. energy: -2.656 local terms energy: -588.302744 where: bonds (distance) C4'-P energy: -111.496 bonds (distance) P-C4' energy: -94.052 flat angles C4'-P-C4' energy: -131.277 flat angles P-C4'-P energy: -88.895 tors. eta vs tors. theta energy: -162.583 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: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1690.389775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.389775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.260143 (E_RNA) where: Base-Base interactions energy: -1169.305 where: short stacking energy: -483.721 Base-Backbone interact. energy: -1.340 local terms energy: -522.615626 where: bonds (distance) C4'-P energy: -89.996 bonds (distance) P-C4' energy: -111.582 flat angles C4'-P-C4' energy: -106.771 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -143.231 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: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1619.382460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.382460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.292868 (E_RNA) where: Base-Base interactions energy: -1116.449 where: short stacking energy: -465.497 Base-Backbone interact. energy: 3.217 local terms energy: -512.061120 where: bonds (distance) C4'-P energy: -98.043 bonds (distance) P-C4' energy: -93.868 flat angles C4'-P-C4' energy: -119.166 flat angles P-C4'-P energy: -71.948 tors. eta vs tors. theta energy: -129.037 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1559.907676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.907676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.112532 (E_RNA) where: Base-Base interactions energy: -1083.962 where: short stacking energy: -436.165 Base-Backbone interact. energy: -1.902 local terms energy: -478.248796 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -91.261 flat angles C4'-P-C4' energy: -109.624 flat angles P-C4'-P energy: -73.520 tors. eta vs tors. theta energy: -122.465 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1476.719966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.719966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.998255 (E_RNA) where: Base-Base interactions energy: -997.234 where: short stacking energy: -422.004 Base-Backbone interact. energy: 2.202 local terms energy: -485.966204 where: bonds (distance) C4'-P energy: -96.128 bonds (distance) P-C4' energy: -98.374 flat angles C4'-P-C4' energy: -99.127 flat angles P-C4'-P energy: -73.489 tors. eta vs tors. theta energy: -118.849 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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2241.773469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.773469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.744634 (E_RNA) where: Base-Base interactions energy: -1530.103 where: short stacking energy: -662.829 Base-Backbone interact. energy: 2.607 local terms energy: -716.248418 where: bonds (distance) C4'-P energy: -116.773 bonds (distance) P-C4' energy: -133.846 flat angles C4'-P-C4' energy: -144.549 flat angles P-C4'-P energy: -115.611 tors. eta vs tors. theta energy: -205.470 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2168.454983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.454983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.001825 (E_RNA) where: Base-Base interactions energy: -1501.187 where: short stacking energy: -641.092 Base-Backbone interact. energy: -0.633 local terms energy: -670.182018 where: bonds (distance) C4'-P energy: -114.458 bonds (distance) P-C4' energy: -113.972 flat angles C4'-P-C4' energy: -146.627 flat angles P-C4'-P energy: -89.577 tors. eta vs tors. theta energy: -205.548 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2116.909169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.909169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.995080 (E_RNA) where: Base-Base interactions energy: -1449.304 where: short stacking energy: -595.872 Base-Backbone interact. energy: -2.012 local terms energy: -667.678546 where: bonds (distance) C4'-P energy: -126.589 bonds (distance) P-C4' energy: -135.852 flat angles C4'-P-C4' energy: -140.981 flat angles P-C4'-P energy: -80.351 tors. eta vs tors. theta energy: -183.906 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2002.441465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.441465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.090178 (E_RNA) where: Base-Base interactions energy: -1403.875 where: short stacking energy: -572.748 Base-Backbone interact. energy: -0.277 local terms energy: -601.938365 where: bonds (distance) C4'-P energy: -121.134 bonds (distance) P-C4' energy: -106.441 flat angles C4'-P-C4' energy: -120.533 flat angles P-C4'-P energy: -80.064 tors. eta vs tors. theta energy: -173.767 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1939.011536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.011536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.813734 (E_RNA) where: Base-Base interactions energy: -1339.123 where: short stacking energy: -559.605 Base-Backbone interact. energy: -1.585 local terms energy: -601.105453 where: bonds (distance) C4'-P energy: -113.955 bonds (distance) P-C4' energy: -110.151 flat angles C4'-P-C4' energy: -127.241 flat angles P-C4'-P energy: -81.371 tors. eta vs tors. theta energy: -168.387 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1814.694210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.694210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.532388 (E_RNA) where: Base-Base interactions energy: -1228.730 where: short stacking energy: -490.432 Base-Backbone interact. energy: 0.610 local terms energy: -589.412371 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -115.090 flat angles C4'-P-C4' energy: -119.820 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -154.632 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1711.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.421375 (E_RNA) where: Base-Base interactions energy: -1166.208 where: short stacking energy: -494.708 Base-Backbone interact. energy: -0.759 local terms energy: -550.454584 where: bonds (distance) C4'-P energy: -93.946 bonds (distance) P-C4' energy: -115.307 flat angles C4'-P-C4' energy: -118.591 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -153.881 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1678.986778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.986778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.127247 (E_RNA) where: Base-Base interactions energy: -1151.610 where: short stacking energy: -468.990 Base-Backbone interact. energy: 2.083 local terms energy: -532.599720 where: bonds (distance) C4'-P energy: -94.907 bonds (distance) P-C4' energy: -100.791 flat angles C4'-P-C4' energy: -115.902 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -142.968 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1573.715941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.715941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.802166 (E_RNA) where: Base-Base interactions energy: -1072.782 where: short stacking energy: -454.638 Base-Backbone interact. energy: -1.634 local terms energy: -503.386191 where: bonds (distance) C4'-P energy: -80.804 bonds (distance) P-C4' energy: -107.734 flat angles C4'-P-C4' energy: -125.381 flat angles P-C4'-P energy: -60.168 tors. eta vs tors. theta energy: -129.300 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1480.219178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.219178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.968692 (E_RNA) where: Base-Base interactions energy: -1008.929 where: short stacking energy: -416.192 Base-Backbone interact. energy: 0.268 local terms energy: -478.307849 where: bonds (distance) C4'-P energy: -94.658 bonds (distance) P-C4' energy: -88.789 flat angles C4'-P-C4' energy: -99.758 flat angles P-C4'-P energy: -67.664 tors. eta vs tors. theta energy: -127.439 Dist. restrs. and SS energy: 6.750 (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: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2222.759550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.759550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.080495 (E_RNA) where: Base-Base interactions energy: -1522.662 where: short stacking energy: -651.185 Base-Backbone interact. energy: -2.847 local terms energy: -700.572305 where: bonds (distance) C4'-P energy: -124.749 bonds (distance) P-C4' energy: -125.545 flat angles C4'-P-C4' energy: -139.117 flat angles P-C4'-P energy: -102.423 tors. eta vs tors. theta energy: -208.739 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2188.500505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.500505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.030083 (E_RNA) where: Base-Base interactions energy: -1499.356 where: short stacking energy: -644.504 Base-Backbone interact. energy: -0.683 local terms energy: -689.990189 where: bonds (distance) C4'-P energy: -111.107 bonds (distance) P-C4' energy: -123.940 flat angles C4'-P-C4' energy: -141.134 flat angles P-C4'-P energy: -100.859 tors. eta vs tors. theta energy: -212.950 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: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2097.866883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.866883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.850637 (E_RNA) where: Base-Base interactions energy: -1458.696 where: short stacking energy: -605.750 Base-Backbone interact. energy: 2.862 local terms energy: -645.016322 where: bonds (distance) C4'-P energy: -123.073 bonds (distance) P-C4' energy: -118.093 flat angles C4'-P-C4' energy: -137.681 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -183.458 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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2004.185233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.185233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.127478 (E_RNA) where: Base-Base interactions energy: -1385.991 where: short stacking energy: -541.841 Base-Backbone interact. energy: -1.326 local terms energy: -619.810059 where: bonds (distance) C4'-P energy: -116.263 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -116.748 flat angles P-C4'-P energy: -85.765 tors. eta vs tors. theta energy: -177.168 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1940.402911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.402911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.142467 (E_RNA) where: Base-Base interactions energy: -1342.691 where: short stacking energy: -564.238 Base-Backbone interact. energy: -0.337 local terms energy: -600.114862 where: bonds (distance) C4'-P energy: -100.074 bonds (distance) P-C4' energy: -96.996 flat angles C4'-P-C4' energy: -134.868 flat angles P-C4'-P energy: -84.864 tors. eta vs tors. theta energy: -183.314 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1782.638255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.638255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.078590 (E_RNA) where: Base-Base interactions energy: -1235.010 where: short stacking energy: -510.116 Base-Backbone interact. energy: -0.676 local terms energy: -549.392909 where: bonds (distance) C4'-P energy: -92.793 bonds (distance) P-C4' energy: -108.125 flat angles C4'-P-C4' energy: -125.995 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -147.585 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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1746.008918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.008918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.589680 (E_RNA) where: Base-Base interactions energy: -1229.960 where: short stacking energy: -505.265 Base-Backbone interact. energy: 1.722 local terms energy: -520.352164 where: bonds (distance) C4'-P energy: -83.116 bonds (distance) P-C4' energy: -92.528 flat angles C4'-P-C4' energy: -118.843 flat angles P-C4'-P energy: -81.576 tors. eta vs tors. theta energy: -144.289 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1661.244279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.244279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.113716 (E_RNA) where: Base-Base interactions energy: -1131.493 where: short stacking energy: -470.333 Base-Backbone interact. energy: -0.544 local terms energy: -532.077277 where: bonds (distance) C4'-P energy: -116.052 bonds (distance) P-C4' energy: -81.391 flat angles C4'-P-C4' energy: -123.153 flat angles P-C4'-P energy: -72.506 tors. eta vs tors. theta energy: -138.976 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: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1540.716062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.716062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.881348 (E_RNA) where: Base-Base interactions energy: -1047.396 where: short stacking energy: -434.042 Base-Backbone interact. energy: 0.233 local terms energy: -500.718337 where: bonds (distance) C4'-P energy: -91.712 bonds (distance) P-C4' energy: -99.055 flat angles C4'-P-C4' energy: -96.579 flat angles P-C4'-P energy: -84.180 tors. eta vs tors. theta energy: -129.192 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1481.328257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.328257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.593539 (E_RNA) where: Base-Base interactions energy: -1035.246 where: short stacking energy: -409.499 Base-Backbone interact. energy: -3.637 local terms energy: -448.710941 where: bonds (distance) C4'-P energy: -73.968 bonds (distance) P-C4' energy: -79.588 flat angles C4'-P-C4' energy: -126.903 flat angles P-C4'-P energy: -54.797 tors. eta vs tors. theta energy: -113.455 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2240.998921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.998921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.106618 (E_RNA) where: Base-Base interactions energy: -1548.781 where: short stacking energy: -648.802 Base-Backbone interact. energy: -0.305 local terms energy: -694.020502 where: bonds (distance) C4'-P energy: -130.934 bonds (distance) P-C4' energy: -118.959 flat angles C4'-P-C4' energy: -138.610 flat angles P-C4'-P energy: -98.650 tors. eta vs tors. theta energy: -206.867 Dist. restrs. and SS energy: 2.108 (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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2174.134358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.134358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.032202 (E_RNA) where: Base-Base interactions energy: -1489.518 where: short stacking energy: -632.192 Base-Backbone interact. energy: -1.560 local terms energy: -684.954580 where: bonds (distance) C4'-P energy: -132.638 bonds (distance) P-C4' energy: -126.053 flat angles C4'-P-C4' energy: -139.279 flat angles P-C4'-P energy: -88.599 tors. eta vs tors. theta energy: -198.386 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2115.241128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.241128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.269022 (E_RNA) where: Base-Base interactions energy: -1478.280 where: short stacking energy: -585.414 Base-Backbone interact. energy: -0.871 local terms energy: -639.118308 where: bonds (distance) C4'-P energy: -121.795 bonds (distance) P-C4' energy: -122.536 flat angles C4'-P-C4' energy: -135.921 flat angles P-C4'-P energy: -86.648 tors. eta vs tors. theta energy: -172.217 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2036.494539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.494539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.516485 (E_RNA) where: Base-Base interactions energy: -1417.890 where: short stacking energy: -571.743 Base-Backbone interact. energy: 0.101 local terms energy: -622.727292 where: bonds (distance) C4'-P energy: -98.237 bonds (distance) P-C4' energy: -118.743 flat angles C4'-P-C4' energy: -124.486 flat angles P-C4'-P energy: -98.462 tors. eta vs tors. theta energy: -182.800 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1967.564833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.564833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.218030 (E_RNA) where: Base-Base interactions energy: -1325.457 where: short stacking energy: -554.936 Base-Backbone interact. energy: -3.358 local terms energy: -644.402999 where: bonds (distance) C4'-P energy: -115.706 bonds (distance) P-C4' energy: -121.060 flat angles C4'-P-C4' energy: -140.397 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -178.036 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1814.116582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.116582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.524494 (E_RNA) where: Base-Base interactions energy: -1233.155 where: short stacking energy: -502.522 Base-Backbone interact. energy: -0.701 local terms energy: -582.669407 where: bonds (distance) C4'-P energy: -113.176 bonds (distance) P-C4' energy: -111.083 flat angles C4'-P-C4' energy: -126.021 flat angles P-C4'-P energy: -83.665 tors. eta vs tors. theta energy: -148.724 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1682.024834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.024834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.828583 (E_RNA) where: Base-Base interactions energy: -1132.646 where: short stacking energy: -479.665 Base-Backbone interact. energy: 3.168 local terms energy: -556.350463 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -100.770 flat angles C4'-P-C4' energy: -110.360 flat angles P-C4'-P energy: -86.219 tors. eta vs tors. theta energy: -155.862 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1652.272554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.272554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.052225 (E_RNA) where: Base-Base interactions energy: -1145.952 where: short stacking energy: -480.317 Base-Backbone interact. energy: -0.992 local terms energy: -514.108530 where: bonds (distance) C4'-P energy: -102.471 bonds (distance) P-C4' energy: -94.367 flat angles C4'-P-C4' energy: -96.628 flat angles P-C4'-P energy: -72.861 tors. eta vs tors. theta energy: -147.782 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1582.103939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.103939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.727134 (E_RNA) where: Base-Base interactions energy: -1089.647 where: short stacking energy: -447.197 Base-Backbone interact. energy: -1.340 local terms energy: -494.739974 where: bonds (distance) C4'-P energy: -79.408 bonds (distance) P-C4' energy: -108.622 flat angles C4'-P-C4' energy: -112.879 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -135.101 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1518.409420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.409420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.978543 (E_RNA) where: Base-Base interactions energy: -1042.204 where: short stacking energy: -410.208 Base-Backbone interact. energy: -3.520 local terms energy: -476.253795 where: bonds (distance) C4'-P energy: -92.696 bonds (distance) P-C4' energy: -105.291 flat angles C4'-P-C4' energy: -95.826 flat angles P-C4'-P energy: -51.670 tors. eta vs tors. theta energy: -130.771 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2245.886086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.886086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.882487 (E_RNA) where: Base-Base interactions energy: -1546.052 where: short stacking energy: -630.265 Base-Backbone interact. energy: -1.563 local terms energy: -700.267750 where: bonds (distance) C4'-P energy: -119.634 bonds (distance) P-C4' energy: -124.106 flat angles C4'-P-C4' energy: -153.236 flat angles P-C4'-P energy: -101.320 tors. eta vs tors. theta energy: -201.971 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2144.761045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.761045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.205375 (E_RNA) where: Base-Base interactions energy: -1462.703 where: short stacking energy: -624.472 Base-Backbone interact. energy: -2.388 local terms energy: -682.114257 where: bonds (distance) C4'-P energy: -125.938 bonds (distance) P-C4' energy: -120.548 flat angles C4'-P-C4' energy: -140.667 flat angles P-C4'-P energy: -89.964 tors. eta vs tors. theta energy: -204.996 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2089.732115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.846100 (E_RNA) where: Base-Base interactions energy: -1437.475 where: short stacking energy: -575.883 Base-Backbone interact. energy: -0.575 local terms energy: -654.796577 where: bonds (distance) C4'-P energy: -115.023 bonds (distance) P-C4' energy: -125.700 flat angles C4'-P-C4' energy: -134.239 flat angles P-C4'-P energy: -87.149 tors. eta vs tors. theta energy: -192.685 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2013.491603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.491603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.528613 (E_RNA) where: Base-Base interactions energy: -1365.025 where: short stacking energy: -558.550 Base-Backbone interact. energy: -0.389 local terms energy: -651.114517 where: bonds (distance) C4'-P energy: -113.800 bonds (distance) P-C4' energy: -123.059 flat angles C4'-P-C4' energy: -143.755 flat angles P-C4'-P energy: -92.407 tors. eta vs tors. theta energy: -178.094 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1917.890003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.890003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.225074 (E_RNA) where: Base-Base interactions energy: -1324.592 where: short stacking energy: -543.329 Base-Backbone interact. energy: -1.568 local terms energy: -595.065704 where: bonds (distance) C4'-P energy: -101.030 bonds (distance) P-C4' energy: -121.209 flat angles C4'-P-C4' energy: -121.535 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -168.355 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1833.555649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.555649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.568899 (E_RNA) where: Base-Base interactions energy: -1239.549 where: short stacking energy: -509.902 Base-Backbone interact. energy: -2.919 local terms energy: -594.101505 where: bonds (distance) C4'-P energy: -102.391 bonds (distance) P-C4' energy: -109.696 flat angles C4'-P-C4' energy: -130.341 flat angles P-C4'-P energy: -83.870 tors. eta vs tors. theta energy: -167.803 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1697.607549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.607549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.845165 (E_RNA) where: Base-Base interactions energy: -1156.093 where: short stacking energy: -483.552 Base-Backbone interact. energy: -0.870 local terms energy: -542.882085 where: bonds (distance) C4'-P energy: -109.704 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -122.403 flat angles P-C4'-P energy: -79.989 tors. eta vs tors. theta energy: -141.833 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: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1683.067269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.067269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.547181 (E_RNA) where: Base-Base interactions energy: -1150.356 where: short stacking energy: -481.747 Base-Backbone interact. energy: -2.456 local terms energy: -533.735032 where: bonds (distance) C4'-P energy: -69.458 bonds (distance) P-C4' energy: -104.442 flat angles C4'-P-C4' energy: -123.315 flat angles P-C4'-P energy: -84.706 tors. eta vs tors. theta energy: -151.814 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: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1590.772329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.772329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.562052 (E_RNA) where: Base-Base interactions energy: -1060.161 where: short stacking energy: -434.354 Base-Backbone interact. energy: -0.188 local terms energy: -533.212913 where: bonds (distance) C4'-P energy: -102.097 bonds (distance) P-C4' energy: -90.369 flat angles C4'-P-C4' energy: -118.318 flat angles P-C4'-P energy: -81.800 tors. eta vs tors. theta energy: -140.628 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1476.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.339544 (E_RNA) where: Base-Base interactions energy: -986.278 where: short stacking energy: -399.325 Base-Backbone interact. energy: -1.309 local terms energy: -497.752849 where: bonds (distance) C4'-P energy: -102.326 bonds (distance) P-C4' energy: -99.636 flat angles C4'-P-C4' energy: -108.151 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -123.047 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2248.367664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.367664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.511753 (E_RNA) where: Base-Base interactions energy: -1555.597 where: short stacking energy: -649.089 Base-Backbone interact. energy: -0.890 local terms energy: -694.025192 where: bonds (distance) C4'-P energy: -130.130 bonds (distance) P-C4' energy: -127.973 flat angles C4'-P-C4' energy: -136.843 flat angles P-C4'-P energy: -99.077 tors. eta vs tors. theta energy: -200.001 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2186.239864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.239864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.080005 (E_RNA) where: Base-Base interactions energy: -1488.545 where: short stacking energy: -643.807 Base-Backbone interact. energy: -3.975 local terms energy: -697.560164 where: bonds (distance) C4'-P energy: -122.223 bonds (distance) P-C4' energy: -126.170 flat angles C4'-P-C4' energy: -137.550 flat angles P-C4'-P energy: -101.092 tors. eta vs tors. theta energy: -210.524 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: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2095.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.306009 (E_RNA) where: Base-Base interactions energy: -1486.123 where: short stacking energy: -621.872 Base-Backbone interact. energy: -2.625 local terms energy: -610.558771 where: bonds (distance) C4'-P energy: -96.195 bonds (distance) P-C4' energy: -101.477 flat angles C4'-P-C4' energy: -137.703 flat angles P-C4'-P energy: -85.905 tors. eta vs tors. theta energy: -189.279 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2054.036519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.036519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.840204 (E_RNA) where: Base-Base interactions energy: -1426.869 where: short stacking energy: -579.784 Base-Backbone interact. energy: -1.661 local terms energy: -628.310131 where: bonds (distance) C4'-P energy: -107.662 bonds (distance) P-C4' energy: -98.795 flat angles C4'-P-C4' energy: -142.419 flat angles P-C4'-P energy: -88.921 tors. eta vs tors. theta energy: -190.512 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1933.102759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.102759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.896726 (E_RNA) where: Base-Base interactions energy: -1336.153 where: short stacking energy: -551.119 Base-Backbone interact. energy: -0.516 local terms energy: -599.227222 where: bonds (distance) C4'-P energy: -103.087 bonds (distance) P-C4' energy: -120.449 flat angles C4'-P-C4' energy: -115.669 flat angles P-C4'-P energy: -82.406 tors. eta vs tors. theta energy: -177.616 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1804.480617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.480617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.889851 (E_RNA) where: Base-Base interactions energy: -1213.627 where: short stacking energy: -522.825 Base-Backbone interact. energy: -3.489 local terms energy: -589.774365 where: bonds (distance) C4'-P energy: -106.277 bonds (distance) P-C4' energy: -114.156 flat angles C4'-P-C4' energy: -116.225 flat angles P-C4'-P energy: -93.634 tors. eta vs tors. theta energy: -159.482 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1715.678858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.678858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.275975 (E_RNA) where: Base-Base interactions energy: -1166.241 where: short stacking energy: -497.717 Base-Backbone interact. energy: 0.604 local terms energy: -553.639367 where: bonds (distance) C4'-P energy: -112.253 bonds (distance) P-C4' energy: -112.896 flat angles C4'-P-C4' energy: -113.464 flat angles P-C4'-P energy: -66.619 tors. eta vs tors. theta energy: -148.407 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: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1670.847272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.847272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.769919 (E_RNA) where: Base-Base interactions energy: -1137.544 where: short stacking energy: -468.589 Base-Backbone interact. energy: -0.548 local terms energy: -536.677123 where: bonds (distance) C4'-P energy: -89.775 bonds (distance) P-C4' energy: -104.895 flat angles C4'-P-C4' energy: -125.195 flat angles P-C4'-P energy: -75.588 tors. eta vs tors. theta energy: -141.225 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: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1566.468628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.468628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.298641 (E_RNA) where: Base-Base interactions energy: -1074.517 where: short stacking energy: -436.102 Base-Backbone interact. energy: -4.224 local terms energy: -494.557898 where: bonds (distance) C4'-P energy: -106.633 bonds (distance) P-C4' energy: -106.780 flat angles C4'-P-C4' energy: -100.329 flat angles P-C4'-P energy: -63.962 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1490.705085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.705085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.182812 (E_RNA) where: Base-Base interactions energy: -1027.882 where: short stacking energy: -405.135 Base-Backbone interact. energy: 1.650 local terms energy: -488.950260 where: bonds (distance) C4'-P energy: -95.570 bonds (distance) P-C4' energy: -90.329 flat angles C4'-P-C4' energy: -107.722 flat angles P-C4'-P energy: -66.798 tors. eta vs tors. theta energy: -128.531 Dist. restrs. and SS energy: 24.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2222.420606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.420606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.220319 (E_RNA) where: Base-Base interactions energy: -1515.474 where: short stacking energy: -661.659 Base-Backbone interact. energy: -1.468 local terms energy: -711.277482 where: bonds (distance) C4'-P energy: -119.915 bonds (distance) P-C4' energy: -131.533 flat angles C4'-P-C4' energy: -146.135 flat angles P-C4'-P energy: -102.724 tors. eta vs tors. theta energy: -210.971 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2170.085927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.085927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.589402 (E_RNA) where: Base-Base interactions energy: -1523.802 where: short stacking energy: -609.383 Base-Backbone interact. energy: -0.487 local terms energy: -647.299852 where: bonds (distance) C4'-P energy: -110.728 bonds (distance) P-C4' energy: -127.117 flat angles C4'-P-C4' energy: -134.587 flat angles P-C4'-P energy: -79.600 tors. eta vs tors. theta energy: -195.268 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2128.849886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.849886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.245250 (E_RNA) where: Base-Base interactions energy: -1476.631 where: short stacking energy: -599.159 Base-Backbone interact. energy: -3.130 local terms energy: -651.484501 where: bonds (distance) C4'-P energy: -121.411 bonds (distance) P-C4' energy: -117.062 flat angles C4'-P-C4' energy: -138.003 flat angles P-C4'-P energy: -93.698 tors. eta vs tors. theta energy: -181.311 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: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2004.716299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.716299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.545622 (E_RNA) where: Base-Base interactions energy: -1401.584 where: short stacking energy: -580.972 Base-Backbone interact. energy: -1.164 local terms energy: -605.797414 where: bonds (distance) C4'-P energy: -99.988 bonds (distance) P-C4' energy: -112.165 flat angles C4'-P-C4' energy: -130.196 flat angles P-C4'-P energy: -92.700 tors. eta vs tors. theta energy: -170.748 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1947.187748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.187748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.647374 (E_RNA) where: Base-Base interactions energy: -1352.861 where: short stacking energy: -570.710 Base-Backbone interact. energy: -1.957 local terms energy: -595.828802 where: bonds (distance) C4'-P energy: -104.252 bonds (distance) P-C4' energy: -96.719 flat angles C4'-P-C4' energy: -120.267 flat angles P-C4'-P energy: -92.986 tors. eta vs tors. theta energy: -181.605 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: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1780.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.535335 (E_RNA) where: Base-Base interactions energy: -1197.456 where: short stacking energy: -517.794 Base-Backbone interact. energy: -1.798 local terms energy: -585.281029 where: bonds (distance) C4'-P energy: -97.167 bonds (distance) P-C4' energy: -104.815 flat angles C4'-P-C4' energy: -118.005 flat angles P-C4'-P energy: -95.942 tors. eta vs tors. theta energy: -169.352 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1725.598233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.598233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.861983 (E_RNA) where: Base-Base interactions energy: -1205.514 where: short stacking energy: -496.112 Base-Backbone interact. energy: -2.095 local terms energy: -520.253352 where: bonds (distance) C4'-P energy: -97.919 bonds (distance) P-C4' energy: -94.277 flat angles C4'-P-C4' energy: -114.531 flat angles P-C4'-P energy: -75.745 tors. eta vs tors. theta energy: -137.781 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: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1696.504642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.504642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.686381 (E_RNA) where: Base-Base interactions energy: -1173.956 where: short stacking energy: -489.463 Base-Backbone interact. energy: -2.569 local terms energy: -524.161137 where: bonds (distance) C4'-P energy: -90.246 bonds (distance) P-C4' energy: -98.219 flat angles C4'-P-C4' energy: -121.930 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -137.213 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1627.403800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.403800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.504526 (E_RNA) where: Base-Base interactions energy: -1106.137 where: short stacking energy: -466.803 Base-Backbone interact. energy: -2.283 local terms energy: -525.084910 where: bonds (distance) C4'-P energy: -89.068 bonds (distance) P-C4' energy: -115.433 flat angles C4'-P-C4' energy: -116.087 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -145.787 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1476.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.060150 (E_RNA) where: Base-Base interactions energy: -1013.158 where: short stacking energy: -445.473 Base-Backbone interact. energy: -2.173 local terms energy: -475.728846 where: bonds (distance) C4'-P energy: -87.456 bonds (distance) P-C4' energy: -100.963 flat angles C4'-P-C4' energy: -111.110 flat angles P-C4'-P energy: -72.241 tors. eta vs tors. theta energy: -103.960 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2251.630855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.630855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.038934 (E_RNA) where: Base-Base interactions energy: -1560.703 where: short stacking energy: -672.236 Base-Backbone interact. energy: -1.117 local terms energy: -696.218749 where: bonds (distance) C4'-P energy: -124.685 bonds (distance) P-C4' energy: -122.407 flat angles C4'-P-C4' energy: -141.432 flat angles P-C4'-P energy: -93.528 tors. eta vs tors. theta energy: -214.166 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2180.099462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.099462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.694753 (E_RNA) where: Base-Base interactions energy: -1532.445 where: short stacking energy: -625.517 Base-Backbone interact. energy: -1.117 local terms energy: -648.133149 where: bonds (distance) C4'-P energy: -106.471 bonds (distance) P-C4' energy: -114.863 flat angles C4'-P-C4' energy: -138.097 flat angles P-C4'-P energy: -86.179 tors. eta vs tors. theta energy: -202.523 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2091.405733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.405733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.877573 (E_RNA) where: Base-Base interactions energy: -1438.213 where: short stacking energy: -607.107 Base-Backbone interact. energy: -2.321 local terms energy: -653.344116 where: bonds (distance) C4'-P energy: -117.716 bonds (distance) P-C4' energy: -106.542 flat angles C4'-P-C4' energy: -146.342 flat angles P-C4'-P energy: -91.463 tors. eta vs tors. theta energy: -191.281 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: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2029.443627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.443627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.914390 (E_RNA) where: Base-Base interactions energy: -1405.318 where: short stacking energy: -601.525 Base-Backbone interact. energy: -3.551 local terms energy: -626.045432 where: bonds (distance) C4'-P energy: -104.386 bonds (distance) P-C4' energy: -113.223 flat angles C4'-P-C4' energy: -126.307 flat angles P-C4'-P energy: -87.364 tors. eta vs tors. theta energy: -194.765 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1959.521605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.521605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.017579 (E_RNA) where: Base-Base interactions energy: -1381.079 where: short stacking energy: -550.931 Base-Backbone interact. energy: -1.320 local terms energy: -579.618655 where: bonds (distance) C4'-P energy: -96.902 bonds (distance) P-C4' energy: -98.167 flat angles C4'-P-C4' energy: -133.674 flat angles P-C4'-P energy: -78.417 tors. eta vs tors. theta energy: -172.459 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: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1790.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.496691 (E_RNA) where: Base-Base interactions energy: -1215.868 where: short stacking energy: -503.466 Base-Backbone interact. energy: -1.420 local terms energy: -577.208649 where: bonds (distance) C4'-P energy: -93.951 bonds (distance) P-C4' energy: -114.642 flat angles C4'-P-C4' energy: -124.348 flat angles P-C4'-P energy: -72.441 tors. eta vs tors. theta energy: -171.827 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1760.642501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.642501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.150424 (E_RNA) where: Base-Base interactions energy: -1200.327 where: short stacking energy: -481.808 Base-Backbone interact. energy: -0.242 local terms energy: -562.580788 where: bonds (distance) C4'-P energy: -98.244 bonds (distance) P-C4' energy: -112.345 flat angles C4'-P-C4' energy: -124.455 flat angles P-C4'-P energy: -89.507 tors. eta vs tors. theta energy: -138.030 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: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1708.609180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.609180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.141404 (E_RNA) where: Base-Base interactions energy: -1186.007 where: short stacking energy: -496.710 Base-Backbone interact. energy: 2.553 local terms energy: -529.687480 where: bonds (distance) C4'-P energy: -102.419 bonds (distance) P-C4' energy: -92.715 flat angles C4'-P-C4' energy: -115.736 flat angles P-C4'-P energy: -78.138 tors. eta vs tors. theta energy: -140.679 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1594.178053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.178053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.770987 (E_RNA) where: Base-Base interactions energy: -1118.606 where: short stacking energy: -459.594 Base-Backbone interact. energy: 0.258 local terms energy: -478.423100 where: bonds (distance) C4'-P energy: -88.057 bonds (distance) P-C4' energy: -99.953 flat angles C4'-P-C4' energy: -100.000 flat angles P-C4'-P energy: -64.396 tors. eta vs tors. theta energy: -126.017 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1507.030383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.030383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.716802 (E_RNA) where: Base-Base interactions energy: -1043.704 where: short stacking energy: -431.993 Base-Backbone interact. energy: -4.007 local terms energy: -464.005591 where: bonds (distance) C4'-P energy: -93.716 bonds (distance) P-C4' energy: -97.820 flat angles C4'-P-C4' energy: -95.355 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -119.371 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2223.308530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.308530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.811221 (E_RNA) where: Base-Base interactions energy: -1524.229 where: short stacking energy: -650.150 Base-Backbone interact. energy: -0.044 local terms energy: -702.538782 where: bonds (distance) C4'-P energy: -122.923 bonds (distance) P-C4' energy: -129.056 flat angles C4'-P-C4' energy: -146.268 flat angles P-C4'-P energy: -97.294 tors. eta vs tors. theta energy: -206.997 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: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2180.513590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.513590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.626989 (E_RNA) where: Base-Base interactions energy: -1525.179 where: short stacking energy: -637.565 Base-Backbone interact. energy: -0.841 local terms energy: -656.607313 where: bonds (distance) C4'-P energy: -114.955 bonds (distance) P-C4' energy: -116.458 flat angles C4'-P-C4' energy: -133.637 flat angles P-C4'-P energy: -90.790 tors. eta vs tors. theta energy: -200.767 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: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2110.323418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.323418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.993916 (E_RNA) where: Base-Base interactions energy: -1479.120 where: short stacking energy: -609.306 Base-Backbone interact. energy: -2.488 local terms energy: -630.386484 where: bonds (distance) C4'-P energy: -123.216 bonds (distance) P-C4' energy: -104.105 flat angles C4'-P-C4' energy: -134.974 flat angles P-C4'-P energy: -81.038 tors. eta vs tors. theta energy: -187.054 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2021.849081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.849081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.521987 (E_RNA) where: Base-Base interactions energy: -1382.489 where: short stacking energy: -598.652 Base-Backbone interact. energy: -2.389 local terms energy: -638.644656 where: bonds (distance) C4'-P energy: -120.708 bonds (distance) P-C4' energy: -116.734 flat angles C4'-P-C4' energy: -125.675 flat angles P-C4'-P energy: -90.236 tors. eta vs tors. theta energy: -185.292 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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1905.521790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.521790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.961069 (E_RNA) where: Base-Base interactions energy: -1327.048 where: short stacking energy: -527.783 Base-Backbone interact. energy: -2.545 local terms energy: -578.367317 where: bonds (distance) C4'-P energy: -101.054 bonds (distance) P-C4' energy: -109.606 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -77.254 tors. eta vs tors. theta energy: -152.528 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1759.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.198406 (E_RNA) where: Base-Base interactions energy: -1195.904 where: short stacking energy: -504.136 Base-Backbone interact. energy: -1.008 local terms energy: -565.286708 where: bonds (distance) C4'-P energy: -93.669 bonds (distance) P-C4' energy: -118.230 flat angles C4'-P-C4' energy: -129.046 flat angles P-C4'-P energy: -71.292 tors. eta vs tors. theta energy: -153.049 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1748.087354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.087354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.879612 (E_RNA) where: Base-Base interactions energy: -1202.871 where: short stacking energy: -483.564 Base-Backbone interact. energy: -0.711 local terms energy: -547.298208 where: bonds (distance) C4'-P energy: -108.073 bonds (distance) P-C4' energy: -96.895 flat angles C4'-P-C4' energy: -112.412 flat angles P-C4'-P energy: -73.970 tors. eta vs tors. theta energy: -155.948 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: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1674.129251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.129251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.294681 (E_RNA) where: Base-Base interactions energy: -1155.863 where: short stacking energy: -484.285 Base-Backbone interact. energy: -0.639 local terms energy: -520.791944 where: bonds (distance) C4'-P energy: -83.137 bonds (distance) P-C4' energy: -120.137 flat angles C4'-P-C4' energy: -103.494 flat angles P-C4'-P energy: -79.229 tors. eta vs tors. theta energy: -134.795 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1552.131573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.131573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.781974 (E_RNA) where: Base-Base interactions energy: -1061.015 where: short stacking energy: -415.266 Base-Backbone interact. energy: 0.254 local terms energy: -495.020888 where: bonds (distance) C4'-P energy: -96.711 bonds (distance) P-C4' energy: -91.346 flat angles C4'-P-C4' energy: -108.918 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -130.324 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1527.975574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.975574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.008920 (E_RNA) where: Base-Base interactions energy: -1027.672 where: short stacking energy: -413.627 Base-Backbone interact. energy: -4.063 local terms energy: -499.273302 where: bonds (distance) C4'-P energy: -102.428 bonds (distance) P-C4' energy: -78.927 flat angles C4'-P-C4' energy: -119.151 flat angles P-C4'-P energy: -77.433 tors. eta vs tors. theta energy: -121.335 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2212.562046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.562046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.802681 (E_RNA) where: Base-Base interactions energy: -1524.649 where: short stacking energy: -657.059 Base-Backbone interact. energy: -1.744 local terms energy: -690.409986 where: bonds (distance) C4'-P energy: -120.802 bonds (distance) P-C4' energy: -118.541 flat angles C4'-P-C4' energy: -145.572 flat angles P-C4'-P energy: -98.686 tors. eta vs tors. theta energy: -206.810 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2178.860736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.860736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.162446 (E_RNA) where: Base-Base interactions energy: -1522.131 where: short stacking energy: -637.688 Base-Backbone interact. energy: -2.210 local terms energy: -656.820771 where: bonds (distance) C4'-P energy: -98.147 bonds (distance) P-C4' energy: -121.365 flat angles C4'-P-C4' energy: -139.227 flat angles P-C4'-P energy: -90.452 tors. eta vs tors. theta energy: -207.630 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: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2103.422922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.422922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.150534 (E_RNA) where: Base-Base interactions energy: -1480.611 where: short stacking energy: -601.784 Base-Backbone interact. energy: -3.157 local terms energy: -622.382220 where: bonds (distance) C4'-P energy: -111.369 bonds (distance) P-C4' energy: -99.718 flat angles C4'-P-C4' energy: -149.266 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -177.884 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1967.886897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.886897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.306096 (E_RNA) where: Base-Base interactions energy: -1361.284 where: short stacking energy: -575.001 Base-Backbone interact. energy: 1.079 local terms energy: -611.100372 where: bonds (distance) C4'-P energy: -112.577 bonds (distance) P-C4' energy: -115.775 flat angles C4'-P-C4' energy: -126.250 flat angles P-C4'-P energy: -89.724 tors. eta vs tors. theta energy: -166.774 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: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1967.955540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.955540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.890210 (E_RNA) where: Base-Base interactions energy: -1365.083 where: short stacking energy: -564.020 Base-Backbone interact. energy: -4.626 local terms energy: -601.182204 where: bonds (distance) C4'-P energy: -104.707 bonds (distance) P-C4' energy: -106.551 flat angles C4'-P-C4' energy: -129.716 flat angles P-C4'-P energy: -89.242 tors. eta vs tors. theta energy: -170.966 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: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1826.657331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.657331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.862360 (E_RNA) where: Base-Base interactions energy: -1229.976 where: short stacking energy: -513.125 Base-Backbone interact. energy: -3.439 local terms energy: -595.446680 where: bonds (distance) C4'-P energy: -110.546 bonds (distance) P-C4' energy: -110.115 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -92.127 tors. eta vs tors. theta energy: -155.341 Dist. restrs. and SS energy: 2.205 (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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1779.744333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.744333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.274076 (E_RNA) where: Base-Base interactions energy: -1203.542 where: short stacking energy: -516.866 Base-Backbone interact. energy: -3.753 local terms energy: -575.979113 where: bonds (distance) C4'-P energy: -109.844 bonds (distance) P-C4' energy: -112.769 flat angles C4'-P-C4' energy: -109.020 flat angles P-C4'-P energy: -78.997 tors. eta vs tors. theta energy: -165.350 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1667.854207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.854207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.718621 (E_RNA) where: Base-Base interactions energy: -1167.418 where: short stacking energy: -444.767 Base-Backbone interact. energy: -2.521 local terms energy: -500.780029 where: bonds (distance) C4'-P energy: -91.997 bonds (distance) P-C4' energy: -100.283 flat angles C4'-P-C4' energy: -109.742 flat angles P-C4'-P energy: -70.911 tors. eta vs tors. theta energy: -127.847 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1581.061934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.061934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.135319 (E_RNA) where: Base-Base interactions energy: -1060.623 where: short stacking energy: -463.814 Base-Backbone interact. energy: -2.410 local terms energy: -522.101769 where: bonds (distance) C4'-P energy: -112.403 bonds (distance) P-C4' energy: -93.978 flat angles C4'-P-C4' energy: -115.457 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -134.785 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1473.625537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.625537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.435449 (E_RNA) where: Base-Base interactions energy: -959.121 where: short stacking energy: -410.421 Base-Backbone interact. energy: -2.963 local terms energy: -520.351397 where: bonds (distance) C4'-P energy: -108.488 bonds (distance) P-C4' energy: -99.594 flat angles C4'-P-C4' energy: -117.670 flat angles P-C4'-P energy: -73.837 tors. eta vs tors. theta energy: -120.761 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2244.192287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.192287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.433949 (E_RNA) where: Base-Base interactions energy: -1531.592 where: short stacking energy: -655.361 Base-Backbone interact. energy: 1.668 local terms energy: -719.509696 where: bonds (distance) C4'-P energy: -123.835 bonds (distance) P-C4' energy: -133.180 flat angles C4'-P-C4' energy: -144.213 flat angles P-C4'-P energy: -109.388 tors. eta vs tors. theta energy: -208.893 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: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2202.301630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.301630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.510281 (E_RNA) where: Base-Base interactions energy: -1527.254 where: short stacking energy: -637.079 Base-Backbone interact. energy: -2.524 local terms energy: -673.732244 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -140.070 flat angles P-C4'-P energy: -84.188 tors. eta vs tors. theta energy: -207.233 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2104.197788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.197788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.256613 (E_RNA) where: Base-Base interactions energy: -1464.559 where: short stacking energy: -613.222 Base-Backbone interact. energy: -1.120 local terms energy: -642.577350 where: bonds (distance) C4'-P energy: -95.068 bonds (distance) P-C4' energy: -122.109 flat angles C4'-P-C4' energy: -137.386 flat angles P-C4'-P energy: -96.951 tors. eta vs tors. theta energy: -191.064 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1960.477364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.477364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.013074 (E_RNA) where: Base-Base interactions energy: -1334.429 where: short stacking energy: -585.692 Base-Backbone interact. energy: -0.457 local terms energy: -630.127514 where: bonds (distance) C4'-P energy: -117.312 bonds (distance) P-C4' energy: -108.831 flat angles C4'-P-C4' energy: -134.171 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -194.038 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1982.679290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.679290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.194737 (E_RNA) where: Base-Base interactions energy: -1396.810 where: short stacking energy: -571.168 Base-Backbone interact. energy: -0.440 local terms energy: -587.945005 where: bonds (distance) C4'-P energy: -95.643 bonds (distance) P-C4' energy: -116.003 flat angles C4'-P-C4' energy: -132.968 flat angles P-C4'-P energy: -72.416 tors. eta vs tors. theta energy: -170.915 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1850.507775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.507775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.416915 (E_RNA) where: Base-Base interactions energy: -1277.019 where: short stacking energy: -541.141 Base-Backbone interact. energy: -2.042 local terms energy: -575.355496 where: bonds (distance) C4'-P energy: -96.596 bonds (distance) P-C4' energy: -109.085 flat angles C4'-P-C4' energy: -125.471 flat angles P-C4'-P energy: -75.646 tors. eta vs tors. theta energy: -168.559 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: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1776.013721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.013721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.122975 (E_RNA) where: Base-Base interactions energy: -1229.733 where: short stacking energy: -513.627 Base-Backbone interact. energy: 2.447 local terms energy: -551.837097 where: bonds (distance) C4'-P energy: -113.335 bonds (distance) P-C4' energy: -91.873 flat angles C4'-P-C4' energy: -122.838 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -153.931 Dist. restrs. and SS energy: 3.109 (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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1659.408495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.408495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.777375 (E_RNA) where: Base-Base interactions energy: -1180.882 where: short stacking energy: -515.841 Base-Backbone interact. energy: -2.439 local terms energy: -485.456548 where: bonds (distance) C4'-P energy: -91.908 bonds (distance) P-C4' energy: -81.544 flat angles C4'-P-C4' energy: -109.691 flat angles P-C4'-P energy: -44.550 tors. eta vs tors. theta energy: -157.763 Dist. restrs. and SS energy: 9.369 (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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1589.476003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.476003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.694083 (E_RNA) where: Base-Base interactions energy: -1115.547 where: short stacking energy: -458.150 Base-Backbone interact. energy: 0.001 local terms energy: -479.148243 where: bonds (distance) C4'-P energy: -94.325 bonds (distance) P-C4' energy: -76.792 flat angles C4'-P-C4' energy: -101.319 flat angles P-C4'-P energy: -61.960 tors. eta vs tors. theta energy: -144.753 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1454.201077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.201077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.168098 (E_RNA) where: Base-Base interactions energy: -991.615 where: short stacking energy: -420.003 Base-Backbone interact. energy: 3.426 local terms energy: -472.979752 where: bonds (distance) C4'-P energy: -97.265 bonds (distance) P-C4' energy: -105.125 flat angles C4'-P-C4' energy: -97.941 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -115.879 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2216.442437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.442437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.144765 (E_RNA) where: Base-Base interactions energy: -1520.979 where: short stacking energy: -657.510 Base-Backbone interact. energy: -1.591 local terms energy: -698.574857 where: bonds (distance) C4'-P energy: -115.218 bonds (distance) P-C4' energy: -127.174 flat angles C4'-P-C4' energy: -154.554 flat angles P-C4'-P energy: -96.720 tors. eta vs tors. theta energy: -204.909 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2210.977100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.977100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.206565 (E_RNA) where: Base-Base interactions energy: -1531.299 where: short stacking energy: -616.140 Base-Backbone interact. energy: -2.711 local terms energy: -679.196867 where: bonds (distance) C4'-P energy: -115.630 bonds (distance) P-C4' energy: -118.272 flat angles C4'-P-C4' energy: -145.200 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -202.752 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2087.581223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.581223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.505001 (E_RNA) where: Base-Base interactions energy: -1447.588 where: short stacking energy: -594.029 Base-Backbone interact. energy: -3.092 local terms energy: -639.825076 where: bonds (distance) C4'-P energy: -106.687 bonds (distance) P-C4' energy: -119.139 flat angles C4'-P-C4' energy: -131.543 flat angles P-C4'-P energy: -88.005 tors. eta vs tors. theta energy: -194.450 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: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2008.969498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.969498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.230913 (E_RNA) where: Base-Base interactions energy: -1375.583 where: short stacking energy: -579.619 Base-Backbone interact. energy: -0.413 local terms energy: -635.235196 where: bonds (distance) C4'-P energy: -115.846 bonds (distance) P-C4' energy: -122.769 flat angles C4'-P-C4' energy: -132.562 flat angles P-C4'-P energy: -84.311 tors. eta vs tors. theta energy: -179.747 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1913.541229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.541229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.388213 (E_RNA) where: Base-Base interactions energy: -1295.991 where: short stacking energy: -546.538 Base-Backbone interact. energy: -1.791 local terms energy: -618.605628 where: bonds (distance) C4'-P energy: -109.256 bonds (distance) P-C4' energy: -120.584 flat angles C4'-P-C4' energy: -132.338 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -172.265 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1825.592302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.592302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.527294 (E_RNA) where: Base-Base interactions energy: -1254.339 where: short stacking energy: -498.950 Base-Backbone interact. energy: 2.749 local terms energy: -577.938115 where: bonds (distance) C4'-P energy: -102.144 bonds (distance) P-C4' energy: -110.504 flat angles C4'-P-C4' energy: -117.146 flat angles P-C4'-P energy: -82.856 tors. eta vs tors. theta energy: -165.289 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1773.269124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.269124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.999999 (E_RNA) where: Base-Base interactions energy: -1215.001 where: short stacking energy: -511.008 Base-Backbone interact. energy: -3.575 local terms energy: -556.424025 where: bonds (distance) C4'-P energy: -81.652 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -123.745 flat angles P-C4'-P energy: -70.289 tors. eta vs tors. theta energy: -163.981 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1644.439496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.439496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.373796 (E_RNA) where: Base-Base interactions energy: -1115.167 where: short stacking energy: -436.104 Base-Backbone interact. energy: -3.057 local terms energy: -530.149575 where: bonds (distance) C4'-P energy: -101.453 bonds (distance) P-C4' energy: -93.745 flat angles C4'-P-C4' energy: -111.286 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -134.462 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: 315 Temperature: 1.300000 Total energy: -1586.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.698023 (E_RNA) where: Base-Base interactions energy: -1062.417 where: short stacking energy: -450.617 Base-Backbone interact. energy: -3.532 local terms energy: -527.749237 where: bonds (distance) C4'-P energy: -117.737 bonds (distance) P-C4' energy: -103.725 flat angles C4'-P-C4' energy: -108.827 flat angles P-C4'-P energy: -71.942 tors. eta vs tors. theta energy: -125.518 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1466.100876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.100876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.536923 (E_RNA) where: Base-Base interactions energy: -1019.714 where: short stacking energy: -428.385 Base-Backbone interact. energy: -0.526 local terms energy: -456.296918 where: bonds (distance) C4'-P energy: -86.492 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -110.049 flat angles P-C4'-P energy: -62.469 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 10.436 (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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2235.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.477369 (E_RNA) where: Base-Base interactions energy: -1508.477 where: short stacking energy: -630.336 Base-Backbone interact. energy: -3.812 local terms energy: -727.188184 where: bonds (distance) C4'-P energy: -131.374 bonds (distance) P-C4' energy: -139.881 flat angles C4'-P-C4' energy: -156.987 flat angles P-C4'-P energy: -93.379 tors. eta vs tors. theta energy: -205.566 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2204.045814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.045814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.251468 (E_RNA) where: Base-Base interactions energy: -1542.269 where: short stacking energy: -646.233 Base-Backbone interact. energy: -1.779 local terms energy: -664.203601 where: bonds (distance) C4'-P energy: -108.766 bonds (distance) P-C4' energy: -117.252 flat angles C4'-P-C4' energy: -140.484 flat angles P-C4'-P energy: -91.028 tors. eta vs tors. theta energy: -206.674 Dist. restrs. and SS energy: 4.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2096.443191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.443191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.936827 (E_RNA) where: Base-Base interactions energy: -1454.008 where: short stacking energy: -593.854 Base-Backbone interact. energy: -2.704 local terms energy: -643.224659 where: bonds (distance) C4'-P energy: -116.311 bonds (distance) P-C4' energy: -109.128 flat angles C4'-P-C4' energy: -137.779 flat angles P-C4'-P energy: -99.894 tors. eta vs tors. theta energy: -180.112 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1996.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.578693 (E_RNA) where: Base-Base interactions energy: -1378.190 where: short stacking energy: -569.501 Base-Backbone interact. energy: -2.655 local terms energy: -618.733522 where: bonds (distance) C4'-P energy: -109.694 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -139.482 flat angles P-C4'-P energy: -87.502 tors. eta vs tors. theta energy: -182.113 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: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1908.701385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.701385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.178363 (E_RNA) where: Base-Base interactions energy: -1314.483 where: short stacking energy: -538.216 Base-Backbone interact. energy: -1.739 local terms energy: -597.956244 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -111.779 flat angles C4'-P-C4' energy: -137.729 flat angles P-C4'-P energy: -70.518 tors. eta vs tors. theta energy: -172.165 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1834.562267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.562267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.690714 (E_RNA) where: Base-Base interactions energy: -1252.277 where: short stacking energy: -526.486 Base-Backbone interact. energy: -1.310 local terms energy: -583.102991 where: bonds (distance) C4'-P energy: -101.967 bonds (distance) P-C4' energy: -102.691 flat angles C4'-P-C4' energy: -125.740 flat angles P-C4'-P energy: -86.032 tors. eta vs tors. theta energy: -166.672 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1744.772346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.772346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.096890 (E_RNA) where: Base-Base interactions energy: -1207.027 where: short stacking energy: -489.210 Base-Backbone interact. energy: -1.713 local terms energy: -538.356981 where: bonds (distance) C4'-P energy: -77.266 bonds (distance) P-C4' energy: -103.229 flat angles C4'-P-C4' energy: -124.391 flat angles P-C4'-P energy: -71.875 tors. eta vs tors. theta energy: -161.595 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1637.057730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.057730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.086462 (E_RNA) where: Base-Base interactions energy: -1125.663 where: short stacking energy: -488.563 Base-Backbone interact. energy: -1.200 local terms energy: -514.223638 where: bonds (distance) C4'-P energy: -81.479 bonds (distance) P-C4' energy: -86.589 flat angles C4'-P-C4' energy: -115.389 flat angles P-C4'-P energy: -84.823 tors. eta vs tors. theta energy: -145.943 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1567.965072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.965072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.769588 (E_RNA) where: Base-Base interactions energy: -1085.773 where: short stacking energy: -457.085 Base-Backbone interact. energy: -0.578 local terms energy: -485.418766 where: bonds (distance) C4'-P energy: -93.275 bonds (distance) P-C4' energy: -101.608 flat angles C4'-P-C4' energy: -87.949 flat angles P-C4'-P energy: -60.740 tors. eta vs tors. theta energy: -141.847 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1486.356782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.356782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.772347 (E_RNA) where: Base-Base interactions energy: -1005.743 where: short stacking energy: -406.471 Base-Backbone interact. energy: -0.563 local terms energy: -489.466794 where: bonds (distance) C4'-P energy: -94.722 bonds (distance) P-C4' energy: -96.008 flat angles C4'-P-C4' energy: -110.062 flat angles P-C4'-P energy: -73.295 tors. eta vs tors. theta energy: -115.380 Dist. restrs. and SS energy: 9.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2237.699485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.699485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.530806 (E_RNA) where: Base-Base interactions energy: -1539.491 where: short stacking energy: -645.167 Base-Backbone interact. energy: -2.617 local terms energy: -698.422546 where: bonds (distance) C4'-P energy: -128.340 bonds (distance) P-C4' energy: -123.411 flat angles C4'-P-C4' energy: -147.574 flat angles P-C4'-P energy: -99.253 tors. eta vs tors. theta energy: -199.845 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2216.982132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.982132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.706089 (E_RNA) where: Base-Base interactions energy: -1534.121 where: short stacking energy: -635.218 Base-Backbone interact. energy: -1.471 local terms energy: -683.114311 where: bonds (distance) C4'-P energy: -113.039 bonds (distance) P-C4' energy: -132.733 flat angles C4'-P-C4' energy: -139.839 flat angles P-C4'-P energy: -89.375 tors. eta vs tors. theta energy: -208.129 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: 317 Temperature: 1.000000 Total energy: -2110.605419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.605419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.445780 (E_RNA) where: Base-Base interactions energy: -1449.878 where: short stacking energy: -594.255 Base-Backbone interact. energy: -3.820 local terms energy: -659.748398 where: bonds (distance) C4'-P energy: -117.351 bonds (distance) P-C4' energy: -119.271 flat angles C4'-P-C4' energy: -140.969 flat angles P-C4'-P energy: -93.828 tors. eta vs tors. theta energy: -188.329 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: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2026.866409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.866409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.093226 (E_RNA) where: Base-Base interactions energy: -1399.982 where: short stacking energy: -578.924 Base-Backbone interact. energy: -1.514 local terms energy: -628.596591 where: bonds (distance) C4'-P energy: -119.824 bonds (distance) P-C4' energy: -97.770 flat angles C4'-P-C4' energy: -137.975 flat angles P-C4'-P energy: -89.998 tors. eta vs tors. theta energy: -183.029 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1919.789420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.789420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.181411 (E_RNA) where: Base-Base interactions energy: -1297.679 where: short stacking energy: -552.365 Base-Backbone interact. energy: -2.612 local terms energy: -623.890294 where: bonds (distance) C4'-P energy: -105.300 bonds (distance) P-C4' energy: -129.497 flat angles C4'-P-C4' energy: -125.196 flat angles P-C4'-P energy: -97.445 tors. eta vs tors. theta energy: -166.452 Dist. restrs. and SS energy: 4.392 (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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1826.804356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.804356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.368976 (E_RNA) where: Base-Base interactions energy: -1259.459 where: short stacking energy: -523.367 Base-Backbone interact. energy: 0.936 local terms energy: -570.845791 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -118.119 flat angles C4'-P-C4' energy: -118.519 flat angles P-C4'-P energy: -83.749 tors. eta vs tors. theta energy: -156.282 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1784.776717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.776717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.608958 (E_RNA) where: Base-Base interactions energy: -1180.974 where: short stacking energy: -486.189 Base-Backbone interact. energy: -3.210 local terms energy: -603.424967 where: bonds (distance) C4'-P energy: -118.456 bonds (distance) P-C4' energy: -118.519 flat angles C4'-P-C4' energy: -132.674 flat angles P-C4'-P energy: -85.094 tors. eta vs tors. theta energy: -148.682 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1609.533939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.533939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.304922 (E_RNA) where: Base-Base interactions energy: -1098.330 where: short stacking energy: -469.296 Base-Backbone interact. energy: -2.647 local terms energy: -512.328790 where: bonds (distance) C4'-P energy: -85.638 bonds (distance) P-C4' energy: -108.641 flat angles C4'-P-C4' energy: -117.000 flat angles P-C4'-P energy: -67.194 tors. eta vs tors. theta energy: -133.856 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1529.090219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.090219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.948846 (E_RNA) where: Base-Base interactions energy: -1044.486 where: short stacking energy: -421.955 Base-Backbone interact. energy: -3.301 local terms energy: -487.162433 where: bonds (distance) C4'-P energy: -89.286 bonds (distance) P-C4' energy: -98.917 flat angles C4'-P-C4' energy: -121.336 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -121.794 Dist. restrs. and SS energy: 5.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1447.019962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.019962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.270799 (E_RNA) where: Base-Base interactions energy: -983.964 where: short stacking energy: -414.346 Base-Backbone interact. energy: 2.879 local terms energy: -479.185874 where: bonds (distance) C4'-P energy: -70.491 bonds (distance) P-C4' energy: -107.966 flat angles C4'-P-C4' energy: -107.633 flat angles P-C4'-P energy: -68.324 tors. eta vs tors. theta energy: -124.772 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2261.355949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.355949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.358616 (E_RNA) where: Base-Base interactions energy: -1570.511 where: short stacking energy: -692.487 Base-Backbone interact. energy: -1.648 local terms energy: -692.199640 where: bonds (distance) C4'-P energy: -114.615 bonds (distance) P-C4' energy: -117.808 flat angles C4'-P-C4' energy: -143.717 flat angles P-C4'-P energy: -101.024 tors. eta vs tors. theta energy: -215.036 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2213.275053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.275053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.195895 (E_RNA) where: Base-Base interactions energy: -1553.986 where: short stacking energy: -628.282 Base-Backbone interact. energy: -2.861 local terms energy: -658.348620 where: bonds (distance) C4'-P energy: -119.467 bonds (distance) P-C4' energy: -108.651 flat angles C4'-P-C4' energy: -135.665 flat angles P-C4'-P energy: -92.129 tors. eta vs tors. theta energy: -202.435 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2093.981833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.981833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.248855 (E_RNA) where: Base-Base interactions energy: -1452.931 where: short stacking energy: -595.939 Base-Backbone interact. energy: 4.833 local terms energy: -649.150440 where: bonds (distance) C4'-P energy: -112.826 bonds (distance) P-C4' energy: -130.633 flat angles C4'-P-C4' energy: -136.570 flat angles P-C4'-P energy: -86.721 tors. eta vs tors. theta energy: -182.400 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2071.107998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.107998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.224374 (E_RNA) where: Base-Base interactions energy: -1432.587 where: short stacking energy: -608.106 Base-Backbone interact. energy: -0.085 local terms energy: -641.552463 where: bonds (distance) C4'-P energy: -112.058 bonds (distance) P-C4' energy: -118.718 flat angles C4'-P-C4' energy: -130.174 flat angles P-C4'-P energy: -90.166 tors. eta vs tors. theta energy: -190.438 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: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1957.610254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.610254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.771371 (E_RNA) where: Base-Base interactions energy: -1333.979 where: short stacking energy: -550.464 Base-Backbone interact. energy: -1.055 local terms energy: -626.737527 where: bonds (distance) C4'-P energy: -114.796 bonds (distance) P-C4' energy: -115.383 flat angles C4'-P-C4' energy: -127.577 flat angles P-C4'-P energy: -87.603 tors. eta vs tors. theta energy: -181.379 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1803.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.382743 (E_RNA) where: Base-Base interactions energy: -1215.678 where: short stacking energy: -527.229 Base-Backbone interact. energy: -1.760 local terms energy: -589.944522 where: bonds (distance) C4'-P energy: -105.965 bonds (distance) P-C4' energy: -119.578 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -83.422 tors. eta vs tors. theta energy: -155.426 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1759.440306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.440306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.340059 (E_RNA) where: Base-Base interactions energy: -1207.897 where: short stacking energy: -506.777 Base-Backbone interact. energy: -0.911 local terms energy: -552.532572 where: bonds (distance) C4'-P energy: -93.540 bonds (distance) P-C4' energy: -104.860 flat angles C4'-P-C4' energy: -124.532 flat angles P-C4'-P energy: -82.516 tors. eta vs tors. theta energy: -147.085 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1755.508905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.508905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.442071 (E_RNA) where: Base-Base interactions energy: -1216.996 where: short stacking energy: -493.313 Base-Backbone interact. energy: -0.409 local terms energy: -541.036387 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -92.075 flat angles C4'-P-C4' energy: -135.854 flat angles P-C4'-P energy: -67.338 tors. eta vs tors. theta energy: -153.613 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1570.987035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.987035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.331774 (E_RNA) where: Base-Base interactions energy: -1065.818 where: short stacking energy: -452.992 Base-Backbone interact. energy: 0.133 local terms energy: -510.646848 where: bonds (distance) C4'-P energy: -100.828 bonds (distance) P-C4' energy: -105.987 flat angles C4'-P-C4' energy: -107.007 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -130.565 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1482.507516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.398535 (E_RNA) where: Base-Base interactions energy: -1006.223 where: short stacking energy: -395.325 Base-Backbone interact. energy: 5.662 local terms energy: -487.836792 where: bonds (distance) C4'-P energy: -101.544 bonds (distance) P-C4' energy: -96.272 flat angles C4'-P-C4' energy: -106.357 flat angles P-C4'-P energy: -68.006 tors. eta vs tors. theta energy: -115.659 Dist. restrs. and SS energy: 5.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2208.156620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.156620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.864684 (E_RNA) where: Base-Base interactions energy: -1511.694 where: short stacking energy: -652.143 Base-Backbone interact. energy: -2.132 local terms energy: -697.038792 where: bonds (distance) C4'-P energy: -126.781 bonds (distance) P-C4' energy: -116.211 flat angles C4'-P-C4' energy: -150.544 flat angles P-C4'-P energy: -93.706 tors. eta vs tors. theta energy: -209.797 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2224.481347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.481347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.006237 (E_RNA) where: Base-Base interactions energy: -1560.634 where: short stacking energy: -634.290 Base-Backbone interact. energy: -1.187 local terms energy: -666.184746 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -114.123 flat angles C4'-P-C4' energy: -131.133 flat angles P-C4'-P energy: -100.622 tors. eta vs tors. theta energy: -198.026 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2051.357389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.357389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.027353 (E_RNA) where: Base-Base interactions energy: -1407.900 where: short stacking energy: -586.313 Base-Backbone interact. energy: -3.048 local terms energy: -645.079770 where: bonds (distance) C4'-P energy: -120.155 bonds (distance) P-C4' energy: -117.076 flat angles C4'-P-C4' energy: -139.992 flat angles P-C4'-P energy: -88.964 tors. eta vs tors. theta energy: -178.893 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: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2055.420111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.420111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.525468 (E_RNA) where: Base-Base interactions energy: -1408.815 where: short stacking energy: -591.158 Base-Backbone interact. energy: 1.237 local terms energy: -651.946930 where: bonds (distance) C4'-P energy: -117.000 bonds (distance) P-C4' energy: -127.093 flat angles C4'-P-C4' energy: -140.658 flat angles P-C4'-P energy: -74.488 tors. eta vs tors. theta energy: -192.708 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1926.061552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.061552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.896186 (E_RNA) where: Base-Base interactions energy: -1299.917 where: short stacking energy: -552.129 Base-Backbone interact. energy: -0.786 local terms energy: -628.193326 where: bonds (distance) C4'-P energy: -103.657 bonds (distance) P-C4' energy: -119.551 flat angles C4'-P-C4' energy: -137.343 flat angles P-C4'-P energy: -87.305 tors. eta vs tors. theta energy: -180.337 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: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1806.684495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.684495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.881037 (E_RNA) where: Base-Base interactions energy: -1218.780 where: short stacking energy: -526.913 Base-Backbone interact. energy: -0.802 local terms energy: -590.298409 where: bonds (distance) C4'-P energy: -96.048 bonds (distance) P-C4' energy: -111.206 flat angles C4'-P-C4' energy: -129.663 flat angles P-C4'-P energy: -92.075 tors. eta vs tors. theta energy: -161.306 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1751.791928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.791928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.661859 (E_RNA) where: Base-Base interactions energy: -1180.387 where: short stacking energy: -505.851 Base-Backbone interact. energy: 0.709 local terms energy: -573.983194 where: bonds (distance) C4'-P energy: -117.526 bonds (distance) P-C4' energy: -100.222 flat angles C4'-P-C4' energy: -126.415 flat angles P-C4'-P energy: -83.200 tors. eta vs tors. theta energy: -146.620 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1683.860128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.860128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.456246 (E_RNA) where: Base-Base interactions energy: -1158.730 where: short stacking energy: -454.378 Base-Backbone interact. energy: -0.222 local terms energy: -527.504181 where: bonds (distance) C4'-P energy: -93.557 bonds (distance) P-C4' energy: -104.725 flat angles C4'-P-C4' energy: -119.418 flat angles P-C4'-P energy: -76.475 tors. eta vs tors. theta energy: -133.329 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: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1571.417736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.417736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.949458 (E_RNA) where: Base-Base interactions energy: -1082.051 where: short stacking energy: -442.115 Base-Backbone interact. energy: 0.923 local terms energy: -494.821488 where: bonds (distance) C4'-P energy: -79.595 bonds (distance) P-C4' energy: -101.670 flat angles C4'-P-C4' energy: -111.006 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -129.417 Dist. restrs. and SS energy: 4.532 (S_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: 319 Temperature: 1.350000 Total energy: -1505.016543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.016543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.512483 (E_RNA) where: Base-Base interactions energy: -1033.205 where: short stacking energy: -425.780 Base-Backbone interact. energy: 0.652 local terms energy: -477.959676 where: bonds (distance) C4'-P energy: -86.646 bonds (distance) P-C4' energy: -102.614 flat angles C4'-P-C4' energy: -96.617 flat angles P-C4'-P energy: -61.856 tors. eta vs tors. theta energy: -130.227 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2243.946331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.946331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.346261 (E_RNA) where: Base-Base interactions energy: -1551.738 where: short stacking energy: -642.961 Base-Backbone interact. energy: -4.060 local terms energy: -691.548390 where: bonds (distance) C4'-P energy: -130.707 bonds (distance) P-C4' energy: -136.019 flat angles C4'-P-C4' energy: -140.243 flat angles P-C4'-P energy: -87.529 tors. eta vs tors. theta energy: -197.050 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: 320 Temperature: 0.950000 Total energy: -2186.927309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.927309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.967081 (E_RNA) where: Base-Base interactions energy: -1495.229 where: short stacking energy: -625.626 Base-Backbone interact. energy: -3.133 local terms energy: -690.605581 where: bonds (distance) C4'-P energy: -128.081 bonds (distance) P-C4' energy: -121.793 flat angles C4'-P-C4' energy: -138.270 flat angles P-C4'-P energy: -96.335 tors. eta vs tors. theta energy: -206.127 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2091.814844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.814844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.566460 (E_RNA) where: Base-Base interactions energy: -1435.768 where: short stacking energy: -606.385 Base-Backbone interact. energy: -1.417 local terms energy: -660.381177 where: bonds (distance) C4'-P energy: -111.147 bonds (distance) P-C4' energy: -116.464 flat angles C4'-P-C4' energy: -140.802 flat angles P-C4'-P energy: -96.157 tors. eta vs tors. theta energy: -195.812 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2062.958360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.958360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.377289 (E_RNA) where: Base-Base interactions energy: -1410.567 where: short stacking energy: -566.690 Base-Backbone interact. energy: -3.562 local terms energy: -653.249101 where: bonds (distance) C4'-P energy: -110.507 bonds (distance) P-C4' energy: -111.880 flat angles C4'-P-C4' energy: -147.850 flat angles P-C4'-P energy: -99.686 tors. eta vs tors. theta energy: -183.326 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1897.237062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.237062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.235963 (E_RNA) where: Base-Base interactions energy: -1267.651 where: short stacking energy: -529.270 Base-Backbone interact. energy: -0.355 local terms energy: -633.229529 where: bonds (distance) C4'-P energy: -102.816 bonds (distance) P-C4' energy: -119.474 flat angles C4'-P-C4' energy: -138.752 flat angles P-C4'-P energy: -95.774 tors. eta vs tors. theta energy: -176.414 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: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1822.724064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.724064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.131590 (E_RNA) where: Base-Base interactions energy: -1224.534 where: short stacking energy: -485.948 Base-Backbone interact. energy: -2.493 local terms energy: -599.104757 where: bonds (distance) C4'-P energy: -114.418 bonds (distance) P-C4' energy: -116.990 flat angles C4'-P-C4' energy: -126.146 flat angles P-C4'-P energy: -86.717 tors. eta vs tors. theta energy: -154.833 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1708.249500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.249500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.549680 (E_RNA) where: Base-Base interactions energy: -1142.075 where: short stacking energy: -471.879 Base-Backbone interact. energy: 0.871 local terms energy: -572.345689 where: bonds (distance) C4'-P energy: -102.509 bonds (distance) P-C4' energy: -114.351 flat angles C4'-P-C4' energy: -129.967 flat angles P-C4'-P energy: -76.709 tors. eta vs tors. theta energy: -148.809 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1694.438147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.438147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.440211 (E_RNA) where: Base-Base interactions energy: -1134.984 where: short stacking energy: -474.153 Base-Backbone interact. energy: -1.652 local terms energy: -560.804440 where: bonds (distance) C4'-P energy: -111.962 bonds (distance) P-C4' energy: -109.893 flat angles C4'-P-C4' energy: -127.621 flat angles P-C4'-P energy: -62.937 tors. eta vs tors. theta energy: -148.391 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1576.249819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.249819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.632193 (E_RNA) where: Base-Base interactions energy: -1076.028 where: short stacking energy: -431.984 Base-Backbone interact. energy: 3.107 local terms energy: -507.711231 where: bonds (distance) C4'-P energy: -109.028 bonds (distance) P-C4' energy: -85.795 flat angles C4'-P-C4' energy: -104.678 flat angles P-C4'-P energy: -86.709 tors. eta vs tors. theta energy: -121.501 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1539.319305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.319305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.169000 (E_RNA) where: Base-Base interactions energy: -1069.314 where: short stacking energy: -427.325 Base-Backbone interact. energy: 1.268 local terms energy: -474.122704 where: bonds (distance) C4'-P energy: -77.333 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -102.965 flat angles P-C4'-P energy: -82.830 tors. eta vs tors. theta energy: -127.816 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2286.164385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.164385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.359390 (E_RNA) where: Base-Base interactions energy: -1588.274 where: short stacking energy: -641.875 Base-Backbone interact. energy: -0.620 local terms energy: -699.465111 where: bonds (distance) C4'-P energy: -123.838 bonds (distance) P-C4' energy: -123.517 flat angles C4'-P-C4' energy: -139.850 flat angles P-C4'-P energy: -113.264 tors. eta vs tors. theta energy: -198.997 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2205.803365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.803365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.843268 (E_RNA) where: Base-Base interactions energy: -1513.719 where: short stacking energy: -627.105 Base-Backbone interact. energy: -5.252 local terms energy: -688.872421 where: bonds (distance) C4'-P energy: -130.154 bonds (distance) P-C4' energy: -132.650 flat angles C4'-P-C4' energy: -136.644 flat angles P-C4'-P energy: -82.968 tors. eta vs tors. theta energy: -206.456 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: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2081.340687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.340687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.849171 (E_RNA) where: Base-Base interactions energy: -1446.195 where: short stacking energy: -623.324 Base-Backbone interact. energy: -2.408 local terms energy: -635.245440 where: bonds (distance) C4'-P energy: -112.579 bonds (distance) P-C4' energy: -110.744 flat angles C4'-P-C4' energy: -137.676 flat angles P-C4'-P energy: -87.590 tors. eta vs tors. theta energy: -186.656 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2018.636239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.636239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.731900 (E_RNA) where: Base-Base interactions energy: -1392.798 where: short stacking energy: -584.404 Base-Backbone interact. energy: -3.529 local terms energy: -626.405386 where: bonds (distance) C4'-P energy: -114.503 bonds (distance) P-C4' energy: -110.660 flat angles C4'-P-C4' energy: -131.722 flat angles P-C4'-P energy: -87.860 tors. eta vs tors. theta energy: -181.660 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1918.191808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.191808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.978965 (E_RNA) where: Base-Base interactions energy: -1316.411 where: short stacking energy: -555.281 Base-Backbone interact. energy: -0.271 local terms energy: -603.296577 where: bonds (distance) C4'-P energy: -112.791 bonds (distance) P-C4' energy: -106.621 flat angles C4'-P-C4' energy: -126.712 flat angles P-C4'-P energy: -87.740 tors. eta vs tors. theta energy: -169.433 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1878.285719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.285719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.830021 (E_RNA) where: Base-Base interactions energy: -1286.546 where: short stacking energy: -547.128 Base-Backbone interact. energy: -0.521 local terms energy: -594.763193 where: bonds (distance) C4'-P energy: -104.778 bonds (distance) P-C4' energy: -109.023 flat angles C4'-P-C4' energy: -129.498 flat angles P-C4'-P energy: -93.762 tors. eta vs tors. theta energy: -157.701 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1712.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.205003 (E_RNA) where: Base-Base interactions energy: -1143.226 where: short stacking energy: -480.594 Base-Backbone interact. energy: -0.611 local terms energy: -572.368095 where: bonds (distance) C4'-P energy: -113.251 bonds (distance) P-C4' energy: -110.247 flat angles C4'-P-C4' energy: -122.482 flat angles P-C4'-P energy: -78.414 tors. eta vs tors. theta energy: -147.975 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1656.194013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.194013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.389668 (E_RNA) where: Base-Base interactions energy: -1137.890 where: short stacking energy: -477.538 Base-Backbone interact. energy: 1.668 local terms energy: -523.167730 where: bonds (distance) C4'-P energy: -101.100 bonds (distance) P-C4' energy: -104.976 flat angles C4'-P-C4' energy: -114.772 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -136.432 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: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1626.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.411421 (E_RNA) where: Base-Base interactions energy: -1148.347 where: short stacking energy: -490.612 Base-Backbone interact. energy: -1.559 local terms energy: -483.505409 where: bonds (distance) C4'-P energy: -90.635 bonds (distance) P-C4' energy: -83.992 flat angles C4'-P-C4' energy: -107.664 flat angles P-C4'-P energy: -59.669 tors. eta vs tors. theta energy: -141.544 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1523.667407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.667407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.498079 (E_RNA) where: Base-Base interactions energy: -1044.914 where: short stacking energy: -437.822 Base-Backbone interact. energy: -0.990 local terms energy: -480.593820 where: bonds (distance) C4'-P energy: -80.090 bonds (distance) P-C4' energy: -107.904 flat angles C4'-P-C4' energy: -116.625 flat angles P-C4'-P energy: -55.302 tors. eta vs tors. theta energy: -120.673 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2249.285823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.285823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.995146 (E_RNA) where: Base-Base interactions energy: -1570.280 where: short stacking energy: -623.694 Base-Backbone interact. energy: 1.686 local terms energy: -684.401484 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -119.689 flat angles C4'-P-C4' energy: -150.776 flat angles P-C4'-P energy: -104.926 tors. eta vs tors. theta energy: -196.112 Dist. restrs. and SS energy: 3.709 (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: 322 Temperature: 0.950000 Total energy: -2179.439890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.439890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.808278 (E_RNA) where: Base-Base interactions energy: -1507.392 where: short stacking energy: -634.521 Base-Backbone interact. energy: -2.378 local terms energy: -672.037521 where: bonds (distance) C4'-P energy: -125.755 bonds (distance) P-C4' energy: -123.470 flat angles C4'-P-C4' energy: -142.857 flat angles P-C4'-P energy: -81.241 tors. eta vs tors. theta energy: -198.715 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2099.633967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.633967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.260621 (E_RNA) where: Base-Base interactions energy: -1453.929 where: short stacking energy: -586.846 Base-Backbone interact. energy: -0.880 local terms energy: -646.451196 where: bonds (distance) C4'-P energy: -126.976 bonds (distance) P-C4' energy: -122.417 flat angles C4'-P-C4' energy: -129.834 flat angles P-C4'-P energy: -87.943 tors. eta vs tors. theta energy: -179.281 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2004.227297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.227297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.740750 (E_RNA) where: Base-Base interactions energy: -1381.964 where: short stacking energy: -547.598 Base-Backbone interact. energy: 2.602 local terms energy: -628.378288 where: bonds (distance) C4'-P energy: -113.640 bonds (distance) P-C4' energy: -112.400 flat angles C4'-P-C4' energy: -132.952 flat angles P-C4'-P energy: -97.111 tors. eta vs tors. theta energy: -172.274 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1943.467161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.467161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.952035 (E_RNA) where: Base-Base interactions energy: -1348.186 where: short stacking energy: -555.937 Base-Backbone interact. energy: -0.417 local terms energy: -598.349009 where: bonds (distance) C4'-P energy: -124.494 bonds (distance) P-C4' energy: -84.671 flat angles C4'-P-C4' energy: -128.299 flat angles P-C4'-P energy: -84.458 tors. eta vs tors. theta energy: -176.427 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1809.651378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.651378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.153929 (E_RNA) where: Base-Base interactions energy: -1250.076 where: short stacking energy: -517.056 Base-Backbone interact. energy: -1.935 local terms energy: -561.142305 where: bonds (distance) C4'-P energy: -101.205 bonds (distance) P-C4' energy: -116.625 flat angles C4'-P-C4' energy: -133.516 flat angles P-C4'-P energy: -60.944 tors. eta vs tors. theta energy: -148.852 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1684.354114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.354114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.693274 (E_RNA) where: Base-Base interactions energy: -1157.958 where: short stacking energy: -478.894 Base-Backbone interact. energy: 5.038 local terms energy: -535.773640 where: bonds (distance) C4'-P energy: -109.577 bonds (distance) P-C4' energy: -97.645 flat angles C4'-P-C4' energy: -110.671 flat angles P-C4'-P energy: -77.750 tors. eta vs tors. theta energy: -140.131 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1645.839597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.839597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.096021 (E_RNA) where: Base-Base interactions energy: -1107.211 where: short stacking energy: -451.775 Base-Backbone interact. energy: -0.219 local terms energy: -542.665868 where: bonds (distance) C4'-P energy: -114.387 bonds (distance) P-C4' energy: -112.090 flat angles C4'-P-C4' energy: -116.733 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -119.715 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1516.863987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.863987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.515967 (E_RNA) where: Base-Base interactions energy: -1046.816 where: short stacking energy: -413.297 Base-Backbone interact. energy: 2.288 local terms energy: -477.988797 where: bonds (distance) C4'-P energy: -88.361 bonds (distance) P-C4' energy: -98.874 flat angles C4'-P-C4' energy: -100.562 flat angles P-C4'-P energy: -70.887 tors. eta vs tors. theta energy: -119.304 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1547.243158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.243158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.054420 (E_RNA) where: Base-Base interactions energy: -1050.598 where: short stacking energy: -456.217 Base-Backbone interact. energy: -0.089 local terms energy: -508.367393 where: bonds (distance) C4'-P energy: -97.825 bonds (distance) P-C4' energy: -98.298 flat angles C4'-P-C4' energy: -104.064 flat angles P-C4'-P energy: -78.846 tors. eta vs tors. theta energy: -129.335 Dist. restrs. and SS energy: 11.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2248.782361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.782361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.496681 (E_RNA) where: Base-Base interactions energy: -1567.873 where: short stacking energy: -652.099 Base-Backbone interact. energy: 10.613 local terms energy: -694.236940 where: bonds (distance) C4'-P energy: -123.226 bonds (distance) P-C4' energy: -132.855 flat angles C4'-P-C4' energy: -143.616 flat angles P-C4'-P energy: -93.183 tors. eta vs tors. theta energy: -201.357 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: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2148.249087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.249087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.706638 (E_RNA) where: Base-Base interactions energy: -1459.520 where: short stacking energy: -608.851 Base-Backbone interact. energy: -1.780 local terms energy: -690.407442 where: bonds (distance) C4'-P energy: -128.907 bonds (distance) P-C4' energy: -130.794 flat angles C4'-P-C4' energy: -141.660 flat angles P-C4'-P energy: -92.672 tors. eta vs tors. theta energy: -196.375 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: 323 Temperature: 1.000000 Total energy: -2125.948122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.948122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.834525 (E_RNA) where: Base-Base interactions energy: -1460.598 where: short stacking energy: -627.476 Base-Backbone interact. energy: 0.131 local terms energy: -667.367410 where: bonds (distance) C4'-P energy: -113.027 bonds (distance) P-C4' energy: -117.548 flat angles C4'-P-C4' energy: -145.679 flat angles P-C4'-P energy: -89.234 tors. eta vs tors. theta energy: -201.879 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2022.910145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.910145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.987933 (E_RNA) where: Base-Base interactions energy: -1397.435 where: short stacking energy: -584.567 Base-Backbone interact. energy: 2.797 local terms energy: -631.350536 where: bonds (distance) C4'-P energy: -105.257 bonds (distance) P-C4' energy: -118.724 flat angles C4'-P-C4' energy: -141.063 flat angles P-C4'-P energy: -83.435 tors. eta vs tors. theta energy: -182.871 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1920.568507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.568507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.876931 (E_RNA) where: Base-Base interactions energy: -1318.514 where: short stacking energy: -545.331 Base-Backbone interact. energy: -1.665 local terms energy: -601.697918 where: bonds (distance) C4'-P energy: -96.642 bonds (distance) P-C4' energy: -115.261 flat angles C4'-P-C4' energy: -129.526 flat angles P-C4'-P energy: -85.261 tors. eta vs tors. theta energy: -175.007 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1831.058048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.058048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.740151 (E_RNA) where: Base-Base interactions energy: -1233.129 where: short stacking energy: -507.701 Base-Backbone interact. energy: 0.170 local terms energy: -600.781113 where: bonds (distance) C4'-P energy: -97.827 bonds (distance) P-C4' energy: -127.317 flat angles C4'-P-C4' energy: -134.161 flat angles P-C4'-P energy: -84.335 tors. eta vs tors. theta energy: -157.140 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: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1745.806270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.806270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.796667 (E_RNA) where: Base-Base interactions energy: -1187.031 where: short stacking energy: -482.490 Base-Backbone interact. energy: -0.700 local terms energy: -560.065641 where: bonds (distance) C4'-P energy: -108.261 bonds (distance) P-C4' energy: -104.746 flat angles C4'-P-C4' energy: -109.590 flat angles P-C4'-P energy: -81.134 tors. eta vs tors. theta energy: -156.336 Dist. restrs. and SS energy: 1.990 (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: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1627.638842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.638842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.245521 (E_RNA) where: Base-Base interactions energy: -1107.087 where: short stacking energy: -463.385 Base-Backbone interact. energy: 2.819 local terms energy: -530.977064 where: bonds (distance) C4'-P energy: -92.658 bonds (distance) P-C4' energy: -98.620 flat angles C4'-P-C4' energy: -129.125 flat angles P-C4'-P energy: -71.532 tors. eta vs tors. theta energy: -139.042 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: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1548.331762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.331762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.739355 (E_RNA) where: Base-Base interactions energy: -1046.994 where: short stacking energy: -409.939 Base-Backbone interact. energy: -0.833 local terms energy: -502.912216 where: bonds (distance) C4'-P energy: -103.747 bonds (distance) P-C4' energy: -97.970 flat angles C4'-P-C4' energy: -108.032 flat angles P-C4'-P energy: -76.444 tors. eta vs tors. theta energy: -116.718 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1538.607264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.607264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.074003 (E_RNA) where: Base-Base interactions energy: -1069.132 where: short stacking energy: -450.761 Base-Backbone interact. energy: 1.288 local terms energy: -480.229524 where: bonds (distance) C4'-P energy: -93.438 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -112.480 flat angles P-C4'-P energy: -65.725 tors. eta vs tors. theta energy: -123.738 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2279.528477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.528477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.281029 (E_RNA) where: Base-Base interactions energy: -1573.441 where: short stacking energy: -643.590 Base-Backbone interact. energy: -1.412 local terms energy: -706.428153 where: bonds (distance) C4'-P energy: -129.801 bonds (distance) P-C4' energy: -124.392 flat angles C4'-P-C4' energy: -148.565 flat angles P-C4'-P energy: -96.595 tors. eta vs tors. theta energy: -207.076 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2142.397251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.397251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.480328 (E_RNA) where: Base-Base interactions energy: -1496.279 where: short stacking energy: -640.376 Base-Backbone interact. energy: -1.855 local terms energy: -646.346872 where: bonds (distance) C4'-P energy: -114.233 bonds (distance) P-C4' energy: -111.124 flat angles C4'-P-C4' energy: -141.983 flat angles P-C4'-P energy: -95.338 tors. eta vs tors. theta energy: -183.668 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2137.346154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.346154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.369507 (E_RNA) where: Base-Base interactions energy: -1484.956 where: short stacking energy: -632.757 Base-Backbone interact. energy: -1.938 local terms energy: -654.475165 where: bonds (distance) C4'-P energy: -100.775 bonds (distance) P-C4' energy: -115.998 flat angles C4'-P-C4' energy: -144.717 flat angles P-C4'-P energy: -95.233 tors. eta vs tors. theta energy: -197.752 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2039.221815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.221815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.801935 (E_RNA) where: Base-Base interactions energy: -1386.376 where: short stacking energy: -581.534 Base-Backbone interact. energy: 0.583 local terms energy: -656.009251 where: bonds (distance) C4'-P energy: -112.253 bonds (distance) P-C4' energy: -121.369 flat angles C4'-P-C4' energy: -143.271 flat angles P-C4'-P energy: -104.173 tors. eta vs tors. theta energy: -174.943 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1932.695329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.695329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.318876 (E_RNA) where: Base-Base interactions energy: -1332.420 where: short stacking energy: -552.613 Base-Backbone interact. energy: -2.041 local terms energy: -601.858592 where: bonds (distance) C4'-P energy: -102.757 bonds (distance) P-C4' energy: -107.536 flat angles C4'-P-C4' energy: -131.901 flat angles P-C4'-P energy: -87.375 tors. eta vs tors. theta energy: -172.290 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1848.284320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.284320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.424894 (E_RNA) where: Base-Base interactions energy: -1244.032 where: short stacking energy: -556.858 Base-Backbone interact. energy: -1.552 local terms energy: -605.841588 where: bonds (distance) C4'-P energy: -96.610 bonds (distance) P-C4' energy: -120.813 flat angles C4'-P-C4' energy: -139.645 flat angles P-C4'-P energy: -85.062 tors. eta vs tors. theta energy: -163.712 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1791.152487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.152487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.410775 (E_RNA) where: Base-Base interactions energy: -1237.592 where: short stacking energy: -499.929 Base-Backbone interact. energy: -0.438 local terms energy: -556.380696 where: bonds (distance) C4'-P energy: -112.297 bonds (distance) P-C4' energy: -88.766 flat angles C4'-P-C4' energy: -116.690 flat angles P-C4'-P energy: -81.188 tors. eta vs tors. theta energy: -157.440 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1604.668112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.668112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.756290 (E_RNA) where: Base-Base interactions energy: -1092.502 where: short stacking energy: -454.692 Base-Backbone interact. energy: -1.357 local terms energy: -516.897596 where: bonds (distance) C4'-P energy: -101.809 bonds (distance) P-C4' energy: -89.211 flat angles C4'-P-C4' energy: -109.115 flat angles P-C4'-P energy: -76.397 tors. eta vs tors. theta energy: -140.366 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1565.233256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.233256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.193964 (E_RNA) where: Base-Base interactions energy: -1065.431 where: short stacking energy: -441.771 Base-Backbone interact. energy: -1.276 local terms energy: -502.486494 where: bonds (distance) C4'-P energy: -99.733 bonds (distance) P-C4' energy: -107.262 flat angles C4'-P-C4' energy: -103.211 flat angles P-C4'-P energy: -67.969 tors. eta vs tors. theta energy: -124.312 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1510.793980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.793980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.209753 (E_RNA) where: Base-Base interactions energy: -1050.764 where: short stacking energy: -425.219 Base-Backbone interact. energy: -0.231 local terms energy: -473.214822 where: bonds (distance) C4'-P energy: -81.768 bonds (distance) P-C4' energy: -102.862 flat angles C4'-P-C4' energy: -104.754 flat angles P-C4'-P energy: -65.746 tors. eta vs tors. theta energy: -118.085 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2257.987556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.987556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.213129 (E_RNA) where: Base-Base interactions energy: -1559.585 where: short stacking energy: -656.618 Base-Backbone interact. energy: -3.071 local terms energy: -697.556714 where: bonds (distance) C4'-P energy: -129.345 bonds (distance) P-C4' energy: -121.753 flat angles C4'-P-C4' energy: -146.815 flat angles P-C4'-P energy: -93.613 tors. eta vs tors. theta energy: -206.030 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2189.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.669633 (E_RNA) where: Base-Base interactions energy: -1504.364 where: short stacking energy: -629.392 Base-Backbone interact. energy: 1.486 local terms energy: -687.792126 where: bonds (distance) C4'-P energy: -129.754 bonds (distance) P-C4' energy: -114.655 flat angles C4'-P-C4' energy: -139.044 flat angles P-C4'-P energy: -104.032 tors. eta vs tors. theta energy: -200.307 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: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2091.270818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.270818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.152928 (E_RNA) where: Base-Base interactions energy: -1446.872 where: short stacking energy: -588.817 Base-Backbone interact. energy: 2.283 local terms energy: -649.564018 where: bonds (distance) C4'-P energy: -111.303 bonds (distance) P-C4' energy: -115.595 flat angles C4'-P-C4' energy: -141.763 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -194.789 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: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2050.331382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.331382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.615331 (E_RNA) where: Base-Base interactions energy: -1410.536 where: short stacking energy: -581.127 Base-Backbone interact. energy: -3.116 local terms energy: -639.963239 where: bonds (distance) C4'-P energy: -119.139 bonds (distance) P-C4' energy: -109.694 flat angles C4'-P-C4' energy: -130.906 flat angles P-C4'-P energy: -94.105 tors. eta vs tors. theta energy: -186.119 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1969.689875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.689875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.190395 (E_RNA) where: Base-Base interactions energy: -1370.603 where: short stacking energy: -558.360 Base-Backbone interact. energy: 0.511 local terms energy: -602.098834 where: bonds (distance) C4'-P energy: -113.515 bonds (distance) P-C4' energy: -97.365 flat angles C4'-P-C4' energy: -135.158 flat angles P-C4'-P energy: -82.740 tors. eta vs tors. theta energy: -173.321 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: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1848.362962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.362962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.667122 (E_RNA) where: Base-Base interactions energy: -1272.988 where: short stacking energy: -530.795 Base-Backbone interact. energy: -2.645 local terms energy: -577.033606 where: bonds (distance) C4'-P energy: -106.480 bonds (distance) P-C4' energy: -116.604 flat angles C4'-P-C4' energy: -112.107 flat angles P-C4'-P energy: -83.046 tors. eta vs tors. theta energy: -158.797 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: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1743.867623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.867623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.473855 (E_RNA) where: Base-Base interactions energy: -1220.095 where: short stacking energy: -507.199 Base-Backbone interact. energy: -0.814 local terms energy: -526.564925 where: bonds (distance) C4'-P energy: -82.747 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -117.442 flat angles P-C4'-P energy: -67.960 tors. eta vs tors. theta energy: -150.528 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: 325 Temperature: 1.250000 Total energy: -1716.827058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.827058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.439580 (E_RNA) where: Base-Base interactions energy: -1186.709 where: short stacking energy: -508.831 Base-Backbone interact. energy: 0.813 local terms energy: -540.542997 where: bonds (distance) C4'-P energy: -82.126 bonds (distance) P-C4' energy: -98.006 flat angles C4'-P-C4' energy: -131.950 flat angles P-C4'-P energy: -72.300 tors. eta vs tors. theta energy: -156.162 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1591.868288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.868288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.652433 (E_RNA) where: Base-Base interactions energy: -1086.454 where: short stacking energy: -453.705 Base-Backbone interact. energy: 2.700 local terms energy: -517.898673 where: bonds (distance) C4'-P energy: -107.693 bonds (distance) P-C4' energy: -95.135 flat angles C4'-P-C4' energy: -95.530 flat angles P-C4'-P energy: -75.749 tors. eta vs tors. theta energy: -143.791 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1452.657309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.657309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.209551 (E_RNA) where: Base-Base interactions energy: -1007.303 where: short stacking energy: -400.206 Base-Backbone interact. energy: -2.194 local terms energy: -452.712607 where: bonds (distance) C4'-P energy: -92.156 bonds (distance) P-C4' energy: -74.462 flat angles C4'-P-C4' energy: -100.736 flat angles P-C4'-P energy: -75.436 tors. eta vs tors. theta energy: -109.924 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2238.124184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.124184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.215081 (E_RNA) where: Base-Base interactions energy: -1533.468 where: short stacking energy: -673.289 Base-Backbone interact. energy: -1.965 local terms energy: -704.781615 where: bonds (distance) C4'-P energy: -120.605 bonds (distance) P-C4' energy: -131.254 flat angles C4'-P-C4' energy: -149.556 flat angles P-C4'-P energy: -98.343 tors. eta vs tors. theta energy: -205.023 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2219.191740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.191740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.191896 (E_RNA) where: Base-Base interactions energy: -1551.001 where: short stacking energy: -641.503 Base-Backbone interact. energy: -2.989 local terms energy: -668.201334 where: bonds (distance) C4'-P energy: -114.331 bonds (distance) P-C4' energy: -118.314 flat angles C4'-P-C4' energy: -136.610 flat angles P-C4'-P energy: -92.676 tors. eta vs tors. theta energy: -206.270 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2112.284090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.284090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.282626 (E_RNA) where: Base-Base interactions energy: -1464.930 where: short stacking energy: -594.695 Base-Backbone interact. energy: -0.987 local terms energy: -652.365866 where: bonds (distance) C4'-P energy: -102.211 bonds (distance) P-C4' energy: -128.508 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -90.043 tors. eta vs tors. theta energy: -194.634 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2032.357700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.357700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.974130 (E_RNA) where: Base-Base interactions energy: -1408.234 where: short stacking energy: -584.909 Base-Backbone interact. energy: -1.195 local terms energy: -627.545232 where: bonds (distance) C4'-P energy: -110.968 bonds (distance) P-C4' energy: -117.699 flat angles C4'-P-C4' energy: -132.629 flat angles P-C4'-P energy: -86.386 tors. eta vs tors. theta energy: -179.863 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: 5, replica: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1938.307640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.307640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.764617 (E_RNA) where: Base-Base interactions energy: -1330.378 where: short stacking energy: -560.103 Base-Backbone interact. energy: 0.918 local terms energy: -611.304388 where: bonds (distance) C4'-P energy: -116.673 bonds (distance) P-C4' energy: -107.503 flat angles C4'-P-C4' energy: -122.701 flat angles P-C4'-P energy: -82.550 tors. eta vs tors. theta energy: -181.876 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: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1830.958982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.958982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.876896 (E_RNA) where: Base-Base interactions energy: -1235.080 where: short stacking energy: -526.171 Base-Backbone interact. energy: -3.462 local terms energy: -596.335400 where: bonds (distance) C4'-P energy: -122.517 bonds (distance) P-C4' energy: -118.910 flat angles C4'-P-C4' energy: -114.059 flat angles P-C4'-P energy: -81.884 tors. eta vs tors. theta energy: -158.965 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1771.991903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.949407 (E_RNA) where: Base-Base interactions energy: -1205.855 where: short stacking energy: -492.102 Base-Backbone interact. energy: 1.631 local terms energy: -569.725638 where: bonds (distance) C4'-P energy: -102.894 bonds (distance) P-C4' energy: -108.957 flat angles C4'-P-C4' energy: -128.355 flat angles P-C4'-P energy: -76.783 tors. eta vs tors. theta energy: -152.737 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1656.991802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.991802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.076960 (E_RNA) where: Base-Base interactions energy: -1153.773 where: short stacking energy: -468.533 Base-Backbone interact. energy: -1.599 local terms energy: -507.705136 where: bonds (distance) C4'-P energy: -98.632 bonds (distance) P-C4' energy: -99.660 flat angles C4'-P-C4' energy: -101.598 flat angles P-C4'-P energy: -66.986 tors. eta vs tors. theta energy: -140.829 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: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1608.707009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.707009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.697325 (E_RNA) where: Base-Base interactions energy: -1095.365 where: short stacking energy: -471.904 Base-Backbone interact. energy: 0.098 local terms energy: -517.430732 where: bonds (distance) C4'-P energy: -100.166 bonds (distance) P-C4' energy: -87.812 flat angles C4'-P-C4' energy: -97.380 flat angles P-C4'-P energy: -90.784 tors. eta vs tors. theta energy: -141.290 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1471.294905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.294905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.316226 (E_RNA) where: Base-Base interactions energy: -996.517 where: short stacking energy: -424.038 Base-Backbone interact. energy: 0.841 local terms energy: -484.640313 where: bonds (distance) C4'-P energy: -87.607 bonds (distance) P-C4' energy: -98.774 flat angles C4'-P-C4' energy: -102.780 flat angles P-C4'-P energy: -69.896 tors. eta vs tors. theta energy: -125.584 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: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2214.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.795045 (E_RNA) where: Base-Base interactions energy: -1540.037 where: short stacking energy: -658.946 Base-Backbone interact. energy: -4.403 local terms energy: -673.355173 where: bonds (distance) C4'-P energy: -104.422 bonds (distance) P-C4' energy: -117.154 flat angles C4'-P-C4' energy: -143.096 flat angles P-C4'-P energy: -96.502 tors. eta vs tors. theta energy: -212.182 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: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2186.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.746161 (E_RNA) where: Base-Base interactions energy: -1501.724 where: short stacking energy: -635.214 Base-Backbone interact. energy: -0.891 local terms energy: -686.131755 where: bonds (distance) C4'-P energy: -135.069 bonds (distance) P-C4' energy: -117.043 flat angles C4'-P-C4' energy: -131.841 flat angles P-C4'-P energy: -97.944 tors. eta vs tors. theta energy: -204.235 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2097.602305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.602305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.644454 (E_RNA) where: Base-Base interactions energy: -1460.409 where: short stacking energy: -613.043 Base-Backbone interact. energy: -2.422 local terms energy: -636.812772 where: bonds (distance) C4'-P energy: -108.238 bonds (distance) P-C4' energy: -106.254 flat angles C4'-P-C4' energy: -144.039 flat angles P-C4'-P energy: -94.255 tors. eta vs tors. theta energy: -184.026 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2031.066737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.066737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.884691 (E_RNA) where: Base-Base interactions energy: -1428.772 where: short stacking energy: -573.693 Base-Backbone interact. energy: -1.943 local terms energy: -602.169089 where: bonds (distance) C4'-P energy: -105.020 bonds (distance) P-C4' energy: -104.560 flat angles C4'-P-C4' energy: -131.969 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -169.637 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1920.366650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.366650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.156334 (E_RNA) where: Base-Base interactions energy: -1302.815 where: short stacking energy: -551.061 Base-Backbone interact. energy: -3.219 local terms energy: -619.122582 where: bonds (distance) C4'-P energy: -115.019 bonds (distance) P-C4' energy: -111.205 flat angles C4'-P-C4' energy: -136.070 flat angles P-C4'-P energy: -86.060 tors. eta vs tors. theta energy: -170.769 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1858.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.868812 (E_RNA) where: Base-Base interactions energy: -1290.359 where: short stacking energy: -556.391 Base-Backbone interact. energy: 3.221 local terms energy: -573.730940 where: bonds (distance) C4'-P energy: -95.876 bonds (distance) P-C4' energy: -91.743 flat angles C4'-P-C4' energy: -124.919 flat angles P-C4'-P energy: -92.933 tors. eta vs tors. theta energy: -168.261 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1758.475556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.475556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.634351 (E_RNA) where: Base-Base interactions energy: -1190.876 where: short stacking energy: -487.667 Base-Backbone interact. energy: -1.046 local terms energy: -570.712401 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -111.264 flat angles C4'-P-C4' energy: -109.140 flat angles P-C4'-P energy: -75.573 tors. eta vs tors. theta energy: -164.947 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1663.205033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.205033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.148880 (E_RNA) where: Base-Base interactions energy: -1118.683 where: short stacking energy: -458.486 Base-Backbone interact. energy: 1.153 local terms energy: -556.618985 where: bonds (distance) C4'-P energy: -103.768 bonds (distance) P-C4' energy: -116.991 flat angles C4'-P-C4' energy: -117.378 flat angles P-C4'-P energy: -77.151 tors. eta vs tors. theta energy: -141.330 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1622.477396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.477396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.104863 (E_RNA) where: Base-Base interactions energy: -1126.785 where: short stacking energy: -477.133 Base-Backbone interact. energy: -2.113 local terms energy: -498.207298 where: bonds (distance) C4'-P energy: -79.408 bonds (distance) P-C4' energy: -105.820 flat angles C4'-P-C4' energy: -104.600 flat angles P-C4'-P energy: -65.902 tors. eta vs tors. theta energy: -142.477 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1470.649327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.649327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.529950 (E_RNA) where: Base-Base interactions energy: -1020.356 where: short stacking energy: -398.235 Base-Backbone interact. energy: 0.716 local terms energy: -454.890181 where: bonds (distance) C4'-P energy: -87.332 bonds (distance) P-C4' energy: -107.903 flat angles C4'-P-C4' energy: -89.103 flat angles P-C4'-P energy: -56.008 tors. eta vs tors. theta energy: -114.544 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2224.183587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.183587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.552236 (E_RNA) where: Base-Base interactions energy: -1528.290 where: short stacking energy: -633.041 Base-Backbone interact. energy: -3.456 local terms energy: -695.806231 where: bonds (distance) C4'-P energy: -109.196 bonds (distance) P-C4' energy: -131.005 flat angles C4'-P-C4' energy: -141.968 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -208.003 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: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2163.070164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.070164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.201927 (E_RNA) where: Base-Base interactions energy: -1486.372 where: short stacking energy: -608.624 Base-Backbone interact. energy: -2.366 local terms energy: -676.463319 where: bonds (distance) C4'-P energy: -125.454 bonds (distance) P-C4' energy: -119.928 flat angles C4'-P-C4' energy: -139.315 flat angles P-C4'-P energy: -98.688 tors. eta vs tors. theta energy: -193.079 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2094.373117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.373117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.219583 (E_RNA) where: Base-Base interactions energy: -1430.015 where: short stacking energy: -594.607 Base-Backbone interact. energy: 0.798 local terms energy: -671.002783 where: bonds (distance) C4'-P energy: -115.150 bonds (distance) P-C4' energy: -119.612 flat angles C4'-P-C4' energy: -150.442 flat angles P-C4'-P energy: -98.438 tors. eta vs tors. theta energy: -187.361 Dist. restrs. and SS energy: 5.846 (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: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2074.419929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.419929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.873209 (E_RNA) where: Base-Base interactions energy: -1423.624 where: short stacking energy: -603.955 Base-Backbone interact. energy: -1.790 local terms energy: -654.459141 where: bonds (distance) C4'-P energy: -110.762 bonds (distance) P-C4' energy: -119.718 flat angles C4'-P-C4' energy: -130.968 flat angles P-C4'-P energy: -94.080 tors. eta vs tors. theta energy: -198.930 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1849.925188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.925188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.315280 (E_RNA) where: Base-Base interactions energy: -1249.247 where: short stacking energy: -526.747 Base-Backbone interact. energy: -0.826 local terms energy: -602.242417 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -118.164 flat angles C4'-P-C4' energy: -120.374 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -169.709 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1876.654521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.654521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.720945 (E_RNA) where: Base-Base interactions energy: -1289.292 where: short stacking energy: -535.901 Base-Backbone interact. energy: -3.580 local terms energy: -586.849352 where: bonds (distance) C4'-P energy: -111.515 bonds (distance) P-C4' energy: -92.670 flat angles C4'-P-C4' energy: -136.102 flat angles P-C4'-P energy: -84.962 tors. eta vs tors. theta energy: -161.601 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: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1748.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.670996 (E_RNA) where: Base-Base interactions energy: -1219.223 where: short stacking energy: -518.925 Base-Backbone interact. energy: -0.641 local terms energy: -536.806711 where: bonds (distance) C4'-P energy: -75.388 bonds (distance) P-C4' energy: -112.693 flat angles C4'-P-C4' energy: -119.709 flat angles P-C4'-P energy: -69.539 tors. eta vs tors. theta energy: -159.478 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1675.081668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.081668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.362702 (E_RNA) where: Base-Base interactions energy: -1135.257 where: short stacking energy: -473.653 Base-Backbone interact. energy: -4.214 local terms energy: -540.892128 where: bonds (distance) C4'-P energy: -99.917 bonds (distance) P-C4' energy: -98.008 flat angles C4'-P-C4' energy: -126.689 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -145.216 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1625.099317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.099317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.982406 (E_RNA) where: Base-Base interactions energy: -1110.713 where: short stacking energy: -438.463 Base-Backbone interact. energy: -2.556 local terms energy: -514.712701 where: bonds (distance) C4'-P energy: -95.120 bonds (distance) P-C4' energy: -98.079 flat angles C4'-P-C4' energy: -109.651 flat angles P-C4'-P energy: -80.395 tors. eta vs tors. theta energy: -131.467 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1500.784049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.784049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.481651 (E_RNA) where: Base-Base interactions energy: -1021.586 where: short stacking energy: -442.918 Base-Backbone interact. energy: -2.013 local terms energy: -482.882628 where: bonds (distance) C4'-P energy: -88.716 bonds (distance) P-C4' energy: -93.957 flat angles C4'-P-C4' energy: -111.098 flat angles P-C4'-P energy: -57.844 tors. eta vs tors. theta energy: -131.268 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2236.429356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.429356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.914352 (E_RNA) where: Base-Base interactions energy: -1532.740 where: short stacking energy: -641.491 Base-Backbone interact. energy: -3.047 local terms energy: -703.127158 where: bonds (distance) C4'-P energy: -120.295 bonds (distance) P-C4' energy: -124.943 flat angles C4'-P-C4' energy: -145.520 flat angles P-C4'-P energy: -105.183 tors. eta vs tors. theta energy: -207.186 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2135.208564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.208564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.154914 (E_RNA) where: Base-Base interactions energy: -1482.180 where: short stacking energy: -618.585 Base-Backbone interact. energy: -1.670 local terms energy: -655.304309 where: bonds (distance) C4'-P energy: -126.418 bonds (distance) P-C4' energy: -111.365 flat angles C4'-P-C4' energy: -136.749 flat angles P-C4'-P energy: -95.837 tors. eta vs tors. theta energy: -184.936 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2145.783988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.783988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.760570 (E_RNA) where: Base-Base interactions energy: -1489.658 where: short stacking energy: -602.467 Base-Backbone interact. energy: -0.911 local terms energy: -658.191296 where: bonds (distance) C4'-P energy: -119.645 bonds (distance) P-C4' energy: -112.938 flat angles C4'-P-C4' energy: -141.026 flat angles P-C4'-P energy: -83.399 tors. eta vs tors. theta energy: -201.183 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2049.161836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.161836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.621276 (E_RNA) where: Base-Base interactions energy: -1418.217 where: short stacking energy: -600.034 Base-Backbone interact. energy: -0.528 local terms energy: -632.875392 where: bonds (distance) C4'-P energy: -122.490 bonds (distance) P-C4' energy: -108.268 flat angles C4'-P-C4' energy: -137.971 flat angles P-C4'-P energy: -78.603 tors. eta vs tors. theta energy: -185.542 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: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1885.228077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.228077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.298200 (E_RNA) where: Base-Base interactions energy: -1282.793 where: short stacking energy: -517.257 Base-Backbone interact. energy: -2.147 local terms energy: -602.357628 where: bonds (distance) C4'-P energy: -115.139 bonds (distance) P-C4' energy: -115.072 flat angles C4'-P-C4' energy: -129.784 flat angles P-C4'-P energy: -83.554 tors. eta vs tors. theta energy: -158.809 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1847.294971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.294971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.263819 (E_RNA) where: Base-Base interactions energy: -1262.682 where: short stacking energy: -533.725 Base-Backbone interact. energy: 0.009 local terms energy: -586.591148 where: bonds (distance) C4'-P energy: -111.986 bonds (distance) P-C4' energy: -110.479 flat angles C4'-P-C4' energy: -122.775 flat angles P-C4'-P energy: -74.672 tors. eta vs tors. theta energy: -166.679 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1733.733862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.733862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.317347 (E_RNA) where: Base-Base interactions energy: -1187.089 where: short stacking energy: -477.772 Base-Backbone interact. energy: -0.291 local terms energy: -553.937004 where: bonds (distance) C4'-P energy: -102.548 bonds (distance) P-C4' energy: -113.095 flat angles C4'-P-C4' energy: -123.290 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -153.580 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: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1677.036035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.036035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.984032 (E_RNA) where: Base-Base interactions energy: -1140.962 where: short stacking energy: -502.078 Base-Backbone interact. energy: 0.926 local terms energy: -540.948517 where: bonds (distance) C4'-P energy: -97.293 bonds (distance) P-C4' energy: -103.928 flat angles C4'-P-C4' energy: -117.472 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -146.748 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: 329 Temperature: 1.300000 Total energy: -1572.879145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.879145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.555459 (E_RNA) where: Base-Base interactions energy: -1046.563 where: short stacking energy: -454.816 Base-Backbone interact. energy: -3.103 local terms energy: -525.888951 where: bonds (distance) C4'-P energy: -96.127 bonds (distance) P-C4' energy: -93.563 flat angles C4'-P-C4' energy: -105.633 flat angles P-C4'-P energy: -86.628 tors. eta vs tors. theta energy: -143.937 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1507.953429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.953429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.655375 (E_RNA) where: Base-Base interactions energy: -1038.893 where: short stacking energy: -421.671 Base-Backbone interact. energy: -1.599 local terms energy: -478.163731 where: bonds (distance) C4'-P energy: -82.067 bonds (distance) P-C4' energy: -100.321 flat angles C4'-P-C4' energy: -114.202 flat angles P-C4'-P energy: -71.833 tors. eta vs tors. theta energy: -109.741 Dist. restrs. and SS energy: 10.702 (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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2217.063928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.063928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.167502 (E_RNA) where: Base-Base interactions energy: -1520.493 where: short stacking energy: -638.031 Base-Backbone interact. energy: -2.319 local terms energy: -696.355989 where: bonds (distance) C4'-P energy: -120.603 bonds (distance) P-C4' energy: -123.079 flat angles C4'-P-C4' energy: -139.601 flat angles P-C4'-P energy: -104.387 tors. eta vs tors. theta energy: -208.685 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: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2133.616110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.616110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.524404 (E_RNA) where: Base-Base interactions energy: -1460.959 where: short stacking energy: -617.461 Base-Backbone interact. energy: -1.819 local terms energy: -673.746536 where: bonds (distance) C4'-P energy: -121.490 bonds (distance) P-C4' energy: -129.954 flat angles C4'-P-C4' energy: -139.725 flat angles P-C4'-P energy: -96.398 tors. eta vs tors. theta energy: -186.179 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: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2114.968315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.968315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.121029 (E_RNA) where: Base-Base interactions energy: -1451.946 where: short stacking energy: -609.711 Base-Backbone interact. energy: -2.616 local terms energy: -663.559313 where: bonds (distance) C4'-P energy: -107.310 bonds (distance) P-C4' energy: -118.036 flat angles C4'-P-C4' energy: -148.347 flat angles P-C4'-P energy: -98.169 tors. eta vs tors. theta energy: -191.697 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2015.690174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.690174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.850973 (E_RNA) where: Base-Base interactions energy: -1394.468 where: short stacking energy: -596.518 Base-Backbone interact. energy: -1.659 local terms energy: -622.723445 where: bonds (distance) C4'-P energy: -116.565 bonds (distance) P-C4' energy: -98.293 flat angles C4'-P-C4' energy: -129.817 flat angles P-C4'-P energy: -91.139 tors. eta vs tors. theta energy: -186.911 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1912.576734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.576734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.522814 (E_RNA) where: Base-Base interactions energy: -1344.829 where: short stacking energy: -554.049 Base-Backbone interact. energy: -1.164 local terms energy: -570.529912 where: bonds (distance) C4'-P energy: -99.587 bonds (distance) P-C4' energy: -84.229 flat angles C4'-P-C4' energy: -112.081 flat angles P-C4'-P energy: -98.274 tors. eta vs tors. theta energy: -176.359 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1822.902999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.902999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.006862 (E_RNA) where: Base-Base interactions energy: -1238.086 where: short stacking energy: -525.472 Base-Backbone interact. energy: -5.749 local terms energy: -584.171212 where: bonds (distance) C4'-P energy: -110.280 bonds (distance) P-C4' energy: -107.254 flat angles C4'-P-C4' energy: -116.915 flat angles P-C4'-P energy: -77.702 tors. eta vs tors. theta energy: -172.020 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1723.524930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.524930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.557486 (E_RNA) where: Base-Base interactions energy: -1160.950 where: short stacking energy: -516.848 Base-Backbone interact. energy: 0.535 local terms energy: -570.142263 where: bonds (distance) C4'-P energy: -106.593 bonds (distance) P-C4' energy: -113.990 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -77.152 tors. eta vs tors. theta energy: -155.977 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1616.800301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.800301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.992049 (E_RNA) where: Base-Base interactions energy: -1134.263 where: short stacking energy: -438.266 Base-Backbone interact. energy: 0.377 local terms energy: -489.106698 where: bonds (distance) C4'-P energy: -96.642 bonds (distance) P-C4' energy: -90.465 flat angles C4'-P-C4' energy: -109.019 flat angles P-C4'-P energy: -69.813 tors. eta vs tors. theta energy: -123.168 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1576.247189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.247189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.673019 (E_RNA) where: Base-Base interactions energy: -1072.630 where: short stacking energy: -445.401 Base-Backbone interact. energy: -1.100 local terms energy: -505.942111 where: bonds (distance) C4'-P energy: -102.772 bonds (distance) P-C4' energy: -98.335 flat angles C4'-P-C4' energy: -116.289 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -119.146 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1534.285739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.285739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.510058 (E_RNA) where: Base-Base interactions energy: -1050.696 where: short stacking energy: -419.945 Base-Backbone interact. energy: 0.393 local terms energy: -487.206858 where: bonds (distance) C4'-P energy: -75.896 bonds (distance) P-C4' energy: -118.160 flat angles C4'-P-C4' energy: -104.554 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -126.836 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2230.722349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.722349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.042744 (E_RNA) where: Base-Base interactions energy: -1535.597 where: short stacking energy: -624.411 Base-Backbone interact. energy: 0.061 local terms energy: -696.506560 where: bonds (distance) C4'-P energy: -121.996 bonds (distance) P-C4' energy: -130.160 flat angles C4'-P-C4' energy: -139.309 flat angles P-C4'-P energy: -101.721 tors. eta vs tors. theta energy: -203.321 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2174.920619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.920619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.708533 (E_RNA) where: Base-Base interactions energy: -1518.340 where: short stacking energy: -617.710 Base-Backbone interact. energy: -0.555 local terms energy: -657.813082 where: bonds (distance) C4'-P energy: -109.162 bonds (distance) P-C4' energy: -117.776 flat angles C4'-P-C4' energy: -140.122 flat angles P-C4'-P energy: -96.182 tors. eta vs tors. theta energy: -194.572 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: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2076.899267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.899267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.238794 (E_RNA) where: Base-Base interactions energy: -1420.552 where: short stacking energy: -582.584 Base-Backbone interact. energy: 1.035 local terms energy: -664.721585 where: bonds (distance) C4'-P energy: -121.449 bonds (distance) P-C4' energy: -130.771 flat angles C4'-P-C4' energy: -139.352 flat angles P-C4'-P energy: -89.303 tors. eta vs tors. theta energy: -183.848 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2031.959514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.959514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.772373 (E_RNA) where: Base-Base interactions energy: -1431.887 where: short stacking energy: -594.225 Base-Backbone interact. energy: -0.030 local terms energy: -602.855255 where: bonds (distance) C4'-P energy: -94.634 bonds (distance) P-C4' energy: -118.711 flat angles C4'-P-C4' energy: -128.281 flat angles P-C4'-P energy: -85.398 tors. eta vs tors. theta energy: -175.831 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1910.588616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.588616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.068363 (E_RNA) where: Base-Base interactions energy: -1306.468 where: short stacking energy: -542.605 Base-Backbone interact. energy: -2.645 local terms energy: -605.955170 where: bonds (distance) C4'-P energy: -117.633 bonds (distance) P-C4' energy: -102.869 flat angles C4'-P-C4' energy: -115.626 flat angles P-C4'-P energy: -90.966 tors. eta vs tors. theta energy: -178.861 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1890.899371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.899371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.955393 (E_RNA) where: Base-Base interactions energy: -1321.978 where: short stacking energy: -544.069 Base-Backbone interact. energy: 2.511 local terms energy: -574.488326 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -102.100 flat angles C4'-P-C4' energy: -120.036 flat angles P-C4'-P energy: -78.143 tors. eta vs tors. theta energy: -171.368 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: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1733.602029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.602029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.262714 (E_RNA) where: Base-Base interactions energy: -1176.873 where: short stacking energy: -485.089 Base-Backbone interact. energy: 0.984 local terms energy: -560.373820 where: bonds (distance) C4'-P energy: -125.449 bonds (distance) P-C4' energy: -100.509 flat angles C4'-P-C4' energy: -115.587 flat angles P-C4'-P energy: -76.273 tors. eta vs tors. theta energy: -142.556 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1658.643885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.643885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.571336 (E_RNA) where: Base-Base interactions energy: -1148.606 where: short stacking energy: -481.415 Base-Backbone interact. energy: -5.120 local terms energy: -508.845036 where: bonds (distance) C4'-P energy: -94.390 bonds (distance) P-C4' energy: -86.783 flat angles C4'-P-C4' energy: -117.853 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -147.639 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1562.111069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.111069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.403770 (E_RNA) where: Base-Base interactions energy: -1047.506 where: short stacking energy: -428.692 Base-Backbone interact. energy: -2.046 local terms energy: -519.852215 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -117.404 flat angles C4'-P-C4' energy: -106.617 flat angles P-C4'-P energy: -64.419 tors. eta vs tors. theta energy: -125.622 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1448.753050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.753050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.472839 (E_RNA) where: Base-Base interactions energy: -1002.363 where: short stacking energy: -418.813 Base-Backbone interact. energy: -3.897 local terms energy: -449.213095 where: bonds (distance) C4'-P energy: -74.739 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -99.471 flat angles P-C4'-P energy: -77.721 tors. eta vs tors. theta energy: -109.409 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2220.339280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.339280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.615721 (E_RNA) where: Base-Base interactions energy: -1502.131 where: short stacking energy: -635.872 Base-Backbone interact. energy: -4.124 local terms energy: -715.359920 where: bonds (distance) C4'-P energy: -124.430 bonds (distance) P-C4' energy: -131.888 flat angles C4'-P-C4' energy: -148.285 flat angles P-C4'-P energy: -109.959 tors. eta vs tors. theta energy: -200.798 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2203.699852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.699852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.479015 (E_RNA) where: Base-Base interactions energy: -1515.086 where: short stacking energy: -623.489 Base-Backbone interact. energy: -3.045 local terms energy: -688.347829 where: bonds (distance) C4'-P energy: -112.938 bonds (distance) P-C4' energy: -128.113 flat angles C4'-P-C4' energy: -143.317 flat angles P-C4'-P energy: -102.206 tors. eta vs tors. theta energy: -201.774 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: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2091.877618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.877618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.461723 (E_RNA) where: Base-Base interactions energy: -1435.719 where: short stacking energy: -594.062 Base-Backbone interact. energy: -2.483 local terms energy: -658.259453 where: bonds (distance) C4'-P energy: -114.796 bonds (distance) P-C4' energy: -129.260 flat angles C4'-P-C4' energy: -130.770 flat angles P-C4'-P energy: -94.608 tors. eta vs tors. theta energy: -188.825 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2031.335252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.335252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.039067 (E_RNA) where: Base-Base interactions energy: -1402.094 where: short stacking energy: -573.778 Base-Backbone interact. energy: -1.259 local terms energy: -630.685684 where: bonds (distance) C4'-P energy: -110.663 bonds (distance) P-C4' energy: -107.877 flat angles C4'-P-C4' energy: -135.609 flat angles P-C4'-P energy: -92.067 tors. eta vs tors. theta energy: -184.471 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: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1912.470379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.470379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.992550 (E_RNA) where: Base-Base interactions energy: -1295.660 where: short stacking energy: -558.466 Base-Backbone interact. energy: -1.079 local terms energy: -618.253584 where: bonds (distance) C4'-P energy: -112.252 bonds (distance) P-C4' energy: -96.770 flat angles C4'-P-C4' energy: -131.990 flat angles P-C4'-P energy: -91.954 tors. eta vs tors. theta energy: -185.288 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1863.021607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.021607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.831455 (E_RNA) where: Base-Base interactions energy: -1299.344 where: short stacking energy: -553.629 Base-Backbone interact. energy: -3.172 local terms energy: -562.315553 where: bonds (distance) C4'-P energy: -99.824 bonds (distance) P-C4' energy: -100.609 flat angles C4'-P-C4' energy: -125.042 flat angles P-C4'-P energy: -76.285 tors. eta vs tors. theta energy: -160.555 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1663.159645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.159645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.925852 (E_RNA) where: Base-Base interactions energy: -1137.907 where: short stacking energy: -460.734 Base-Backbone interact. energy: -1.086 local terms energy: -532.932907 where: bonds (distance) C4'-P energy: -98.313 bonds (distance) P-C4' energy: -103.237 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -84.226 tors. eta vs tors. theta energy: -133.083 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1655.495995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.495995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.472304 (E_RNA) where: Base-Base interactions energy: -1107.443 where: short stacking energy: -462.633 Base-Backbone interact. energy: -2.158 local terms energy: -551.871593 where: bonds (distance) C4'-P energy: -109.116 bonds (distance) P-C4' energy: -120.585 flat angles C4'-P-C4' energy: -112.508 flat angles P-C4'-P energy: -59.049 tors. eta vs tors. theta energy: -150.614 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1565.528485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.528485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.648699 (E_RNA) where: Base-Base interactions energy: -1058.984 where: short stacking energy: -423.374 Base-Backbone interact. energy: -2.388 local terms energy: -510.275888 where: bonds (distance) C4'-P energy: -111.086 bonds (distance) P-C4' energy: -92.457 flat angles C4'-P-C4' energy: -108.401 flat angles P-C4'-P energy: -72.765 tors. eta vs tors. theta energy: -125.568 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: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1492.054009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.054009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.843189 (E_RNA) where: Base-Base interactions energy: -1003.839 where: short stacking energy: -406.346 Base-Backbone interact. energy: -1.385 local terms energy: -495.618270 where: bonds (distance) C4'-P energy: -90.562 bonds (distance) P-C4' energy: -90.498 flat angles C4'-P-C4' energy: -112.668 flat angles P-C4'-P energy: -81.292 tors. eta vs tors. theta energy: -120.599 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2242.187356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.187356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.306468 (E_RNA) where: Base-Base interactions energy: -1557.867 where: short stacking energy: -673.506 Base-Backbone interact. energy: 4.407 local terms energy: -689.845562 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -131.747 flat angles C4'-P-C4' energy: -146.055 flat angles P-C4'-P energy: -95.092 tors. eta vs tors. theta energy: -202.516 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2179.606128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.606128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.483551 (E_RNA) where: Base-Base interactions energy: -1518.362 where: short stacking energy: -617.944 Base-Backbone interact. energy: -1.963 local terms energy: -664.158676 where: bonds (distance) C4'-P energy: -94.201 bonds (distance) P-C4' energy: -126.354 flat angles C4'-P-C4' energy: -143.164 flat angles P-C4'-P energy: -102.351 tors. eta vs tors. theta energy: -198.088 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2072.006254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.006254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.224345 (E_RNA) where: Base-Base interactions energy: -1453.055 where: short stacking energy: -593.902 Base-Backbone interact. energy: -0.805 local terms energy: -623.364146 where: bonds (distance) C4'-P energy: -106.320 bonds (distance) P-C4' energy: -119.824 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -80.376 tors. eta vs tors. theta energy: -182.208 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2050.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.226561 (E_RNA) where: Base-Base interactions energy: -1443.549 where: short stacking energy: -569.440 Base-Backbone interact. energy: -1.973 local terms energy: -609.704755 where: bonds (distance) C4'-P energy: -100.636 bonds (distance) P-C4' energy: -112.425 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -88.260 tors. eta vs tors. theta energy: -174.221 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1897.784712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.784712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.903861 (E_RNA) where: Base-Base interactions energy: -1303.065 where: short stacking energy: -548.930 Base-Backbone interact. energy: -1.393 local terms energy: -597.445940 where: bonds (distance) C4'-P energy: -102.653 bonds (distance) P-C4' energy: -113.313 flat angles C4'-P-C4' energy: -121.985 flat angles P-C4'-P energy: -84.137 tors. eta vs tors. theta energy: -175.358 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: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1845.246020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.246020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.697464 (E_RNA) where: Base-Base interactions energy: -1291.170 where: short stacking energy: -547.748 Base-Backbone interact. energy: -2.379 local terms energy: -555.147821 where: bonds (distance) C4'-P energy: -96.953 bonds (distance) P-C4' energy: -99.061 flat angles C4'-P-C4' energy: -113.238 flat angles P-C4'-P energy: -84.763 tors. eta vs tors. theta energy: -161.132 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1686.744758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.744758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.815117 (E_RNA) where: Base-Base interactions energy: -1161.544 where: short stacking energy: -494.934 Base-Backbone interact. energy: -4.553 local terms energy: -525.718104 where: bonds (distance) C4'-P energy: -88.791 bonds (distance) P-C4' energy: -97.318 flat angles C4'-P-C4' energy: -120.098 flat angles P-C4'-P energy: -74.701 tors. eta vs tors. theta energy: -144.811 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1667.749134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.751272 (E_RNA) where: Base-Base interactions energy: -1131.023 where: short stacking energy: -483.980 Base-Backbone interact. energy: 5.176 local terms energy: -546.904525 where: bonds (distance) C4'-P energy: -105.239 bonds (distance) P-C4' energy: -104.168 flat angles C4'-P-C4' energy: -113.738 flat angles P-C4'-P energy: -72.654 tors. eta vs tors. theta energy: -151.105 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: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1564.447234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.447234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.943946 (E_RNA) where: Base-Base interactions energy: -1076.628 where: short stacking energy: -442.186 Base-Backbone interact. energy: 0.284 local terms energy: -495.599644 where: bonds (distance) C4'-P energy: -98.707 bonds (distance) P-C4' energy: -90.578 flat angles C4'-P-C4' energy: -110.255 flat angles P-C4'-P energy: -73.399 tors. eta vs tors. theta energy: -122.661 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1482.637662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.637662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.822849 (E_RNA) where: Base-Base interactions energy: -1005.181 where: short stacking energy: -414.683 Base-Backbone interact. energy: 0.086 local terms energy: -482.728154 where: bonds (distance) C4'-P energy: -105.171 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -93.576 flat angles P-C4'-P energy: -53.629 tors. eta vs tors. theta energy: -124.716 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2242.652597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.652597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.453259 (E_RNA) where: Base-Base interactions energy: -1544.306 where: short stacking energy: -649.461 Base-Backbone interact. energy: -2.670 local terms energy: -699.477157 where: bonds (distance) C4'-P energy: -120.283 bonds (distance) P-C4' energy: -111.682 flat angles C4'-P-C4' energy: -151.464 flat angles P-C4'-P energy: -108.345 tors. eta vs tors. theta energy: -207.704 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2166.905167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.905167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.503026 (E_RNA) where: Base-Base interactions energy: -1498.586 where: short stacking energy: -597.353 Base-Backbone interact. energy: -1.046 local terms energy: -670.871260 where: bonds (distance) C4'-P energy: -119.505 bonds (distance) P-C4' energy: -122.088 flat angles C4'-P-C4' energy: -148.145 flat angles P-C4'-P energy: -90.614 tors. eta vs tors. theta energy: -190.519 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2124.909864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.909864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.725155 (E_RNA) where: Base-Base interactions energy: -1468.003 where: short stacking energy: -600.624 Base-Backbone interact. energy: -2.931 local terms energy: -657.790261 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -117.899 flat angles C4'-P-C4' energy: -133.023 flat angles P-C4'-P energy: -92.067 tors. eta vs tors. theta energy: -187.788 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2047.711690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.711690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.749893 (E_RNA) where: Base-Base interactions energy: -1404.746 where: short stacking energy: -579.858 Base-Backbone interact. energy: 0.589 local terms energy: -646.593358 where: bonds (distance) C4'-P energy: -116.379 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -134.844 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -178.658 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: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1947.192456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.192456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.340958 (E_RNA) where: Base-Base interactions energy: -1339.249 where: short stacking energy: -559.875 Base-Backbone interact. energy: -2.448 local terms energy: -609.643256 where: bonds (distance) C4'-P energy: -106.012 bonds (distance) P-C4' energy: -110.028 flat angles C4'-P-C4' energy: -132.173 flat angles P-C4'-P energy: -77.129 tors. eta vs tors. theta energy: -184.302 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1835.108401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.108401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.403713 (E_RNA) where: Base-Base interactions energy: -1261.427 where: short stacking energy: -535.334 Base-Backbone interact. energy: -1.104 local terms energy: -574.872717 where: bonds (distance) C4'-P energy: -108.685 bonds (distance) P-C4' energy: -95.199 flat angles C4'-P-C4' energy: -124.672 flat angles P-C4'-P energy: -78.696 tors. eta vs tors. theta energy: -167.621 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1712.524609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.524609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.307661 (E_RNA) where: Base-Base interactions energy: -1155.574 where: short stacking energy: -472.297 Base-Backbone interact. energy: 5.369 local terms energy: -566.102598 where: bonds (distance) C4'-P energy: -109.512 bonds (distance) P-C4' energy: -100.270 flat angles C4'-P-C4' energy: -126.185 flat angles P-C4'-P energy: -85.038 tors. eta vs tors. theta energy: -145.097 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: 334 Temperature: 1.250000 Total energy: -1678.907422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.907422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.657847 (E_RNA) where: Base-Base interactions energy: -1165.129 where: short stacking energy: -491.070 Base-Backbone interact. energy: 1.124 local terms energy: -519.653181 where: bonds (distance) C4'-P energy: -86.316 bonds (distance) P-C4' energy: -110.214 flat angles C4'-P-C4' energy: -108.581 flat angles P-C4'-P energy: -68.687 tors. eta vs tors. theta energy: -145.855 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1553.824342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.824342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.628842 (E_RNA) where: Base-Base interactions energy: -1062.851 where: short stacking energy: -433.098 Base-Backbone interact. energy: -2.362 local terms energy: -498.416058 where: bonds (distance) C4'-P energy: -87.105 bonds (distance) P-C4' energy: -105.117 flat angles C4'-P-C4' energy: -114.029 flat angles P-C4'-P energy: -73.941 tors. eta vs tors. theta energy: -118.225 Dist. restrs. and SS energy: 9.805 (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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1498.033176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.033176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.680903 (E_RNA) where: Base-Base interactions energy: -1005.286 where: short stacking energy: -416.989 Base-Backbone interact. energy: -2.409 local terms energy: -496.985751 where: bonds (distance) C4'-P energy: -68.373 bonds (distance) P-C4' energy: -113.699 flat angles C4'-P-C4' energy: -118.981 flat angles P-C4'-P energy: -73.359 tors. eta vs tors. theta energy: -122.574 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2208.218610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.218610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.686941 (E_RNA) where: Base-Base interactions energy: -1505.659 where: short stacking energy: -640.656 Base-Backbone interact. energy: 0.596 local terms energy: -708.624189 where: bonds (distance) C4'-P energy: -125.435 bonds (distance) P-C4' energy: -124.302 flat angles C4'-P-C4' energy: -142.231 flat angles P-C4'-P energy: -107.963 tors. eta vs tors. theta energy: -208.694 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: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2184.970874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.970874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.771572 (E_RNA) where: Base-Base interactions energy: -1507.480 where: short stacking energy: -603.786 Base-Backbone interact. energy: -3.283 local terms energy: -676.008278 where: bonds (distance) C4'-P energy: -119.456 bonds (distance) P-C4' energy: -103.013 flat angles C4'-P-C4' energy: -142.916 flat angles P-C4'-P energy: -107.975 tors. eta vs tors. theta energy: -202.648 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2122.402693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.402693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.394416 (E_RNA) where: Base-Base interactions energy: -1467.103 where: short stacking energy: -611.584 Base-Backbone interact. energy: -2.169 local terms energy: -658.123248 where: bonds (distance) C4'-P energy: -122.187 bonds (distance) P-C4' energy: -126.281 flat angles C4'-P-C4' energy: -136.172 flat angles P-C4'-P energy: -84.842 tors. eta vs tors. theta energy: -188.642 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2025.209927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.209927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.821159 (E_RNA) where: Base-Base interactions energy: -1414.024 where: short stacking energy: -583.965 Base-Backbone interact. energy: -1.645 local terms energy: -614.151491 where: bonds (distance) C4'-P energy: -106.774 bonds (distance) P-C4' energy: -110.804 flat angles C4'-P-C4' energy: -126.742 flat angles P-C4'-P energy: -88.652 tors. eta vs tors. theta energy: -181.180 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: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1960.117651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.117651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.432821 (E_RNA) where: Base-Base interactions energy: -1342.574 where: short stacking energy: -557.952 Base-Backbone interact. energy: -0.214 local terms energy: -622.645545 where: bonds (distance) C4'-P energy: -106.806 bonds (distance) P-C4' energy: -115.491 flat angles C4'-P-C4' energy: -129.899 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -178.834 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1812.252623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.252623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.039647 (E_RNA) where: Base-Base interactions energy: -1247.811 where: short stacking energy: -538.588 Base-Backbone interact. energy: -1.939 local terms energy: -564.289312 where: bonds (distance) C4'-P energy: -97.305 bonds (distance) P-C4' energy: -121.885 flat angles C4'-P-C4' energy: -113.972 flat angles P-C4'-P energy: -80.264 tors. eta vs tors. theta energy: -150.863 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1697.004656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.004656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.466181 (E_RNA) where: Base-Base interactions energy: -1166.150 where: short stacking energy: -478.808 Base-Backbone interact. energy: -0.846 local terms energy: -533.470421 where: bonds (distance) C4'-P energy: -93.263 bonds (distance) P-C4' energy: -102.928 flat angles C4'-P-C4' energy: -123.511 flat angles P-C4'-P energy: -80.612 tors. eta vs tors. theta energy: -133.157 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1682.826905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.826905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.444293 (E_RNA) where: Base-Base interactions energy: -1136.767 where: short stacking energy: -480.566 Base-Backbone interact. energy: 1.846 local terms energy: -551.523104 where: bonds (distance) C4'-P energy: -100.680 bonds (distance) P-C4' energy: -98.483 flat angles C4'-P-C4' energy: -127.655 flat angles P-C4'-P energy: -70.041 tors. eta vs tors. theta energy: -154.664 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: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1608.543713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.543713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.555771 (E_RNA) where: Base-Base interactions energy: -1093.404 where: short stacking energy: -480.095 Base-Backbone interact. energy: -1.992 local terms energy: -517.159097 where: bonds (distance) C4'-P energy: -83.383 bonds (distance) P-C4' energy: -105.719 flat angles C4'-P-C4' energy: -113.716 flat angles P-C4'-P energy: -70.260 tors. eta vs tors. theta energy: -144.081 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1543.196121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.196121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.415548 (E_RNA) where: Base-Base interactions energy: -1060.637 where: short stacking energy: -421.527 Base-Backbone interact. energy: -0.630 local terms energy: -485.148175 where: bonds (distance) C4'-P energy: -97.445 bonds (distance) P-C4' energy: -93.502 flat angles C4'-P-C4' energy: -106.284 flat angles P-C4'-P energy: -69.929 tors. eta vs tors. theta energy: -117.988 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2232.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.207934 (E_RNA) where: Base-Base interactions energy: -1546.208 where: short stacking energy: -651.740 Base-Backbone interact. energy: -3.047 local terms energy: -685.953030 where: bonds (distance) C4'-P energy: -125.072 bonds (distance) P-C4' energy: -123.289 flat angles C4'-P-C4' energy: -143.200 flat angles P-C4'-P energy: -92.916 tors. eta vs tors. theta energy: -201.475 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2194.350204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.350204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.932042 (E_RNA) where: Base-Base interactions energy: -1493.575 where: short stacking energy: -620.832 Base-Backbone interact. energy: -2.205 local terms energy: -700.151701 where: bonds (distance) C4'-P energy: -115.918 bonds (distance) P-C4' energy: -134.172 flat angles C4'-P-C4' energy: -147.168 flat angles P-C4'-P energy: -95.775 tors. eta vs tors. theta energy: -207.118 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2080.120425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.120425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.003664 (E_RNA) where: Base-Base interactions energy: -1427.417 where: short stacking energy: -569.503 Base-Backbone interact. energy: -4.562 local terms energy: -656.024330 where: bonds (distance) C4'-P energy: -117.145 bonds (distance) P-C4' energy: -120.987 flat angles C4'-P-C4' energy: -132.033 flat angles P-C4'-P energy: -97.243 tors. eta vs tors. theta energy: -188.617 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2024.804263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.804263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.502748 (E_RNA) where: Base-Base interactions energy: -1397.315 where: short stacking energy: -554.190 Base-Backbone interact. energy: 0.201 local terms energy: -630.388966 where: bonds (distance) C4'-P energy: -116.190 bonds (distance) P-C4' energy: -107.381 flat angles C4'-P-C4' energy: -147.886 flat angles P-C4'-P energy: -80.629 tors. eta vs tors. theta energy: -178.304 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1915.786192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.786192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.100378 (E_RNA) where: Base-Base interactions energy: -1320.847 where: short stacking energy: -554.009 Base-Backbone interact. energy: 7.237 local terms energy: -604.490850 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -110.110 flat angles C4'-P-C4' energy: -133.312 flat angles P-C4'-P energy: -82.316 tors. eta vs tors. theta energy: -174.842 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1839.199323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.199323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.662691 (E_RNA) where: Base-Base interactions energy: -1236.409 where: short stacking energy: -526.553 Base-Backbone interact. energy: 3.096 local terms energy: -610.349559 where: bonds (distance) C4'-P energy: -111.198 bonds (distance) P-C4' energy: -124.009 flat angles C4'-P-C4' energy: -126.538 flat angles P-C4'-P energy: -81.832 tors. eta vs tors. theta energy: -166.773 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: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1724.317504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.317504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.445898 (E_RNA) where: Base-Base interactions energy: -1171.117 where: short stacking energy: -521.003 Base-Backbone interact. energy: 5.747 local terms energy: -565.076047 where: bonds (distance) C4'-P energy: -98.112 bonds (distance) P-C4' energy: -111.507 flat angles C4'-P-C4' energy: -118.997 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -161.777 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1673.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.951880 (E_RNA) where: Base-Base interactions energy: -1136.571 where: short stacking energy: -485.825 Base-Backbone interact. energy: 1.386 local terms energy: -542.767701 where: bonds (distance) C4'-P energy: -93.197 bonds (distance) P-C4' energy: -99.064 flat angles C4'-P-C4' energy: -115.737 flat angles P-C4'-P energy: -84.404 tors. eta vs tors. theta energy: -150.366 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1571.441351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.441351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.154915 (E_RNA) where: Base-Base interactions energy: -1072.275 where: short stacking energy: -436.950 Base-Backbone interact. energy: -1.447 local terms energy: -500.433033 where: bonds (distance) C4'-P energy: -82.370 bonds (distance) P-C4' energy: -105.379 flat angles C4'-P-C4' energy: -123.359 flat angles P-C4'-P energy: -60.503 tors. eta vs tors. theta energy: -128.822 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1497.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.211947 (E_RNA) where: Base-Base interactions energy: -1042.599 where: short stacking energy: -427.921 Base-Backbone interact. energy: -0.195 local terms energy: -456.417981 where: bonds (distance) C4'-P energy: -86.175 bonds (distance) P-C4' energy: -81.405 flat angles C4'-P-C4' energy: -111.969 flat angles P-C4'-P energy: -72.585 tors. eta vs tors. theta energy: -104.285 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2225.113314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.113314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.688369 (E_RNA) where: Base-Base interactions energy: -1520.414 where: short stacking energy: -652.001 Base-Backbone interact. energy: -1.860 local terms energy: -704.413920 where: bonds (distance) C4'-P energy: -121.258 bonds (distance) P-C4' energy: -124.363 flat angles C4'-P-C4' energy: -138.197 flat angles P-C4'-P energy: -110.154 tors. eta vs tors. theta energy: -210.442 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2187.175953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.175953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.705157 (E_RNA) where: Base-Base interactions energy: -1517.693 where: short stacking energy: -639.037 Base-Backbone interact. energy: -1.617 local terms energy: -670.395282 where: bonds (distance) C4'-P energy: -111.588 bonds (distance) P-C4' energy: -120.797 flat angles C4'-P-C4' energy: -136.929 flat angles P-C4'-P energy: -100.515 tors. eta vs tors. theta energy: -200.565 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2102.757715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.757715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.305728 (E_RNA) where: Base-Base interactions energy: -1452.590 where: short stacking energy: -599.095 Base-Backbone interact. energy: -1.325 local terms energy: -653.390682 where: bonds (distance) C4'-P energy: -106.626 bonds (distance) P-C4' energy: -117.951 flat angles C4'-P-C4' energy: -146.233 flat angles P-C4'-P energy: -95.380 tors. eta vs tors. theta energy: -187.201 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2036.898851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.898851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.850538 (E_RNA) where: Base-Base interactions energy: -1406.366 where: short stacking energy: -580.254 Base-Backbone interact. energy: -1.683 local terms energy: -630.801624 where: bonds (distance) C4'-P energy: -119.496 bonds (distance) P-C4' energy: -114.941 flat angles C4'-P-C4' energy: -125.535 flat angles P-C4'-P energy: -83.017 tors. eta vs tors. theta energy: -187.812 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: 5, replica: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1938.725902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.725902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.355924 (E_RNA) where: Base-Base interactions energy: -1309.471 where: short stacking energy: -560.140 Base-Backbone interact. energy: -1.231 local terms energy: -633.653867 where: bonds (distance) C4'-P energy: -111.369 bonds (distance) P-C4' energy: -129.430 flat angles C4'-P-C4' energy: -140.252 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -169.695 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1814.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.263663 (E_RNA) where: Base-Base interactions energy: -1226.518 where: short stacking energy: -503.202 Base-Backbone interact. energy: 1.946 local terms energy: -593.692306 where: bonds (distance) C4'-P energy: -111.062 bonds (distance) P-C4' energy: -120.657 flat angles C4'-P-C4' energy: -125.883 flat angles P-C4'-P energy: -80.831 tors. eta vs tors. theta energy: -155.259 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1711.564893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.564893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.487350 (E_RNA) where: Base-Base interactions energy: -1173.032 where: short stacking energy: -490.331 Base-Backbone interact. energy: 0.290 local terms energy: -541.746029 where: bonds (distance) C4'-P energy: -118.150 bonds (distance) P-C4' energy: -90.793 flat angles C4'-P-C4' energy: -114.781 flat angles P-C4'-P energy: -76.321 tors. eta vs tors. theta energy: -141.701 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1681.468732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.468732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.785607 (E_RNA) where: Base-Base interactions energy: -1168.203 where: short stacking energy: -485.510 Base-Backbone interact. energy: -1.773 local terms energy: -519.809552 where: bonds (distance) C4'-P energy: -95.827 bonds (distance) P-C4' energy: -86.957 flat angles C4'-P-C4' energy: -116.291 flat angles P-C4'-P energy: -74.439 tors. eta vs tors. theta energy: -146.295 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1536.788496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.788496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.384332 (E_RNA) where: Base-Base interactions energy: -1038.102 where: short stacking energy: -415.103 Base-Backbone interact. energy: 1.952 local terms energy: -505.234455 where: bonds (distance) C4'-P energy: -94.644 bonds (distance) P-C4' energy: -103.167 flat angles C4'-P-C4' energy: -108.712 flat angles P-C4'-P energy: -70.940 tors. eta vs tors. theta energy: -127.772 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: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1500.923453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.923453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.100139 (E_RNA) where: Base-Base interactions energy: -1028.518 where: short stacking energy: -419.058 Base-Backbone interact. energy: -2.197 local terms energy: -475.385258 where: bonds (distance) C4'-P energy: -77.639 bonds (distance) P-C4' energy: -110.705 flat angles C4'-P-C4' energy: -94.262 flat angles P-C4'-P energy: -75.023 tors. eta vs tors. theta energy: -117.756 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2245.855005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.855005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.041787 (E_RNA) where: Base-Base interactions energy: -1558.134 where: short stacking energy: -637.980 Base-Backbone interact. energy: -4.424 local terms energy: -686.483521 where: bonds (distance) C4'-P energy: -111.050 bonds (distance) P-C4' energy: -120.267 flat angles C4'-P-C4' energy: -149.576 flat angles P-C4'-P energy: -98.911 tors. eta vs tors. theta energy: -206.680 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2187.266317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.266317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.539336 (E_RNA) where: Base-Base interactions energy: -1494.584 where: short stacking energy: -649.587 Base-Backbone interact. energy: -3.306 local terms energy: -691.649330 where: bonds (distance) C4'-P energy: -115.015 bonds (distance) P-C4' energy: -127.992 flat angles C4'-P-C4' energy: -140.931 flat angles P-C4'-P energy: -103.627 tors. eta vs tors. theta energy: -204.085 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2074.141967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.141967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.284788 (E_RNA) where: Base-Base interactions energy: -1431.882 where: short stacking energy: -601.650 Base-Backbone interact. energy: -1.992 local terms energy: -651.410327 where: bonds (distance) C4'-P energy: -124.020 bonds (distance) P-C4' energy: -120.612 flat angles C4'-P-C4' energy: -132.615 flat angles P-C4'-P energy: -93.954 tors. eta vs tors. theta energy: -180.209 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2047.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.872478 (E_RNA) where: Base-Base interactions energy: -1428.345 where: short stacking energy: -594.745 Base-Backbone interact. energy: -3.471 local terms energy: -618.056460 where: bonds (distance) C4'-P energy: -113.570 bonds (distance) P-C4' energy: -99.752 flat angles C4'-P-C4' energy: -135.312 flat angles P-C4'-P energy: -83.739 tors. eta vs tors. theta energy: -185.683 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1929.658876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.658876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.062929 (E_RNA) where: Base-Base interactions energy: -1319.830 where: short stacking energy: -555.616 Base-Backbone interact. energy: -4.449 local terms energy: -608.784025 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -90.809 flat angles C4'-P-C4' energy: -131.474 flat angles P-C4'-P energy: -86.474 tors. eta vs tors. theta energy: -190.898 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: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1801.628857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.628857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.125816 (E_RNA) where: Base-Base interactions energy: -1213.023 where: short stacking energy: -491.836 Base-Backbone interact. energy: -1.573 local terms energy: -590.529957 where: bonds (distance) C4'-P energy: -122.822 bonds (distance) P-C4' energy: -100.341 flat angles C4'-P-C4' energy: -125.890 flat angles P-C4'-P energy: -80.590 tors. eta vs tors. theta energy: -160.888 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1663.473983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.473983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.058499 (E_RNA) where: Base-Base interactions energy: -1135.912 where: short stacking energy: -489.843 Base-Backbone interact. energy: -0.439 local terms energy: -529.707133 where: bonds (distance) C4'-P energy: -96.546 bonds (distance) P-C4' energy: -94.066 flat angles C4'-P-C4' energy: -122.712 flat angles P-C4'-P energy: -77.998 tors. eta vs tors. theta energy: -138.385 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: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1712.500867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.500867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.611103 (E_RNA) where: Base-Base interactions energy: -1158.580 where: short stacking energy: -474.562 Base-Backbone interact. energy: -1.052 local terms energy: -556.978854 where: bonds (distance) C4'-P energy: -110.478 bonds (distance) P-C4' energy: -105.817 flat angles C4'-P-C4' energy: -121.522 flat angles P-C4'-P energy: -71.986 tors. eta vs tors. theta energy: -147.176 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1588.756789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.756789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.669235 (E_RNA) where: Base-Base interactions energy: -1100.142 where: short stacking energy: -464.394 Base-Backbone interact. energy: -1.602 local terms energy: -495.925924 where: bonds (distance) C4'-P energy: -95.289 bonds (distance) P-C4' energy: -100.397 flat angles C4'-P-C4' energy: -94.339 flat angles P-C4'-P energy: -69.048 tors. eta vs tors. theta energy: -136.854 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1478.231990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.231990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.966218 (E_RNA) where: Base-Base interactions energy: -1006.150 where: short stacking energy: -418.346 Base-Backbone interact. energy: -0.773 local terms energy: -476.044052 where: bonds (distance) C4'-P energy: -95.235 bonds (distance) P-C4' energy: -90.874 flat angles C4'-P-C4' energy: -106.360 flat angles P-C4'-P energy: -62.292 tors. eta vs tors. theta energy: -121.283 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2221.634781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.634781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.763770 (E_RNA) where: Base-Base interactions energy: -1526.176 where: short stacking energy: -640.124 Base-Backbone interact. energy: 0.055 local terms energy: -697.642565 where: bonds (distance) C4'-P energy: -123.463 bonds (distance) P-C4' energy: -121.310 flat angles C4'-P-C4' energy: -154.505 flat angles P-C4'-P energy: -96.901 tors. eta vs tors. theta energy: -201.464 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2176.976623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.976623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.316825 (E_RNA) where: Base-Base interactions energy: -1504.692 where: short stacking energy: -636.087 Base-Backbone interact. energy: 0.512 local terms energy: -676.136112 where: bonds (distance) C4'-P energy: -114.135 bonds (distance) P-C4' energy: -134.052 flat angles C4'-P-C4' energy: -138.922 flat angles P-C4'-P energy: -90.880 tors. eta vs tors. theta energy: -198.148 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: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2083.596556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.596556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.349980 (E_RNA) where: Base-Base interactions energy: -1444.023 where: short stacking energy: -606.212 Base-Backbone interact. energy: -5.312 local terms energy: -641.015588 where: bonds (distance) C4'-P energy: -106.044 bonds (distance) P-C4' energy: -110.411 flat angles C4'-P-C4' energy: -134.304 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -191.702 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2056.684675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.684675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.803529 (E_RNA) where: Base-Base interactions energy: -1443.892 where: short stacking energy: -589.464 Base-Backbone interact. energy: -1.596 local terms energy: -614.315465 where: bonds (distance) C4'-P energy: -118.591 bonds (distance) P-C4' energy: -115.748 flat angles C4'-P-C4' energy: -120.120 flat angles P-C4'-P energy: -75.219 tors. eta vs tors. theta energy: -184.638 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: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1922.630496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.630496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.063797 (E_RNA) where: Base-Base interactions energy: -1311.061 where: short stacking energy: -559.778 Base-Backbone interact. energy: -0.998 local terms energy: -614.004426 where: bonds (distance) C4'-P energy: -110.684 bonds (distance) P-C4' energy: -106.755 flat angles C4'-P-C4' energy: -140.540 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -171.817 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: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1849.982224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.982224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.007193 (E_RNA) where: Base-Base interactions energy: -1282.985 where: short stacking energy: -541.824 Base-Backbone interact. energy: 1.184 local terms energy: -573.205838 where: bonds (distance) C4'-P energy: -110.189 bonds (distance) P-C4' energy: -97.643 flat angles C4'-P-C4' energy: -117.326 flat angles P-C4'-P energy: -80.594 tors. eta vs tors. theta energy: -167.454 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1707.736739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.736739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.427962 (E_RNA) where: Base-Base interactions energy: -1155.731 where: short stacking energy: -480.924 Base-Backbone interact. energy: 0.046 local terms energy: -554.742896 where: bonds (distance) C4'-P energy: -114.898 bonds (distance) P-C4' energy: -106.221 flat angles C4'-P-C4' energy: -120.088 flat angles P-C4'-P energy: -71.287 tors. eta vs tors. theta energy: -142.249 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1726.718889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.718889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.023827 (E_RNA) where: Base-Base interactions energy: -1169.742 where: short stacking energy: -484.190 Base-Backbone interact. energy: 0.074 local terms energy: -561.355748 where: bonds (distance) C4'-P energy: -93.143 bonds (distance) P-C4' energy: -106.170 flat angles C4'-P-C4' energy: -112.836 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -159.507 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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1566.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.499376 (E_RNA) where: Base-Base interactions energy: -1051.890 where: short stacking energy: -432.558 Base-Backbone interact. energy: -0.926 local terms energy: -518.683426 where: bonds (distance) C4'-P energy: -89.955 bonds (distance) P-C4' energy: -114.764 flat angles C4'-P-C4' energy: -118.504 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -133.728 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1487.353716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.353716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.727519 (E_RNA) where: Base-Base interactions energy: -1040.994 where: short stacking energy: -418.399 Base-Backbone interact. energy: 0.107 local terms energy: -453.840542 where: bonds (distance) C4'-P energy: -82.435 bonds (distance) P-C4' energy: -82.165 flat angles C4'-P-C4' energy: -114.482 flat angles P-C4'-P energy: -62.447 tors. eta vs tors. theta energy: -112.311 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2228.110329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.110329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.947119 (E_RNA) where: Base-Base interactions energy: -1536.283 where: short stacking energy: -656.271 Base-Backbone interact. energy: -2.066 local terms energy: -692.598373 where: bonds (distance) C4'-P energy: -121.342 bonds (distance) P-C4' energy: -119.551 flat angles C4'-P-C4' energy: -144.072 flat angles P-C4'-P energy: -101.831 tors. eta vs tors. theta energy: -205.802 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: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2178.625862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.625862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.418334 (E_RNA) where: Base-Base interactions energy: -1495.997 where: short stacking energy: -616.474 Base-Backbone interact. energy: -2.587 local terms energy: -682.834191 where: bonds (distance) C4'-P energy: -121.213 bonds (distance) P-C4' energy: -111.847 flat angles C4'-P-C4' energy: -142.910 flat angles P-C4'-P energy: -101.196 tors. eta vs tors. theta energy: -205.668 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2080.718319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.718319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.885772 (E_RNA) where: Base-Base interactions energy: -1432.384 where: short stacking energy: -585.725 Base-Backbone interact. energy: -0.756 local terms energy: -656.746041 where: bonds (distance) C4'-P energy: -116.829 bonds (distance) P-C4' energy: -109.084 flat angles C4'-P-C4' energy: -145.928 flat angles P-C4'-P energy: -95.350 tors. eta vs tors. theta energy: -189.556 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2014.061781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.061781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.078191 (E_RNA) where: Base-Base interactions energy: -1395.147 where: short stacking energy: -594.233 Base-Backbone interact. energy: -3.416 local terms energy: -622.514908 where: bonds (distance) C4'-P energy: -113.082 bonds (distance) P-C4' energy: -116.273 flat angles C4'-P-C4' energy: -129.363 flat angles P-C4'-P energy: -78.712 tors. eta vs tors. theta energy: -185.085 Dist. restrs. and SS energy: 7.016 (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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1886.353768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.353768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.420723 (E_RNA) where: Base-Base interactions energy: -1294.012 where: short stacking energy: -542.876 Base-Backbone interact. energy: -2.014 local terms energy: -592.394726 where: bonds (distance) C4'-P energy: -124.085 bonds (distance) P-C4' energy: -111.069 flat angles C4'-P-C4' energy: -124.867 flat angles P-C4'-P energy: -67.627 tors. eta vs tors. theta energy: -164.746 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: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1885.372313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.372313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.044841 (E_RNA) where: Base-Base interactions energy: -1301.889 where: short stacking energy: -549.956 Base-Backbone interact. energy: -2.828 local terms energy: -584.327934 where: bonds (distance) C4'-P energy: -102.633 bonds (distance) P-C4' energy: -96.615 flat angles C4'-P-C4' energy: -131.784 flat angles P-C4'-P energy: -82.542 tors. eta vs tors. theta energy: -170.754 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1785.801304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.801304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.522571 (E_RNA) where: Base-Base interactions energy: -1195.379 where: short stacking energy: -489.981 Base-Backbone interact. energy: -1.375 local terms energy: -591.769286 where: bonds (distance) C4'-P energy: -107.187 bonds (distance) P-C4' energy: -115.576 flat angles C4'-P-C4' energy: -130.952 flat angles P-C4'-P energy: -83.285 tors. eta vs tors. theta energy: -154.768 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1659.270412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.270412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.474945 (E_RNA) where: Base-Base interactions energy: -1123.874 where: short stacking energy: -495.254 Base-Backbone interact. energy: -2.887 local terms energy: -535.713942 where: bonds (distance) C4'-P energy: -93.622 bonds (distance) P-C4' energy: -91.156 flat angles C4'-P-C4' energy: -131.374 flat angles P-C4'-P energy: -80.475 tors. eta vs tors. theta energy: -139.086 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1574.468641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.468641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.826422 (E_RNA) where: Base-Base interactions energy: -1075.211 where: short stacking energy: -440.822 Base-Backbone interact. energy: -3.118 local terms energy: -511.497189 where: bonds (distance) C4'-P energy: -93.679 bonds (distance) P-C4' energy: -117.881 flat angles C4'-P-C4' energy: -116.762 flat angles P-C4'-P energy: -65.511 tors. eta vs tors. theta energy: -117.664 Dist. restrs. and SS energy: 15.358 (S_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: 340 Temperature: 1.350000 Total energy: -1524.459013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.459013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.454934 (E_RNA) where: Base-Base interactions energy: -1041.765 where: short stacking energy: -422.555 Base-Backbone interact. energy: -0.884 local terms energy: -485.805844 where: bonds (distance) C4'-P energy: -103.534 bonds (distance) P-C4' energy: -102.257 flat angles C4'-P-C4' energy: -98.152 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -125.445 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2227.781556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.781556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.813369 (E_RNA) where: Base-Base interactions energy: -1536.903 where: short stacking energy: -653.828 Base-Backbone interact. energy: -0.969 local terms energy: -691.941305 where: bonds (distance) C4'-P energy: -120.020 bonds (distance) P-C4' energy: -119.991 flat angles C4'-P-C4' energy: -150.728 flat angles P-C4'-P energy: -86.407 tors. eta vs tors. theta energy: -214.796 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2177.484442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.484442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.778979 (E_RNA) where: Base-Base interactions energy: -1512.804 where: short stacking energy: -621.621 Base-Backbone interact. energy: -1.596 local terms energy: -667.378216 where: bonds (distance) C4'-P energy: -103.632 bonds (distance) P-C4' energy: -108.148 flat angles C4'-P-C4' energy: -145.637 flat angles P-C4'-P energy: -107.234 tors. eta vs tors. theta energy: -202.727 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2060.219335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.219335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.430483 (E_RNA) where: Base-Base interactions energy: -1431.078 where: short stacking energy: -593.192 Base-Backbone interact. energy: -1.475 local terms energy: -633.877010 where: bonds (distance) C4'-P energy: -104.111 bonds (distance) P-C4' energy: -115.416 flat angles C4'-P-C4' energy: -144.568 flat angles P-C4'-P energy: -83.963 tors. eta vs tors. theta energy: -185.819 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2023.296804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.296804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.020192 (E_RNA) where: Base-Base interactions energy: -1394.836 where: short stacking energy: -566.028 Base-Backbone interact. energy: -1.137 local terms energy: -638.048095 where: bonds (distance) C4'-P energy: -122.593 bonds (distance) P-C4' energy: -122.241 flat angles C4'-P-C4' energy: -133.293 flat angles P-C4'-P energy: -75.596 tors. eta vs tors. theta energy: -184.325 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1896.791520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.791520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.263313 (E_RNA) where: Base-Base interactions energy: -1296.527 where: short stacking energy: -539.830 Base-Backbone interact. energy: -2.551 local terms energy: -600.185001 where: bonds (distance) C4'-P energy: -103.954 bonds (distance) P-C4' energy: -102.390 flat angles C4'-P-C4' energy: -121.220 flat angles P-C4'-P energy: -99.358 tors. eta vs tors. theta energy: -173.263 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1834.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.436997 (E_RNA) where: Base-Base interactions energy: -1283.716 where: short stacking energy: -548.788 Base-Backbone interact. energy: -2.103 local terms energy: -550.617152 where: bonds (distance) C4'-P energy: -90.068 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -117.070 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -167.085 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: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1768.373792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.373792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.879899 (E_RNA) where: Base-Base interactions energy: -1193.446 where: short stacking energy: -509.090 Base-Backbone interact. energy: -0.251 local terms energy: -578.183159 where: bonds (distance) C4'-P energy: -124.159 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -124.189 flat angles P-C4'-P energy: -86.101 tors. eta vs tors. theta energy: -162.866 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1652.557982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.557982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.452967 (E_RNA) where: Base-Base interactions energy: -1120.071 where: short stacking energy: -470.996 Base-Backbone interact. energy: -2.722 local terms energy: -532.659622 where: bonds (distance) C4'-P energy: -96.287 bonds (distance) P-C4' energy: -114.899 flat angles C4'-P-C4' energy: -113.800 flat angles P-C4'-P energy: -67.304 tors. eta vs tors. theta energy: -140.370 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: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1591.115948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.115948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.004580 (E_RNA) where: Base-Base interactions energy: -1109.463 where: short stacking energy: -438.762 Base-Backbone interact. energy: 0.488 local terms energy: -488.029585 where: bonds (distance) C4'-P energy: -82.932 bonds (distance) P-C4' energy: -95.032 flat angles C4'-P-C4' energy: -110.974 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -143.300 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1501.655980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.655980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.800193 (E_RNA) where: Base-Base interactions energy: -1014.502 where: short stacking energy: -420.861 Base-Backbone interact. energy: -0.830 local terms energy: -496.468698 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -103.116 flat angles C4'-P-C4' energy: -125.274 flat angles P-C4'-P energy: -64.166 tors. eta vs tors. theta energy: -112.360 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2250.815926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.815926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.587307 (E_RNA) where: Base-Base interactions energy: -1561.539 where: short stacking energy: -647.222 Base-Backbone interact. energy: -2.403 local terms energy: -690.646174 where: bonds (distance) C4'-P energy: -113.850 bonds (distance) P-C4' energy: -125.575 flat angles C4'-P-C4' energy: -136.912 flat angles P-C4'-P energy: -102.098 tors. eta vs tors. theta energy: -212.212 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: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2173.993781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.993781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.296503 (E_RNA) where: Base-Base interactions energy: -1516.007 where: short stacking energy: -626.701 Base-Backbone interact. energy: -1.844 local terms energy: -658.444682 where: bonds (distance) C4'-P energy: -110.594 bonds (distance) P-C4' energy: -127.802 flat angles C4'-P-C4' energy: -135.939 flat angles P-C4'-P energy: -90.262 tors. eta vs tors. theta energy: -193.848 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: 342 Temperature: 1.000000 Total energy: -2092.354504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.354504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.082610 (E_RNA) where: Base-Base interactions energy: -1449.399 where: short stacking energy: -587.525 Base-Backbone interact. energy: -4.846 local terms energy: -640.837866 where: bonds (distance) C4'-P energy: -93.773 bonds (distance) P-C4' energy: -125.566 flat angles C4'-P-C4' energy: -140.406 flat angles P-C4'-P energy: -100.674 tors. eta vs tors. theta energy: -180.419 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2021.284784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.284784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.156332 (E_RNA) where: Base-Base interactions energy: -1407.282 where: short stacking energy: -556.533 Base-Backbone interact. energy: 2.920 local terms energy: -624.794238 where: bonds (distance) C4'-P energy: -103.864 bonds (distance) P-C4' energy: -115.787 flat angles C4'-P-C4' energy: -126.535 flat angles P-C4'-P energy: -103.907 tors. eta vs tors. theta energy: -174.701 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: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1931.354170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.354170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.247182 (E_RNA) where: Base-Base interactions energy: -1338.880 where: short stacking energy: -577.299 Base-Backbone interact. energy: -1.080 local terms energy: -593.287444 where: bonds (distance) C4'-P energy: -100.919 bonds (distance) P-C4' energy: -99.148 flat angles C4'-P-C4' energy: -126.262 flat angles P-C4'-P energy: -91.694 tors. eta vs tors. theta energy: -175.264 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1871.536439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.536439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.655085 (E_RNA) where: Base-Base interactions energy: -1284.553 where: short stacking energy: -560.174 Base-Backbone interact. energy: -4.245 local terms energy: -584.856515 where: bonds (distance) C4'-P energy: -110.120 bonds (distance) P-C4' energy: -107.327 flat angles C4'-P-C4' energy: -120.098 flat angles P-C4'-P energy: -67.161 tors. eta vs tors. theta energy: -180.150 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1751.652841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.652841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.847146 (E_RNA) where: Base-Base interactions energy: -1185.603 where: short stacking energy: -493.093 Base-Backbone interact. energy: 0.265 local terms energy: -569.508797 where: bonds (distance) C4'-P energy: -112.117 bonds (distance) P-C4' energy: -105.759 flat angles C4'-P-C4' energy: -105.022 flat angles P-C4'-P energy: -76.188 tors. eta vs tors. theta energy: -170.422 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: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1731.872377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.872377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.925351 (E_RNA) where: Base-Base interactions energy: -1185.996 where: short stacking energy: -492.530 Base-Backbone interact. energy: -0.159 local terms energy: -548.769652 where: bonds (distance) C4'-P energy: -111.837 bonds (distance) P-C4' energy: -113.991 flat angles C4'-P-C4' energy: -100.437 flat angles P-C4'-P energy: -72.105 tors. eta vs tors. theta energy: -150.399 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1604.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.728881 (E_RNA) where: Base-Base interactions energy: -1095.854 where: short stacking energy: -446.860 Base-Backbone interact. energy: -4.243 local terms energy: -506.631263 where: bonds (distance) C4'-P energy: -95.598 bonds (distance) P-C4' energy: -102.964 flat angles C4'-P-C4' energy: -109.451 flat angles P-C4'-P energy: -80.504 tors. eta vs tors. theta energy: -118.114 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1452.129400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.129400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.186857 (E_RNA) where: Base-Base interactions energy: -1022.044 where: short stacking energy: -401.693 Base-Backbone interact. energy: -3.236 local terms energy: -433.906369 where: bonds (distance) C4'-P energy: -90.928 bonds (distance) P-C4' energy: -100.964 flat angles C4'-P-C4' energy: -89.149 flat angles P-C4'-P energy: -47.891 tors. eta vs tors. theta energy: -104.975 Dist. restrs. and SS energy: 7.057 (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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2244.823674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.271460 (E_RNA) where: Base-Base interactions energy: -1578.783 where: short stacking energy: -669.572 Base-Backbone interact. energy: -2.057 local terms energy: -665.431358 where: bonds (distance) C4'-P energy: -109.646 bonds (distance) P-C4' energy: -131.126 flat angles C4'-P-C4' energy: -124.238 flat angles P-C4'-P energy: -96.437 tors. eta vs tors. theta energy: -203.986 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2149.802601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.802601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.957291 (E_RNA) where: Base-Base interactions energy: -1493.690 where: short stacking energy: -616.869 Base-Backbone interact. energy: -1.164 local terms energy: -658.104190 where: bonds (distance) C4'-P energy: -109.293 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -139.989 flat angles P-C4'-P energy: -93.221 tors. eta vs tors. theta energy: -197.975 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: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2116.836592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.836592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.956553 (E_RNA) where: Base-Base interactions energy: -1469.478 where: short stacking energy: -591.591 Base-Backbone interact. energy: -2.380 local terms energy: -646.097791 where: bonds (distance) C4'-P energy: -117.428 bonds (distance) P-C4' energy: -125.892 flat angles C4'-P-C4' energy: -131.573 flat angles P-C4'-P energy: -89.800 tors. eta vs tors. theta energy: -181.406 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2025.982972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.982972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.721522 (E_RNA) where: Base-Base interactions energy: -1387.660 where: short stacking energy: -569.046 Base-Backbone interact. energy: -4.126 local terms energy: -639.935568 where: bonds (distance) C4'-P energy: -122.169 bonds (distance) P-C4' energy: -125.575 flat angles C4'-P-C4' energy: -126.268 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -185.930 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1918.694814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.694814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.338835 (E_RNA) where: Base-Base interactions energy: -1286.137 where: short stacking energy: -554.882 Base-Backbone interact. energy: 0.023 local terms energy: -634.225035 where: bonds (distance) C4'-P energy: -120.912 bonds (distance) P-C4' energy: -113.344 flat angles C4'-P-C4' energy: -130.052 flat angles P-C4'-P energy: -90.554 tors. eta vs tors. theta energy: -179.363 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1843.316111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.316111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.277104 (E_RNA) where: Base-Base interactions energy: -1303.315 where: short stacking energy: -546.538 Base-Backbone interact. energy: 1.283 local terms energy: -544.245141 where: bonds (distance) C4'-P energy: -93.803 bonds (distance) P-C4' energy: -90.763 flat angles C4'-P-C4' energy: -125.069 flat angles P-C4'-P energy: -75.849 tors. eta vs tors. theta energy: -158.762 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1774.853710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.853710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.428336 (E_RNA) where: Base-Base interactions energy: -1199.955 where: short stacking energy: -500.206 Base-Backbone interact. energy: 1.099 local terms energy: -578.572384 where: bonds (distance) C4'-P energy: -108.023 bonds (distance) P-C4' energy: -120.410 flat angles C4'-P-C4' energy: -117.051 flat angles P-C4'-P energy: -67.541 tors. eta vs tors. theta energy: -165.547 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1634.183365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.183365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.745150 (E_RNA) where: Base-Base interactions energy: -1110.244 where: short stacking energy: -453.538 Base-Backbone interact. energy: 2.309 local terms energy: -531.810527 where: bonds (distance) C4'-P energy: -109.202 bonds (distance) P-C4' energy: -89.412 flat angles C4'-P-C4' energy: -111.859 flat angles P-C4'-P energy: -73.994 tors. eta vs tors. theta energy: -147.343 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1631.685407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.836712 (E_RNA) where: Base-Base interactions energy: -1122.418 where: short stacking energy: -454.236 Base-Backbone interact. energy: 0.805 local terms energy: -514.223654 where: bonds (distance) C4'-P energy: -96.798 bonds (distance) P-C4' energy: -101.556 flat angles C4'-P-C4' energy: -113.649 flat angles P-C4'-P energy: -62.294 tors. eta vs tors. theta energy: -139.927 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1541.134434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.134434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.477901 (E_RNA) where: Base-Base interactions energy: -1071.319 where: short stacking energy: -449.849 Base-Backbone interact. energy: 1.639 local terms energy: -474.797907 where: bonds (distance) C4'-P energy: -89.338 bonds (distance) P-C4' energy: -85.093 flat angles C4'-P-C4' energy: -116.587 flat angles P-C4'-P energy: -58.183 tors. eta vs tors. theta energy: -125.597 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: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2234.749425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.749425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.542323 (E_RNA) where: Base-Base interactions energy: -1522.945 where: short stacking energy: -622.232 Base-Backbone interact. energy: -1.906 local terms energy: -711.690893 where: bonds (distance) C4'-P energy: -130.774 bonds (distance) P-C4' energy: -137.166 flat angles C4'-P-C4' energy: -139.685 flat angles P-C4'-P energy: -97.473 tors. eta vs tors. theta energy: -206.593 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: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2158.477615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.477615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.938507 (E_RNA) where: Base-Base interactions energy: -1498.216 where: short stacking energy: -629.434 Base-Backbone interact. energy: -2.409 local terms energy: -660.313643 where: bonds (distance) C4'-P energy: -115.215 bonds (distance) P-C4' energy: -112.836 flat angles C4'-P-C4' energy: -152.536 flat angles P-C4'-P energy: -83.197 tors. eta vs tors. theta energy: -196.530 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2105.092713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.092713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.242526 (E_RNA) where: Base-Base interactions energy: -1480.995 where: short stacking energy: -604.678 Base-Backbone interact. energy: -1.709 local terms energy: -628.538151 where: bonds (distance) C4'-P energy: -94.476 bonds (distance) P-C4' energy: -119.158 flat angles C4'-P-C4' energy: -134.724 flat angles P-C4'-P energy: -97.861 tors. eta vs tors. theta energy: -182.319 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2020.291803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.291803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.683298 (E_RNA) where: Base-Base interactions energy: -1423.952 where: short stacking energy: -607.816 Base-Backbone interact. energy: -1.760 local terms energy: -596.971217 where: bonds (distance) C4'-P energy: -99.705 bonds (distance) P-C4' energy: -93.411 flat angles C4'-P-C4' energy: -138.040 flat angles P-C4'-P energy: -79.597 tors. eta vs tors. theta energy: -186.219 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: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1924.154264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.154264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.794581 (E_RNA) where: Base-Base interactions energy: -1300.260 where: short stacking energy: -545.460 Base-Backbone interact. energy: -3.283 local terms energy: -622.251265 where: bonds (distance) C4'-P energy: -112.145 bonds (distance) P-C4' energy: -123.721 flat angles C4'-P-C4' energy: -122.111 flat angles P-C4'-P energy: -84.840 tors. eta vs tors. theta energy: -179.434 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1838.797776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.797776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.821194 (E_RNA) where: Base-Base interactions energy: -1275.197 where: short stacking energy: -529.052 Base-Backbone interact. energy: -4.207 local terms energy: -561.417009 where: bonds (distance) C4'-P energy: -96.042 bonds (distance) P-C4' energy: -101.883 flat angles C4'-P-C4' energy: -128.117 flat angles P-C4'-P energy: -78.347 tors. eta vs tors. theta energy: -157.028 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1728.900664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.900664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.139582 (E_RNA) where: Base-Base interactions energy: -1196.166 where: short stacking energy: -488.182 Base-Backbone interact. energy: 1.852 local terms energy: -537.825787 where: bonds (distance) C4'-P energy: -103.438 bonds (distance) P-C4' energy: -98.014 flat angles C4'-P-C4' energy: -120.049 flat angles P-C4'-P energy: -66.495 tors. eta vs tors. theta energy: -149.830 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1705.323333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.323333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.028340 (E_RNA) where: Base-Base interactions energy: -1142.807 where: short stacking energy: -468.028 Base-Backbone interact. energy: -1.601 local terms energy: -563.621025 where: bonds (distance) C4'-P energy: -101.527 bonds (distance) P-C4' energy: -114.052 flat angles C4'-P-C4' energy: -115.858 flat angles P-C4'-P energy: -77.889 tors. eta vs tors. theta energy: -154.295 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: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1593.215644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.215644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.254027 (E_RNA) where: Base-Base interactions energy: -1099.857 where: short stacking energy: -459.461 Base-Backbone interact. energy: -1.253 local terms energy: -496.144145 where: bonds (distance) C4'-P energy: -85.867 bonds (distance) P-C4' energy: -97.514 flat angles C4'-P-C4' energy: -109.903 flat angles P-C4'-P energy: -79.745 tors. eta vs tors. theta energy: -123.115 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1559.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.256740 (E_RNA) where: Base-Base interactions energy: -1068.540 where: short stacking energy: -441.766 Base-Backbone interact. energy: 1.661 local terms energy: -498.377830 where: bonds (distance) C4'-P energy: -95.676 bonds (distance) P-C4' energy: -104.738 flat angles C4'-P-C4' energy: -110.576 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -132.289 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2230.586296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.586296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.185263 (E_RNA) where: Base-Base interactions energy: -1560.525 where: short stacking energy: -641.029 Base-Backbone interact. energy: -0.071 local terms energy: -671.588696 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -117.438 flat angles C4'-P-C4' energy: -134.400 flat angles P-C4'-P energy: -101.373 tors. eta vs tors. theta energy: -204.912 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2160.293879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.293879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.509493 (E_RNA) where: Base-Base interactions energy: -1483.126 where: short stacking energy: -640.565 Base-Backbone interact. energy: -1.974 local terms energy: -677.408741 where: bonds (distance) C4'-P energy: -121.433 bonds (distance) P-C4' energy: -115.417 flat angles C4'-P-C4' energy: -136.248 flat angles P-C4'-P energy: -104.341 tors. eta vs tors. theta energy: -199.969 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2086.488140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.488140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.062529 (E_RNA) where: Base-Base interactions energy: -1458.765 where: short stacking energy: -585.319 Base-Backbone interact. energy: -0.704 local terms energy: -629.593297 where: bonds (distance) C4'-P energy: -113.028 bonds (distance) P-C4' energy: -102.806 flat angles C4'-P-C4' energy: -132.766 flat angles P-C4'-P energy: -88.006 tors. eta vs tors. theta energy: -192.987 Dist. restrs. and SS energy: 2.574 (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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2002.059560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.059560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.787955 (E_RNA) where: Base-Base interactions energy: -1391.156 where: short stacking energy: -583.604 Base-Backbone interact. energy: -2.338 local terms energy: -611.294052 where: bonds (distance) C4'-P energy: -98.963 bonds (distance) P-C4' energy: -114.329 flat angles C4'-P-C4' energy: -134.549 flat angles P-C4'-P energy: -87.073 tors. eta vs tors. theta energy: -176.380 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1915.462295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.462295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.229057 (E_RNA) where: Base-Base interactions energy: -1311.446 where: short stacking energy: -568.092 Base-Backbone interact. energy: -0.480 local terms energy: -607.302474 where: bonds (distance) C4'-P energy: -110.494 bonds (distance) P-C4' energy: -111.683 flat angles C4'-P-C4' energy: -128.531 flat angles P-C4'-P energy: -81.460 tors. eta vs tors. theta energy: -175.134 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1833.783809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.783809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.265460 (E_RNA) where: Base-Base interactions energy: -1264.953 where: short stacking energy: -515.916 Base-Backbone interact. energy: -1.743 local terms energy: -568.569754 where: bonds (distance) C4'-P energy: -99.646 bonds (distance) P-C4' energy: -108.918 flat angles C4'-P-C4' energy: -117.893 flat angles P-C4'-P energy: -84.394 tors. eta vs tors. theta energy: -157.719 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1728.287695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.287695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.883403 (E_RNA) where: Base-Base interactions energy: -1167.689 where: short stacking energy: -490.646 Base-Backbone interact. energy: -1.665 local terms energy: -561.529673 where: bonds (distance) C4'-P energy: -103.714 bonds (distance) P-C4' energy: -93.279 flat angles C4'-P-C4' energy: -140.883 flat angles P-C4'-P energy: -71.788 tors. eta vs tors. theta energy: -151.866 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: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1674.378235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.378235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.784869 (E_RNA) where: Base-Base interactions energy: -1160.058 where: short stacking energy: -467.015 Base-Backbone interact. energy: 4.122 local terms energy: -520.848276 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -110.024 flat angles C4'-P-C4' energy: -115.777 flat angles P-C4'-P energy: -65.865 tors. eta vs tors. theta energy: -136.969 Dist. restrs. and SS energy: 2.407 (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: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1627.174826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.174826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.985202 (E_RNA) where: Base-Base interactions energy: -1126.751 where: short stacking energy: -463.953 Base-Backbone interact. energy: 0.200 local terms energy: -504.434397 where: bonds (distance) C4'-P energy: -81.052 bonds (distance) P-C4' energy: -94.365 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -75.911 tors. eta vs tors. theta energy: -143.408 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1530.547104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.547104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.657509 (E_RNA) where: Base-Base interactions energy: -1065.067 where: short stacking energy: -432.858 Base-Backbone interact. energy: 0.479 local terms energy: -475.069642 where: bonds (distance) C4'-P energy: -101.175 bonds (distance) P-C4' energy: -88.903 flat angles C4'-P-C4' energy: -91.142 flat angles P-C4'-P energy: -63.724 tors. eta vs tors. theta energy: -130.126 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2219.265372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.265372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.167779 (E_RNA) where: Base-Base interactions energy: -1547.160 where: short stacking energy: -636.080 Base-Backbone interact. energy: -1.552 local terms energy: -672.456219 where: bonds (distance) C4'-P energy: -129.997 bonds (distance) P-C4' energy: -108.375 flat angles C4'-P-C4' energy: -145.404 flat angles P-C4'-P energy: -87.532 tors. eta vs tors. theta energy: -201.148 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2148.621407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.621407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.347363 (E_RNA) where: Base-Base interactions energy: -1463.822 where: short stacking energy: -623.062 Base-Backbone interact. energy: -2.763 local terms energy: -684.762149 where: bonds (distance) C4'-P energy: -113.597 bonds (distance) P-C4' energy: -121.787 flat angles C4'-P-C4' energy: -146.288 flat angles P-C4'-P energy: -103.276 tors. eta vs tors. theta energy: -199.815 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2094.320298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.320298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.351839 (E_RNA) where: Base-Base interactions energy: -1438.475 where: short stacking energy: -596.547 Base-Backbone interact. energy: 0.123 local terms energy: -660.000120 where: bonds (distance) C4'-P energy: -118.473 bonds (distance) P-C4' energy: -120.922 flat angles C4'-P-C4' energy: -132.522 flat angles P-C4'-P energy: -96.984 tors. eta vs tors. theta energy: -191.099 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2033.532299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.532299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.677895 (E_RNA) where: Base-Base interactions energy: -1416.773 where: short stacking energy: -592.214 Base-Backbone interact. energy: 5.849 local terms energy: -624.753773 where: bonds (distance) C4'-P energy: -91.448 bonds (distance) P-C4' energy: -113.614 flat angles C4'-P-C4' energy: -133.479 flat angles P-C4'-P energy: -93.919 tors. eta vs tors. theta energy: -192.294 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1893.878076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.878076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.696991 (E_RNA) where: Base-Base interactions energy: -1320.725 where: short stacking energy: -531.045 Base-Backbone interact. energy: -0.548 local terms energy: -574.424331 where: bonds (distance) C4'-P energy: -103.638 bonds (distance) P-C4' energy: -106.703 flat angles C4'-P-C4' energy: -120.569 flat angles P-C4'-P energy: -84.240 tors. eta vs tors. theta energy: -159.274 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: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1838.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.629709 (E_RNA) where: Base-Base interactions energy: -1240.049 where: short stacking energy: -504.959 Base-Backbone interact. energy: -0.606 local terms energy: -600.975253 where: bonds (distance) C4'-P energy: -114.466 bonds (distance) P-C4' energy: -117.866 flat angles C4'-P-C4' energy: -126.093 flat angles P-C4'-P energy: -78.353 tors. eta vs tors. theta energy: -164.196 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1737.199139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.199139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.604889 (E_RNA) where: Base-Base interactions energy: -1194.005 where: short stacking energy: -505.777 Base-Backbone interact. energy: 0.623 local terms energy: -550.223498 where: bonds (distance) C4'-P energy: -102.084 bonds (distance) P-C4' energy: -95.709 flat angles C4'-P-C4' energy: -120.645 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -157.500 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1665.745857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.745857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.996433 (E_RNA) where: Base-Base interactions energy: -1160.404 where: short stacking energy: -481.981 Base-Backbone interact. energy: -2.179 local terms energy: -506.414111 where: bonds (distance) C4'-P energy: -91.538 bonds (distance) P-C4' energy: -99.616 flat angles C4'-P-C4' energy: -114.927 flat angles P-C4'-P energy: -67.580 tors. eta vs tors. theta energy: -132.752 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1570.646303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.646303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.365070 (E_RNA) where: Base-Base interactions energy: -1074.617 where: short stacking energy: -452.083 Base-Backbone interact. energy: -2.222 local terms energy: -497.526265 where: bonds (distance) C4'-P energy: -88.976 bonds (distance) P-C4' energy: -92.993 flat angles C4'-P-C4' energy: -110.447 flat angles P-C4'-P energy: -64.192 tors. eta vs tors. theta energy: -140.918 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: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1514.257872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.257872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.353643 (E_RNA) where: Base-Base interactions energy: -1034.378 where: short stacking energy: -431.227 Base-Backbone interact. energy: 3.231 local terms energy: -486.206373 where: bonds (distance) C4'-P energy: -90.602 bonds (distance) P-C4' energy: -99.487 flat angles C4'-P-C4' energy: -110.471 flat angles P-C4'-P energy: -66.478 tors. eta vs tors. theta energy: -119.168 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: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2252.866562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.866562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.969387 (E_RNA) where: Base-Base interactions energy: -1561.136 where: short stacking energy: -629.511 Base-Backbone interact. energy: -1.157 local terms energy: -691.675823 where: bonds (distance) C4'-P energy: -107.320 bonds (distance) P-C4' energy: -135.393 flat angles C4'-P-C4' energy: -142.670 flat angles P-C4'-P energy: -104.612 tors. eta vs tors. theta energy: -201.680 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2177.874417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.874417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.201823 (E_RNA) where: Base-Base interactions energy: -1479.404 where: short stacking energy: -630.091 Base-Backbone interact. energy: -4.272 local terms energy: -696.526181 where: bonds (distance) C4'-P energy: -115.738 bonds (distance) P-C4' energy: -117.579 flat angles C4'-P-C4' energy: -143.264 flat angles P-C4'-P energy: -105.194 tors. eta vs tors. theta energy: -214.751 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2078.502499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.502499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.345982 (E_RNA) where: Base-Base interactions energy: -1423.445 where: short stacking energy: -599.340 Base-Backbone interact. energy: -2.394 local terms energy: -654.506445 where: bonds (distance) C4'-P energy: -108.736 bonds (distance) P-C4' energy: -113.996 flat angles C4'-P-C4' energy: -145.580 flat angles P-C4'-P energy: -99.049 tors. eta vs tors. theta energy: -187.145 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2031.049877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.049877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.078199 (E_RNA) where: Base-Base interactions energy: -1404.245 where: short stacking energy: -576.973 Base-Backbone interact. energy: 1.824 local terms energy: -630.657573 where: bonds (distance) C4'-P energy: -103.848 bonds (distance) P-C4' energy: -112.316 flat angles C4'-P-C4' energy: -136.759 flat angles P-C4'-P energy: -89.871 tors. eta vs tors. theta energy: -187.863 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1886.891563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.891563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.494528 (E_RNA) where: Base-Base interactions energy: -1278.482 where: short stacking energy: -531.693 Base-Backbone interact. energy: 1.192 local terms energy: -611.204886 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -119.475 flat angles C4'-P-C4' energy: -124.466 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -156.474 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1799.730604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.730604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.447332 (E_RNA) where: Base-Base interactions energy: -1252.251 where: short stacking energy: -560.617 Base-Backbone interact. energy: -1.053 local terms energy: -550.142960 where: bonds (distance) C4'-P energy: -99.202 bonds (distance) P-C4' energy: -101.775 flat angles C4'-P-C4' energy: -117.315 flat angles P-C4'-P energy: -75.939 tors. eta vs tors. theta energy: -155.911 Dist. restrs. and SS energy: 3.717 (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: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1769.954630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.954630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.033581 (E_RNA) where: Base-Base interactions energy: -1230.005 where: short stacking energy: -526.803 Base-Backbone interact. energy: -1.912 local terms energy: -543.116408 where: bonds (distance) C4'-P energy: -94.439 bonds (distance) P-C4' energy: -112.049 flat angles C4'-P-C4' energy: -106.649 flat angles P-C4'-P energy: -79.490 tors. eta vs tors. theta energy: -150.489 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: 347 Temperature: 1.250000 Total energy: -1643.108292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.108292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.722032 (E_RNA) where: Base-Base interactions energy: -1134.266 where: short stacking energy: -472.902 Base-Backbone interact. energy: -2.347 local terms energy: -511.109728 where: bonds (distance) C4'-P energy: -94.659 bonds (distance) P-C4' energy: -105.164 flat angles C4'-P-C4' energy: -105.571 flat angles P-C4'-P energy: -65.532 tors. eta vs tors. theta energy: -140.183 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: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1574.628227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.628227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.330088 (E_RNA) where: Base-Base interactions energy: -1092.317 where: short stacking energy: -439.012 Base-Backbone interact. energy: -1.023 local terms energy: -484.990060 where: bonds (distance) C4'-P energy: -93.416 bonds (distance) P-C4' energy: -92.059 flat angles C4'-P-C4' energy: -88.043 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -129.752 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1524.202899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.948877 (E_RNA) where: Base-Base interactions energy: -1075.866 where: short stacking energy: -416.008 Base-Backbone interact. energy: 1.010 local terms energy: -453.093037 where: bonds (distance) C4'-P energy: -83.638 bonds (distance) P-C4' energy: -89.246 flat angles C4'-P-C4' energy: -100.557 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -123.898 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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2242.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.846812 (E_RNA) where: Base-Base interactions energy: -1525.083 where: short stacking energy: -655.981 Base-Backbone interact. energy: 0.747 local terms energy: -720.510779 where: bonds (distance) C4'-P energy: -121.546 bonds (distance) P-C4' energy: -139.564 flat angles C4'-P-C4' energy: -150.047 flat angles P-C4'-P energy: -102.818 tors. eta vs tors. theta energy: -206.536 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2195.683191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.683191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.234526 (E_RNA) where: Base-Base interactions energy: -1510.529 where: short stacking energy: -667.942 Base-Backbone interact. energy: -3.676 local terms energy: -684.030209 where: bonds (distance) C4'-P energy: -110.386 bonds (distance) P-C4' energy: -127.851 flat angles C4'-P-C4' energy: -138.733 flat angles P-C4'-P energy: -98.839 tors. eta vs tors. theta energy: -208.221 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2128.707534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.707534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.963849 (E_RNA) where: Base-Base interactions energy: -1470.634 where: short stacking energy: -632.140 Base-Backbone interact. energy: -3.112 local terms energy: -657.217753 where: bonds (distance) C4'-P energy: -114.424 bonds (distance) P-C4' energy: -119.496 flat angles C4'-P-C4' energy: -136.900 flat angles P-C4'-P energy: -87.363 tors. eta vs tors. theta energy: -199.035 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: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2038.483008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.483008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.001464 (E_RNA) where: Base-Base interactions energy: -1378.888 where: short stacking energy: -578.534 Base-Backbone interact. energy: -0.698 local terms energy: -661.415282 where: bonds (distance) C4'-P energy: -114.528 bonds (distance) P-C4' energy: -125.770 flat angles C4'-P-C4' energy: -145.222 flat angles P-C4'-P energy: -85.375 tors. eta vs tors. theta energy: -190.520 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1948.936850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.936850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.034396 (E_RNA) where: Base-Base interactions energy: -1354.017 where: short stacking energy: -528.989 Base-Backbone interact. energy: -1.010 local terms energy: -597.007323 where: bonds (distance) C4'-P energy: -101.176 bonds (distance) P-C4' energy: -116.518 flat angles C4'-P-C4' energy: -128.873 flat angles P-C4'-P energy: -72.899 tors. eta vs tors. theta energy: -177.541 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1759.520748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.520748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.437481 (E_RNA) where: Base-Base interactions energy: -1186.025 where: short stacking energy: -520.019 Base-Backbone interact. energy: -2.261 local terms energy: -580.151843 where: bonds (distance) C4'-P energy: -105.401 bonds (distance) P-C4' energy: -113.911 flat angles C4'-P-C4' energy: -118.915 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -156.481 Dist. restrs. and SS energy: 8.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1760.973497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.973497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.408643 (E_RNA) where: Base-Base interactions energy: -1218.183 where: short stacking energy: -489.800 Base-Backbone interact. energy: -0.602 local terms energy: -544.624258 where: bonds (distance) C4'-P energy: -91.874 bonds (distance) P-C4' energy: -102.244 flat angles C4'-P-C4' energy: -119.771 flat angles P-C4'-P energy: -70.285 tors. eta vs tors. theta energy: -160.450 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1683.549514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.549514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.082990 (E_RNA) where: Base-Base interactions energy: -1150.864 where: short stacking energy: -478.901 Base-Backbone interact. energy: 0.097 local terms energy: -536.316002 where: bonds (distance) C4'-P energy: -87.937 bonds (distance) P-C4' energy: -100.562 flat angles C4'-P-C4' energy: -128.634 flat angles P-C4'-P energy: -73.065 tors. eta vs tors. theta energy: -146.118 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1581.210840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.210840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.869937 (E_RNA) where: Base-Base interactions energy: -1086.300 where: short stacking energy: -434.698 Base-Backbone interact. energy: -0.244 local terms energy: -498.326201 where: bonds (distance) C4'-P energy: -103.076 bonds (distance) P-C4' energy: -90.740 flat angles C4'-P-C4' energy: -98.854 flat angles P-C4'-P energy: -71.360 tors. eta vs tors. theta energy: -134.296 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1519.568396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.568396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.693764 (E_RNA) where: Base-Base interactions energy: -1045.501 where: short stacking energy: -446.953 Base-Backbone interact. energy: -1.131 local terms energy: -478.061694 where: bonds (distance) C4'-P energy: -103.846 bonds (distance) P-C4' energy: -82.451 flat angles C4'-P-C4' energy: -113.678 flat angles P-C4'-P energy: -63.675 tors. eta vs tors. theta energy: -114.411 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2257.430952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.430952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.276759 (E_RNA) where: Base-Base interactions energy: -1564.898 where: short stacking energy: -647.785 Base-Backbone interact. energy: 0.734 local terms energy: -696.112642 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -122.510 flat angles C4'-P-C4' energy: -149.260 flat angles P-C4'-P energy: -93.748 tors. eta vs tors. theta energy: -200.904 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: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2166.587698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.587698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.189239 (E_RNA) where: Base-Base interactions energy: -1489.893 where: short stacking energy: -629.217 Base-Backbone interact. energy: -3.699 local terms energy: -676.597240 where: bonds (distance) C4'-P energy: -127.979 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -141.820 flat angles P-C4'-P energy: -88.793 tors. eta vs tors. theta energy: -204.824 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2114.915169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.915169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.127836 (E_RNA) where: Base-Base interactions energy: -1475.061 where: short stacking energy: -637.916 Base-Backbone interact. energy: -0.826 local terms energy: -643.240586 where: bonds (distance) C4'-P energy: -103.687 bonds (distance) P-C4' energy: -101.602 flat angles C4'-P-C4' energy: -143.534 flat angles P-C4'-P energy: -87.962 tors. eta vs tors. theta energy: -206.455 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2012.503615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.503615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.073633 (E_RNA) where: Base-Base interactions energy: -1364.233 where: short stacking energy: -559.664 Base-Backbone interact. energy: -3.497 local terms energy: -647.343990 where: bonds (distance) C4'-P energy: -118.249 bonds (distance) P-C4' energy: -118.707 flat angles C4'-P-C4' energy: -132.031 flat angles P-C4'-P energy: -100.206 tors. eta vs tors. theta energy: -178.151 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2001.366998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.366998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.178592 (E_RNA) where: Base-Base interactions energy: -1375.141 where: short stacking energy: -561.220 Base-Backbone interact. energy: -2.708 local terms energy: -625.329593 where: bonds (distance) C4'-P energy: -108.298 bonds (distance) P-C4' energy: -117.931 flat angles C4'-P-C4' energy: -126.667 flat angles P-C4'-P energy: -80.385 tors. eta vs tors. theta energy: -192.049 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1776.744770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.214381 (E_RNA) where: Base-Base interactions energy: -1239.118 where: short stacking energy: -515.266 Base-Backbone interact. energy: 2.992 local terms energy: -547.088500 where: bonds (distance) C4'-P energy: -97.966 bonds (distance) P-C4' energy: -98.357 flat angles C4'-P-C4' energy: -115.031 flat angles P-C4'-P energy: -78.269 tors. eta vs tors. theta energy: -157.467 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1739.146378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.146378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.889795 (E_RNA) where: Base-Base interactions energy: -1211.455 where: short stacking energy: -502.245 Base-Backbone interact. energy: 3.296 local terms energy: -533.730954 where: bonds (distance) C4'-P energy: -118.623 bonds (distance) P-C4' energy: -95.957 flat angles C4'-P-C4' energy: -114.042 flat angles P-C4'-P energy: -72.879 tors. eta vs tors. theta energy: -132.230 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1722.327910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.327910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.324394 (E_RNA) where: Base-Base interactions energy: -1191.989 where: short stacking energy: -524.467 Base-Backbone interact. energy: 0.491 local terms energy: -534.826975 where: bonds (distance) C4'-P energy: -92.654 bonds (distance) P-C4' energy: -112.900 flat angles C4'-P-C4' energy: -109.142 flat angles P-C4'-P energy: -71.416 tors. eta vs tors. theta energy: -148.715 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1556.967711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.967711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.159222 (E_RNA) where: Base-Base interactions energy: -1050.631 where: short stacking energy: -450.896 Base-Backbone interact. energy: -2.386 local terms energy: -512.142069 where: bonds (distance) C4'-P energy: -109.428 bonds (distance) P-C4' energy: -104.353 flat angles C4'-P-C4' energy: -108.819 flat angles P-C4'-P energy: -59.009 tors. eta vs tors. theta energy: -130.534 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1464.016291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.016291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.344144 (E_RNA) where: Base-Base interactions energy: -1007.899 where: short stacking energy: -396.696 Base-Backbone interact. energy: 0.284 local terms energy: -459.729300 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -97.849 flat angles C4'-P-C4' energy: -111.104 flat angles P-C4'-P energy: -76.055 tors. eta vs tors. theta energy: -98.773 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: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2253.253786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.253786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.448027 (E_RNA) where: Base-Base interactions energy: -1569.412 where: short stacking energy: -653.578 Base-Backbone interact. energy: -1.445 local terms energy: -684.590691 where: bonds (distance) C4'-P energy: -110.392 bonds (distance) P-C4' energy: -130.217 flat angles C4'-P-C4' energy: -146.338 flat angles P-C4'-P energy: -100.903 tors. eta vs tors. theta energy: -196.740 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2163.093760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.093760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.844770 (E_RNA) where: Base-Base interactions energy: -1471.042 where: short stacking energy: -630.463 Base-Backbone interact. energy: -0.491 local terms energy: -693.312533 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -133.484 flat angles C4'-P-C4' energy: -138.827 flat angles P-C4'-P energy: -105.547 tors. eta vs tors. theta energy: -198.662 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2115.656235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.656235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.323286 (E_RNA) where: Base-Base interactions energy: -1438.594 where: short stacking energy: -615.548 Base-Backbone interact. energy: -1.110 local terms energy: -678.619049 where: bonds (distance) C4'-P energy: -113.938 bonds (distance) P-C4' energy: -129.258 flat angles C4'-P-C4' energy: -141.600 flat angles P-C4'-P energy: -97.471 tors. eta vs tors. theta energy: -196.353 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1993.752871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.752871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.500921 (E_RNA) where: Base-Base interactions energy: -1385.469 where: short stacking energy: -575.992 Base-Backbone interact. energy: 0.494 local terms energy: -613.526076 where: bonds (distance) C4'-P energy: -106.550 bonds (distance) P-C4' energy: -119.467 flat angles C4'-P-C4' energy: -133.443 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -180.599 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1950.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.826111 (E_RNA) where: Base-Base interactions energy: -1343.314 where: short stacking energy: -552.386 Base-Backbone interact. energy: -1.993 local terms energy: -607.519725 where: bonds (distance) C4'-P energy: -105.697 bonds (distance) P-C4' energy: -109.780 flat angles C4'-P-C4' energy: -121.777 flat angles P-C4'-P energy: -86.361 tors. eta vs tors. theta energy: -183.905 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: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1803.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.373189 (E_RNA) where: Base-Base interactions energy: -1239.004 where: short stacking energy: -527.391 Base-Backbone interact. energy: 1.247 local terms energy: -574.616184 where: bonds (distance) C4'-P energy: -102.689 bonds (distance) P-C4' energy: -116.939 flat angles C4'-P-C4' energy: -115.458 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -159.598 Dist. restrs. and SS energy: 9.149 (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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1782.799870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.799870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.418504 (E_RNA) where: Base-Base interactions energy: -1221.661 where: short stacking energy: -501.745 Base-Backbone interact. energy: -0.434 local terms energy: -563.323351 where: bonds (distance) C4'-P energy: -106.359 bonds (distance) P-C4' energy: -124.188 flat angles C4'-P-C4' energy: -118.303 flat angles P-C4'-P energy: -60.366 tors. eta vs tors. theta energy: -154.108 Dist. restrs. and SS energy: 2.619 (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: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1696.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.536170 (E_RNA) where: Base-Base interactions energy: -1177.598 where: short stacking energy: -487.597 Base-Backbone interact. energy: -1.483 local terms energy: -522.455405 where: bonds (distance) C4'-P energy: -78.102 bonds (distance) P-C4' energy: -83.807 flat angles C4'-P-C4' energy: -123.963 flat angles P-C4'-P energy: -79.725 tors. eta vs tors. theta energy: -156.859 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1647.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.985858 (E_RNA) where: Base-Base interactions energy: -1138.176 where: short stacking energy: -464.125 Base-Backbone interact. energy: 2.109 local terms energy: -517.919049 where: bonds (distance) C4'-P energy: -94.706 bonds (distance) P-C4' energy: -109.033 flat angles C4'-P-C4' energy: -118.931 flat angles P-C4'-P energy: -59.163 tors. eta vs tors. theta energy: -136.087 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1499.656933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.656933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.995006 (E_RNA) where: Base-Base interactions energy: -1017.622 where: short stacking energy: -415.916 Base-Backbone interact. energy: 0.675 local terms energy: -485.047885 where: bonds (distance) C4'-P energy: -92.111 bonds (distance) P-C4' energy: -95.242 flat angles C4'-P-C4' energy: -116.808 flat angles P-C4'-P energy: -60.507 tors. eta vs tors. theta energy: -120.379 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: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2237.249959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.249959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.178007 (E_RNA) where: Base-Base interactions energy: -1559.064 where: short stacking energy: -634.754 Base-Backbone interact. energy: -3.115 local terms energy: -677.999143 where: bonds (distance) C4'-P energy: -113.803 bonds (distance) P-C4' energy: -122.717 flat angles C4'-P-C4' energy: -139.739 flat angles P-C4'-P energy: -103.760 tors. eta vs tors. theta energy: -197.979 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2172.440764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.440764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.846703 (E_RNA) where: Base-Base interactions energy: -1508.600 where: short stacking energy: -629.853 Base-Backbone interact. energy: -1.662 local terms energy: -664.585094 where: bonds (distance) C4'-P energy: -125.368 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -142.983 flat angles P-C4'-P energy: -81.332 tors. eta vs tors. theta energy: -200.522 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2050.503273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.503273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.163718 (E_RNA) where: Base-Base interactions energy: -1421.438 where: short stacking energy: -597.540 Base-Backbone interact. energy: 0.387 local terms energy: -631.112116 where: bonds (distance) C4'-P energy: -111.530 bonds (distance) P-C4' energy: -120.192 flat angles C4'-P-C4' energy: -118.319 flat angles P-C4'-P energy: -85.822 tors. eta vs tors. theta energy: -195.249 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: 4, replica: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2001.374387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.374387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.687378 (E_RNA) where: Base-Base interactions energy: -1383.199 where: short stacking energy: -584.136 Base-Backbone interact. energy: -2.691 local terms energy: -620.797055 where: bonds (distance) C4'-P energy: -113.477 bonds (distance) P-C4' energy: -120.350 flat angles C4'-P-C4' energy: -133.001 flat angles P-C4'-P energy: -78.726 tors. eta vs tors. theta energy: -175.242 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1949.731342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.731342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.183551 (E_RNA) where: Base-Base interactions energy: -1353.105 where: short stacking energy: -549.399 Base-Backbone interact. energy: 0.360 local terms energy: -599.438839 where: bonds (distance) C4'-P energy: -98.612 bonds (distance) P-C4' energy: -136.002 flat angles C4'-P-C4' energy: -127.296 flat angles P-C4'-P energy: -71.509 tors. eta vs tors. theta energy: -166.020 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1801.211433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.211433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.197428 (E_RNA) where: Base-Base interactions energy: -1242.826 where: short stacking energy: -520.568 Base-Backbone interact. energy: -1.264 local terms energy: -563.106811 where: bonds (distance) C4'-P energy: -88.374 bonds (distance) P-C4' energy: -104.409 flat angles C4'-P-C4' energy: -127.440 flat angles P-C4'-P energy: -69.256 tors. eta vs tors. theta energy: -173.628 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1726.040846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.040846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.139795 (E_RNA) where: Base-Base interactions energy: -1194.185 where: short stacking energy: -495.816 Base-Backbone interact. energy: 0.147 local terms energy: -536.102321 where: bonds (distance) C4'-P energy: -103.898 bonds (distance) P-C4' energy: -89.302 flat angles C4'-P-C4' energy: -113.272 flat angles P-C4'-P energy: -70.545 tors. eta vs tors. theta energy: -159.085 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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1656.859184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.859184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.061389 (E_RNA) where: Base-Base interactions energy: -1114.306 where: short stacking energy: -464.880 Base-Backbone interact. energy: -1.810 local terms energy: -542.945184 where: bonds (distance) C4'-P energy: -99.098 bonds (distance) P-C4' energy: -107.207 flat angles C4'-P-C4' energy: -129.846 flat angles P-C4'-P energy: -61.393 tors. eta vs tors. theta energy: -145.402 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1615.533491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.533491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.773364 (E_RNA) where: Base-Base interactions energy: -1118.919 where: short stacking energy: -468.153 Base-Backbone interact. energy: -1.364 local terms energy: -500.490856 where: bonds (distance) C4'-P energy: -99.468 bonds (distance) P-C4' energy: -90.390 flat angles C4'-P-C4' energy: -105.809 flat angles P-C4'-P energy: -58.297 tors. eta vs tors. theta energy: -146.527 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1490.960466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.960466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.518767 (E_RNA) where: Base-Base interactions energy: -1021.763 where: short stacking energy: -396.640 Base-Backbone interact. energy: -1.816 local terms energy: -470.939887 where: bonds (distance) C4'-P energy: -73.865 bonds (distance) P-C4' energy: -96.249 flat angles C4'-P-C4' energy: -104.770 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -120.940 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2256.053326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.053326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.404958 (E_RNA) where: Base-Base interactions energy: -1572.233 where: short stacking energy: -665.750 Base-Backbone interact. energy: -2.165 local terms energy: -685.006585 where: bonds (distance) C4'-P energy: -114.305 bonds (distance) P-C4' energy: -116.531 flat angles C4'-P-C4' energy: -158.888 flat angles P-C4'-P energy: -89.681 tors. eta vs tors. theta energy: -205.601 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: 2, replica: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2187.243906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.243906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.585984 (E_RNA) where: Base-Base interactions energy: -1509.550 where: short stacking energy: -649.416 Base-Backbone interact. energy: 2.150 local terms energy: -681.185941 where: bonds (distance) C4'-P energy: -110.382 bonds (distance) P-C4' energy: -123.841 flat angles C4'-P-C4' energy: -140.480 flat angles P-C4'-P energy: -99.909 tors. eta vs tors. theta energy: -206.574 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2077.355630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.355630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.492037 (E_RNA) where: Base-Base interactions energy: -1430.733 where: short stacking energy: -563.835 Base-Backbone interact. energy: -1.392 local terms energy: -648.367226 where: bonds (distance) C4'-P energy: -102.931 bonds (distance) P-C4' energy: -126.149 flat angles C4'-P-C4' energy: -136.884 flat angles P-C4'-P energy: -89.794 tors. eta vs tors. theta energy: -192.609 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2002.191218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.191218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.235150 (E_RNA) where: Base-Base interactions energy: -1351.348 where: short stacking energy: -573.504 Base-Backbone interact. energy: -3.883 local terms energy: -653.004051 where: bonds (distance) C4'-P energy: -117.065 bonds (distance) P-C4' energy: -115.640 flat angles C4'-P-C4' energy: -138.171 flat angles P-C4'-P energy: -94.548 tors. eta vs tors. theta energy: -187.579 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1950.922249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.922249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.498872 (E_RNA) where: Base-Base interactions energy: -1344.769 where: short stacking energy: -580.082 Base-Backbone interact. energy: 0.262 local terms energy: -609.992255 where: bonds (distance) C4'-P energy: -120.742 bonds (distance) P-C4' energy: -107.408 flat angles C4'-P-C4' energy: -128.878 flat angles P-C4'-P energy: -79.069 tors. eta vs tors. theta energy: -173.895 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: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1819.930402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.930402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.237010 (E_RNA) where: Base-Base interactions energy: -1221.903 where: short stacking energy: -522.769 Base-Backbone interact. energy: -1.273 local terms energy: -604.060943 where: bonds (distance) C4'-P energy: -107.227 bonds (distance) P-C4' energy: -104.741 flat angles C4'-P-C4' energy: -137.748 flat angles P-C4'-P energy: -89.173 tors. eta vs tors. theta energy: -165.172 Dist. restrs. and SS energy: 7.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1725.503333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.503333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.522905 (E_RNA) where: Base-Base interactions energy: -1193.682 where: short stacking energy: -495.026 Base-Backbone interact. energy: 1.313 local terms energy: -535.154795 where: bonds (distance) C4'-P energy: -92.418 bonds (distance) P-C4' energy: -103.985 flat angles C4'-P-C4' energy: -130.472 flat angles P-C4'-P energy: -58.581 tors. eta vs tors. theta energy: -149.699 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: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1657.783774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.783774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.501997 (E_RNA) where: Base-Base interactions energy: -1141.546 where: short stacking energy: -465.473 Base-Backbone interact. energy: -0.897 local terms energy: -521.059362 where: bonds (distance) C4'-P energy: -97.187 bonds (distance) P-C4' energy: -100.400 flat angles C4'-P-C4' energy: -104.898 flat angles P-C4'-P energy: -86.965 tors. eta vs tors. theta energy: -131.609 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: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1568.071215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.071215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.647532 (E_RNA) where: Base-Base interactions energy: -1081.431 where: short stacking energy: -438.941 Base-Backbone interact. energy: 4.753 local terms energy: -501.969290 where: bonds (distance) C4'-P energy: -88.951 bonds (distance) P-C4' energy: -108.158 flat angles C4'-P-C4' energy: -105.145 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -131.997 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1538.759191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.759191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.781446 (E_RNA) where: Base-Base interactions energy: -1017.992 where: short stacking energy: -412.589 Base-Backbone interact. energy: -2.281 local terms energy: -523.508351 where: bonds (distance) C4'-P energy: -83.271 bonds (distance) P-C4' energy: -108.175 flat angles C4'-P-C4' energy: -129.611 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -122.306 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2263.467336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.467336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.039873 (E_RNA) where: Base-Base interactions energy: -1536.487 where: short stacking energy: -664.811 Base-Backbone interact. energy: -2.099 local terms energy: -726.453705 where: bonds (distance) C4'-P energy: -132.631 bonds (distance) P-C4' energy: -140.531 flat angles C4'-P-C4' energy: -147.661 flat angles P-C4'-P energy: -97.327 tors. eta vs tors. theta energy: -208.304 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2176.579654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.579654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.923884 (E_RNA) where: Base-Base interactions energy: -1491.903 where: short stacking energy: -618.494 Base-Backbone interact. energy: -1.714 local terms energy: -686.306192 where: bonds (distance) C4'-P energy: -122.622 bonds (distance) P-C4' energy: -122.520 flat angles C4'-P-C4' energy: -146.926 flat angles P-C4'-P energy: -96.344 tors. eta vs tors. theta energy: -197.894 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2090.584461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.584461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.176124 (E_RNA) where: Base-Base interactions energy: -1442.400 where: short stacking energy: -589.305 Base-Backbone interact. energy: -3.373 local terms energy: -648.403969 where: bonds (distance) C4'-P energy: -117.090 bonds (distance) P-C4' energy: -111.901 flat angles C4'-P-C4' energy: -133.259 flat angles P-C4'-P energy: -98.542 tors. eta vs tors. theta energy: -187.611 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2023.679485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.679485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.683413 (E_RNA) where: Base-Base interactions energy: -1378.642 where: short stacking energy: -561.190 Base-Backbone interact. energy: -0.961 local terms energy: -647.081079 where: bonds (distance) C4'-P energy: -121.063 bonds (distance) P-C4' energy: -118.208 flat angles C4'-P-C4' energy: -134.348 flat angles P-C4'-P energy: -92.502 tors. eta vs tors. theta energy: -180.960 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1936.052793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.052793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.951414 (E_RNA) where: Base-Base interactions energy: -1334.522 where: short stacking energy: -551.259 Base-Backbone interact. energy: -1.350 local terms energy: -605.079183 where: bonds (distance) C4'-P energy: -117.342 bonds (distance) P-C4' energy: -98.769 flat angles C4'-P-C4' energy: -122.924 flat angles P-C4'-P energy: -90.722 tors. eta vs tors. theta energy: -175.323 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1844.654025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.654025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.219516 (E_RNA) where: Base-Base interactions energy: -1295.528 where: short stacking energy: -540.641 Base-Backbone interact. energy: -1.772 local terms energy: -552.920055 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -105.834 flat angles C4'-P-C4' energy: -117.431 flat angles P-C4'-P energy: -74.319 tors. eta vs tors. theta energy: -160.064 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1748.609580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.609580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.192712 (E_RNA) where: Base-Base interactions energy: -1156.201 where: short stacking energy: -484.072 Base-Backbone interact. energy: 1.643 local terms energy: -596.634444 where: bonds (distance) C4'-P energy: -124.657 bonds (distance) P-C4' energy: -114.113 flat angles C4'-P-C4' energy: -133.077 flat angles P-C4'-P energy: -76.733 tors. eta vs tors. theta energy: -148.054 Dist. restrs. and SS energy: 2.583 (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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1675.374249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.374249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.049841 (E_RNA) where: Base-Base interactions energy: -1157.738 where: short stacking energy: -474.756 Base-Backbone interact. energy: -2.157 local terms energy: -522.155451 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -113.192 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -141.542 Dist. restrs. and SS energy: 6.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1625.604186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.604186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.506260 (E_RNA) where: Base-Base interactions energy: -1139.369 where: short stacking energy: -455.637 Base-Backbone interact. energy: -2.814 local terms energy: -486.323484 where: bonds (distance) C4'-P energy: -91.994 bonds (distance) P-C4' energy: -103.092 flat angles C4'-P-C4' energy: -106.626 flat angles P-C4'-P energy: -63.487 tors. eta vs tors. theta energy: -121.124 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1510.451481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.451481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.194230 (E_RNA) where: Base-Base interactions energy: -1008.976 where: short stacking energy: -427.261 Base-Backbone interact. energy: -0.993 local terms energy: -510.225096 where: bonds (distance) C4'-P energy: -98.345 bonds (distance) P-C4' energy: -97.395 flat angles C4'-P-C4' energy: -117.070 flat angles P-C4'-P energy: -65.925 tors. eta vs tors. theta energy: -131.490 Dist. restrs. and SS energy: 9.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2252.623299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.623299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.590196 (E_RNA) where: Base-Base interactions energy: -1547.752 where: short stacking energy: -635.261 Base-Backbone interact. energy: -2.651 local terms energy: -704.187124 where: bonds (distance) C4'-P energy: -124.811 bonds (distance) P-C4' energy: -122.738 flat angles C4'-P-C4' energy: -151.314 flat angles P-C4'-P energy: -102.064 tors. eta vs tors. theta energy: -203.260 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: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2184.054092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.054092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.964305 (E_RNA) where: Base-Base interactions energy: -1508.098 where: short stacking energy: -649.925 Base-Backbone interact. energy: -1.504 local terms energy: -676.361770 where: bonds (distance) C4'-P energy: -118.819 bonds (distance) P-C4' energy: -109.104 flat angles C4'-P-C4' energy: -148.922 flat angles P-C4'-P energy: -95.823 tors. eta vs tors. theta energy: -203.694 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2092.036927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.036927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.063697 (E_RNA) where: Base-Base interactions energy: -1438.192 where: short stacking energy: -583.975 Base-Backbone interact. energy: -1.032 local terms energy: -655.839850 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -121.792 flat angles C4'-P-C4' energy: -133.147 flat angles P-C4'-P energy: -93.696 tors. eta vs tors. theta energy: -185.937 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2022.478437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.345533 (E_RNA) where: Base-Base interactions energy: -1390.122 where: short stacking energy: -599.650 Base-Backbone interact. energy: 0.828 local terms energy: -635.051300 where: bonds (distance) C4'-P energy: -111.743 bonds (distance) P-C4' energy: -114.019 flat angles C4'-P-C4' energy: -146.823 flat angles P-C4'-P energy: -84.208 tors. eta vs tors. theta energy: -178.258 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1921.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.154126 (E_RNA) where: Base-Base interactions energy: -1310.909 where: short stacking energy: -549.425 Base-Backbone interact. energy: -3.441 local terms energy: -611.803795 where: bonds (distance) C4'-P energy: -110.357 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -137.369 flat angles P-C4'-P energy: -76.016 tors. eta vs tors. theta energy: -175.790 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1812.101071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.101071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.536307 (E_RNA) where: Base-Base interactions energy: -1241.375 where: short stacking energy: -542.237 Base-Backbone interact. energy: -1.259 local terms energy: -572.903126 where: bonds (distance) C4'-P energy: -109.963 bonds (distance) P-C4' energy: -110.039 flat angles C4'-P-C4' energy: -134.118 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -156.639 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1798.986748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.986748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.245173 (E_RNA) where: Base-Base interactions energy: -1262.342 where: short stacking energy: -514.405 Base-Backbone interact. energy: 0.648 local terms energy: -539.550405 where: bonds (distance) C4'-P energy: -85.183 bonds (distance) P-C4' energy: -111.073 flat angles C4'-P-C4' energy: -117.726 flat angles P-C4'-P energy: -65.978 tors. eta vs tors. theta energy: -159.590 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1662.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.261514 (E_RNA) where: Base-Base interactions energy: -1127.566 where: short stacking energy: -487.985 Base-Backbone interact. energy: -1.790 local terms energy: -536.904809 where: bonds (distance) C4'-P energy: -104.167 bonds (distance) P-C4' energy: -100.607 flat angles C4'-P-C4' energy: -128.600 flat angles P-C4'-P energy: -66.002 tors. eta vs tors. theta energy: -137.528 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1607.655412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.400283 (E_RNA) where: Base-Base interactions energy: -1064.718 where: short stacking energy: -440.908 Base-Backbone interact. energy: -4.856 local terms energy: -542.825624 where: bonds (distance) C4'-P energy: -114.722 bonds (distance) P-C4' energy: -111.387 flat angles C4'-P-C4' energy: -122.084 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -123.206 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1484.750762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.750762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.668271 (E_RNA) where: Base-Base interactions energy: -1021.809 where: short stacking energy: -423.757 Base-Backbone interact. energy: 1.433 local terms energy: -470.291577 where: bonds (distance) C4'-P energy: -87.566 bonds (distance) P-C4' energy: -116.098 flat angles C4'-P-C4' energy: -101.315 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -116.778 Dist. restrs. and SS energy: 5.918 (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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2256.586128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.586128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.043941 (E_RNA) where: Base-Base interactions energy: -1575.426 where: short stacking energy: -642.346 Base-Backbone interact. energy: -3.841 local terms energy: -678.776241 where: bonds (distance) C4'-P energy: -121.913 bonds (distance) P-C4' energy: -110.865 flat angles C4'-P-C4' energy: -141.942 flat angles P-C4'-P energy: -93.382 tors. eta vs tors. theta energy: -210.674 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2213.373883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.373883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.231552 (E_RNA) where: Base-Base interactions energy: -1551.431 where: short stacking energy: -627.247 Base-Backbone interact. energy: 5.347 local terms energy: -670.147826 where: bonds (distance) C4'-P energy: -124.445 bonds (distance) P-C4' energy: -118.700 flat angles C4'-P-C4' energy: -142.325 flat angles P-C4'-P energy: -87.468 tors. eta vs tors. theta energy: -197.210 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: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2040.053200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.053200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.167539 (E_RNA) where: Base-Base interactions energy: -1401.591 where: short stacking energy: -550.816 Base-Backbone interact. energy: -1.388 local terms energy: -640.188909 where: bonds (distance) C4'-P energy: -114.897 bonds (distance) P-C4' energy: -117.692 flat angles C4'-P-C4' energy: -133.385 flat angles P-C4'-P energy: -88.658 tors. eta vs tors. theta energy: -185.557 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: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1974.805050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.805050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.148662 (E_RNA) where: Base-Base interactions energy: -1342.544 where: short stacking energy: -574.714 Base-Backbone interact. energy: -0.951 local terms energy: -635.653998 where: bonds (distance) C4'-P energy: -117.468 bonds (distance) P-C4' energy: -121.266 flat angles C4'-P-C4' energy: -138.313 flat angles P-C4'-P energy: -86.559 tors. eta vs tors. theta energy: -172.049 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1939.724570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.724570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.955361 (E_RNA) where: Base-Base interactions energy: -1321.701 where: short stacking energy: -535.504 Base-Backbone interact. energy: -3.853 local terms energy: -618.401910 where: bonds (distance) C4'-P energy: -108.899 bonds (distance) P-C4' energy: -103.990 flat angles C4'-P-C4' energy: -142.789 flat angles P-C4'-P energy: -90.553 tors. eta vs tors. theta energy: -172.171 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1860.598510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.598510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.691443 (E_RNA) where: Base-Base interactions energy: -1275.714 where: short stacking energy: -530.882 Base-Backbone interact. energy: -1.898 local terms energy: -585.078743 where: bonds (distance) C4'-P energy: -94.190 bonds (distance) P-C4' energy: -102.445 flat angles C4'-P-C4' energy: -130.159 flat angles P-C4'-P energy: -81.149 tors. eta vs tors. theta energy: -177.135 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1745.754302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.754302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.229833 (E_RNA) where: Base-Base interactions energy: -1175.548 where: short stacking energy: -502.418 Base-Backbone interact. energy: -0.687 local terms energy: -573.995544 where: bonds (distance) C4'-P energy: -112.869 bonds (distance) P-C4' energy: -87.660 flat angles C4'-P-C4' energy: -125.267 flat angles P-C4'-P energy: -88.551 tors. eta vs tors. theta energy: -159.649 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1664.914067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.914067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.705912 (E_RNA) where: Base-Base interactions energy: -1122.108 where: short stacking energy: -450.433 Base-Backbone interact. energy: -2.623 local terms energy: -544.974431 where: bonds (distance) C4'-P energy: -113.997 bonds (distance) P-C4' energy: -98.666 flat angles C4'-P-C4' energy: -106.142 flat angles P-C4'-P energy: -84.361 tors. eta vs tors. theta energy: -141.809 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1611.302927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.302927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.032565 (E_RNA) where: Base-Base interactions energy: -1104.776 where: short stacking energy: -452.145 Base-Backbone interact. energy: 0.486 local terms energy: -510.743177 where: bonds (distance) C4'-P energy: -89.138 bonds (distance) P-C4' energy: -98.553 flat angles C4'-P-C4' energy: -120.187 flat angles P-C4'-P energy: -67.129 tors. eta vs tors. theta energy: -135.736 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1506.630706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.630706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.453277 (E_RNA) where: Base-Base interactions energy: -1026.236 where: short stacking energy: -403.978 Base-Backbone interact. energy: 4.163 local terms energy: -490.380712 where: bonds (distance) C4'-P energy: -102.608 bonds (distance) P-C4' energy: -90.370 flat angles C4'-P-C4' energy: -104.765 flat angles P-C4'-P energy: -71.417 tors. eta vs tors. theta energy: -121.220 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2242.319357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.319357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.047306 (E_RNA) where: Base-Base interactions energy: -1570.753 where: short stacking energy: -668.179 Base-Backbone interact. energy: -1.416 local terms energy: -671.878428 where: bonds (distance) C4'-P energy: -117.265 bonds (distance) P-C4' energy: -123.409 flat angles C4'-P-C4' energy: -128.773 flat angles P-C4'-P energy: -93.693 tors. eta vs tors. theta energy: -208.738 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2190.219821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.219821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.760225 (E_RNA) where: Base-Base interactions energy: -1507.770 where: short stacking energy: -625.761 Base-Backbone interact. energy: -0.987 local terms energy: -684.003291 where: bonds (distance) C4'-P energy: -124.857 bonds (distance) P-C4' energy: -133.666 flat angles C4'-P-C4' energy: -136.656 flat angles P-C4'-P energy: -93.191 tors. eta vs tors. theta energy: -195.634 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: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2062.207192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.207192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.741231 (E_RNA) where: Base-Base interactions energy: -1425.860 where: short stacking energy: -589.231 Base-Backbone interact. energy: -2.522 local terms energy: -636.359426 where: bonds (distance) C4'-P energy: -120.069 bonds (distance) P-C4' energy: -111.837 flat angles C4'-P-C4' energy: -130.535 flat angles P-C4'-P energy: -83.456 tors. eta vs tors. theta energy: -190.463 Dist. restrs. and SS energy: 2.534 (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: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1964.181733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.181733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.992831 (E_RNA) where: Base-Base interactions energy: -1345.067 where: short stacking energy: -563.512 Base-Backbone interact. energy: -2.648 local terms energy: -618.277743 where: bonds (distance) C4'-P energy: -106.500 bonds (distance) P-C4' energy: -109.736 flat angles C4'-P-C4' energy: -132.700 flat angles P-C4'-P energy: -88.247 tors. eta vs tors. theta energy: -181.095 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1887.658124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.658124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.169497 (E_RNA) where: Base-Base interactions energy: -1256.646 where: short stacking energy: -552.442 Base-Backbone interact. energy: 1.000 local terms energy: -636.523477 where: bonds (distance) C4'-P energy: -123.261 bonds (distance) P-C4' energy: -119.816 flat angles C4'-P-C4' energy: -137.405 flat angles P-C4'-P energy: -77.225 tors. eta vs tors. theta energy: -178.816 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1824.134592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.134592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.453993 (E_RNA) where: Base-Base interactions energy: -1263.477 where: short stacking energy: -516.700 Base-Backbone interact. energy: -2.146 local terms energy: -561.831786 where: bonds (distance) C4'-P energy: -97.418 bonds (distance) P-C4' energy: -110.947 flat angles C4'-P-C4' energy: -116.982 flat angles P-C4'-P energy: -73.719 tors. eta vs tors. theta energy: -162.766 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1762.576329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.576329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.125052 (E_RNA) where: Base-Base interactions energy: -1211.124 where: short stacking energy: -508.045 Base-Backbone interact. energy: -0.632 local terms energy: -553.368271 where: bonds (distance) C4'-P energy: -111.653 bonds (distance) P-C4' energy: -106.154 flat angles C4'-P-C4' energy: -110.324 flat angles P-C4'-P energy: -69.870 tors. eta vs tors. theta energy: -155.367 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1736.268818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.268818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.746811 (E_RNA) where: Base-Base interactions energy: -1201.370 where: short stacking energy: -498.533 Base-Backbone interact. energy: -0.232 local terms energy: -539.145071 where: bonds (distance) C4'-P energy: -88.230 bonds (distance) P-C4' energy: -108.808 flat angles C4'-P-C4' energy: -110.210 flat angles P-C4'-P energy: -79.350 tors. eta vs tors. theta energy: -152.548 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1640.218159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.218159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.243677 (E_RNA) where: Base-Base interactions energy: -1121.439 where: short stacking energy: -469.831 Base-Backbone interact. energy: 0.807 local terms energy: -523.611583 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -115.774 flat angles C4'-P-C4' energy: -120.579 flat angles P-C4'-P energy: -68.223 tors. eta vs tors. theta energy: -153.819 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1550.269113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.269113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.710979 (E_RNA) where: Base-Base interactions energy: -1040.058 where: short stacking energy: -421.402 Base-Backbone interact. energy: 0.291 local terms energy: -520.943418 where: bonds (distance) C4'-P energy: -95.094 bonds (distance) P-C4' energy: -105.774 flat angles C4'-P-C4' energy: -116.503 flat angles P-C4'-P energy: -70.405 tors. eta vs tors. theta energy: -133.167 Dist. restrs. and SS energy: 10.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2223.946586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.946586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.102360 (E_RNA) where: Base-Base interactions energy: -1535.050 where: short stacking energy: -659.846 Base-Backbone interact. energy: -4.001 local terms energy: -686.051670 where: bonds (distance) C4'-P energy: -128.616 bonds (distance) P-C4' energy: -116.434 flat angles C4'-P-C4' energy: -143.365 flat angles P-C4'-P energy: -99.882 tors. eta vs tors. theta energy: -197.755 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: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2200.450852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.450852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.399027 (E_RNA) where: Base-Base interactions energy: -1510.932 where: short stacking energy: -633.261 Base-Backbone interact. energy: -3.134 local terms energy: -689.333176 where: bonds (distance) C4'-P energy: -127.917 bonds (distance) P-C4' energy: -110.976 flat angles C4'-P-C4' energy: -147.943 flat angles P-C4'-P energy: -104.218 tors. eta vs tors. theta energy: -198.280 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2058.788049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.788049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.975492 (E_RNA) where: Base-Base interactions energy: -1426.096 where: short stacking energy: -602.015 Base-Backbone interact. energy: 0.507 local terms energy: -635.386503 where: bonds (distance) C4'-P energy: -97.516 bonds (distance) P-C4' energy: -107.852 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -102.985 tors. eta vs tors. theta energy: -187.937 Dist. restrs. and SS energy: 2.187 (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: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1961.270864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.270864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.621757 (E_RNA) where: Base-Base interactions energy: -1361.086 where: short stacking energy: -586.274 Base-Backbone interact. energy: -3.200 local terms energy: -601.336164 where: bonds (distance) C4'-P energy: -97.958 bonds (distance) P-C4' energy: -102.152 flat angles C4'-P-C4' energy: -144.593 flat angles P-C4'-P energy: -77.682 tors. eta vs tors. theta energy: -178.952 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1896.009135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.009135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.887259 (E_RNA) where: Base-Base interactions energy: -1294.206 where: short stacking energy: -556.197 Base-Backbone interact. energy: -0.059 local terms energy: -605.622883 where: bonds (distance) C4'-P energy: -112.092 bonds (distance) P-C4' energy: -116.049 flat angles C4'-P-C4' energy: -123.437 flat angles P-C4'-P energy: -77.862 tors. eta vs tors. theta energy: -176.182 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1832.610180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.610180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.732746 (E_RNA) where: Base-Base interactions energy: -1263.985 where: short stacking energy: -516.897 Base-Backbone interact. energy: -2.072 local terms energy: -568.675439 where: bonds (distance) C4'-P energy: -101.334 bonds (distance) P-C4' energy: -115.871 flat angles C4'-P-C4' energy: -121.937 flat angles P-C4'-P energy: -72.663 tors. eta vs tors. theta energy: -156.871 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1739.174956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.174956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.998218 (E_RNA) where: Base-Base interactions energy: -1223.066 where: short stacking energy: -528.630 Base-Backbone interact. energy: -0.873 local terms energy: -519.059209 where: bonds (distance) C4'-P energy: -80.250 bonds (distance) P-C4' energy: -106.078 flat angles C4'-P-C4' energy: -126.393 flat angles P-C4'-P energy: -60.287 tors. eta vs tors. theta energy: -146.051 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1774.828782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.828782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.846299 (E_RNA) where: Base-Base interactions energy: -1201.982 where: short stacking energy: -497.401 Base-Backbone interact. energy: -2.616 local terms energy: -575.248257 where: bonds (distance) C4'-P energy: -104.002 bonds (distance) P-C4' energy: -109.120 flat angles C4'-P-C4' energy: -108.083 flat angles P-C4'-P energy: -81.023 tors. eta vs tors. theta energy: -173.021 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1620.122487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.122487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.828662 (E_RNA) where: Base-Base interactions energy: -1104.294 where: short stacking energy: -450.695 Base-Backbone interact. energy: 0.559 local terms energy: -520.093893 where: bonds (distance) C4'-P energy: -104.066 bonds (distance) P-C4' energy: -98.969 flat angles C4'-P-C4' energy: -119.172 flat angles P-C4'-P energy: -60.825 tors. eta vs tors. theta energy: -137.062 Dist. restrs. and SS energy: 3.706 (S_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: 357 Temperature: 1.350000 Total energy: -1521.196507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.196507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.843487 (E_RNA) where: Base-Base interactions energy: -1032.733 where: short stacking energy: -436.226 Base-Backbone interact. energy: -1.428 local terms energy: -492.681964 where: bonds (distance) C4'-P energy: -99.034 bonds (distance) P-C4' energy: -98.738 flat angles C4'-P-C4' energy: -105.462 flat angles P-C4'-P energy: -60.002 tors. eta vs tors. theta energy: -129.447 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2240.345681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.345681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.116601 (E_RNA) where: Base-Base interactions energy: -1550.507 where: short stacking energy: -646.814 Base-Backbone interact. energy: 1.474 local terms energy: -692.084078 where: bonds (distance) C4'-P energy: -118.224 bonds (distance) P-C4' energy: -124.360 flat angles C4'-P-C4' energy: -141.969 flat angles P-C4'-P energy: -97.274 tors. eta vs tors. theta energy: -210.256 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2169.831995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.831995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.204152 (E_RNA) where: Base-Base interactions energy: -1514.816 where: short stacking energy: -645.485 Base-Backbone interact. energy: 0.305 local terms energy: -657.693056 where: bonds (distance) C4'-P energy: -116.533 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -131.568 flat angles P-C4'-P energy: -92.033 tors. eta vs tors. theta energy: -196.059 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2066.476111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.476111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.313091 (E_RNA) where: Base-Base interactions energy: -1427.237 where: short stacking energy: -594.729 Base-Backbone interact. energy: -3.163 local terms energy: -639.913424 where: bonds (distance) C4'-P energy: -113.381 bonds (distance) P-C4' energy: -107.237 flat angles C4'-P-C4' energy: -127.907 flat angles P-C4'-P energy: -97.026 tors. eta vs tors. theta energy: -194.363 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1971.102079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.102079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.101640 (E_RNA) where: Base-Base interactions energy: -1373.667 where: short stacking energy: -556.920 Base-Backbone interact. energy: 4.249 local terms energy: -604.683295 where: bonds (distance) C4'-P energy: -115.538 bonds (distance) P-C4' energy: -115.909 flat angles C4'-P-C4' energy: -126.076 flat angles P-C4'-P energy: -79.307 tors. eta vs tors. theta energy: -167.853 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1871.379557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.379557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.375136 (E_RNA) where: Base-Base interactions energy: -1262.157 where: short stacking energy: -537.844 Base-Backbone interact. energy: -1.289 local terms energy: -610.928990 where: bonds (distance) C4'-P energy: -118.388 bonds (distance) P-C4' energy: -102.605 flat angles C4'-P-C4' energy: -129.290 flat angles P-C4'-P energy: -85.953 tors. eta vs tors. theta energy: -174.693 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: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1839.099459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.099459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.589251 (E_RNA) where: Base-Base interactions energy: -1269.902 where: short stacking energy: -542.757 Base-Backbone interact. energy: -2.727 local terms energy: -569.960302 where: bonds (distance) C4'-P energy: -88.469 bonds (distance) P-C4' energy: -100.018 flat angles C4'-P-C4' energy: -133.840 flat angles P-C4'-P energy: -94.781 tors. eta vs tors. theta energy: -152.852 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1811.741162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.741162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.557197 (E_RNA) where: Base-Base interactions energy: -1221.209 where: short stacking energy: -503.060 Base-Backbone interact. energy: -0.929 local terms energy: -592.419805 where: bonds (distance) C4'-P energy: -114.764 bonds (distance) P-C4' energy: -105.588 flat angles C4'-P-C4' energy: -129.719 flat angles P-C4'-P energy: -80.519 tors. eta vs tors. theta energy: -161.830 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1677.198644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.198644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.459817 (E_RNA) where: Base-Base interactions energy: -1135.755 where: short stacking energy: -461.825 Base-Backbone interact. energy: -0.757 local terms energy: -543.947826 where: bonds (distance) C4'-P energy: -96.011 bonds (distance) P-C4' energy: -85.270 flat angles C4'-P-C4' energy: -108.991 flat angles P-C4'-P energy: -89.427 tors. eta vs tors. theta energy: -164.248 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1622.557665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.557665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.371378 (E_RNA) where: Base-Base interactions energy: -1095.411 where: short stacking energy: -433.432 Base-Backbone interact. energy: -3.164 local terms energy: -530.796007 where: bonds (distance) C4'-P energy: -108.114 bonds (distance) P-C4' energy: -101.185 flat angles C4'-P-C4' energy: -117.569 flat angles P-C4'-P energy: -75.807 tors. eta vs tors. theta energy: -128.121 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1461.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.297740 (E_RNA) where: Base-Base interactions energy: -1003.487 where: short stacking energy: -409.272 Base-Backbone interact. energy: -2.374 local terms energy: -464.436436 where: bonds (distance) C4'-P energy: -94.261 bonds (distance) P-C4' energy: -106.414 flat angles C4'-P-C4' energy: -102.861 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -116.396 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2259.299152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.299152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.917386 (E_RNA) where: Base-Base interactions energy: -1547.103 where: short stacking energy: -656.467 Base-Backbone interact. energy: -2.007 local terms energy: -711.807290 where: bonds (distance) C4'-P energy: -127.425 bonds (distance) P-C4' energy: -130.945 flat angles C4'-P-C4' energy: -139.128 flat angles P-C4'-P energy: -109.255 tors. eta vs tors. theta energy: -205.054 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2175.637773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.637773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.647268 (E_RNA) where: Base-Base interactions energy: -1501.372 where: short stacking energy: -624.024 Base-Backbone interact. energy: -0.738 local terms energy: -676.536546 where: bonds (distance) C4'-P energy: -120.264 bonds (distance) P-C4' energy: -117.779 flat angles C4'-P-C4' energy: -138.074 flat angles P-C4'-P energy: -91.962 tors. eta vs tors. theta energy: -208.457 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: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2065.447337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.447337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.357992 (E_RNA) where: Base-Base interactions energy: -1434.286 where: short stacking energy: -587.516 Base-Backbone interact. energy: -3.470 local terms energy: -631.602499 where: bonds (distance) C4'-P energy: -111.091 bonds (distance) P-C4' energy: -116.945 flat angles C4'-P-C4' energy: -143.251 flat angles P-C4'-P energy: -83.600 tors. eta vs tors. theta energy: -176.716 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: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2004.620148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.620148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.663154 (E_RNA) where: Base-Base interactions energy: -1350.352 where: short stacking energy: -567.815 Base-Backbone interact. energy: 0.054 local terms energy: -656.365294 where: bonds (distance) C4'-P energy: -125.717 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -137.776 flat angles P-C4'-P energy: -94.765 tors. eta vs tors. theta energy: -181.351 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1857.227083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.227083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.458298 (E_RNA) where: Base-Base interactions energy: -1245.330 where: short stacking energy: -519.348 Base-Backbone interact. energy: -3.528 local terms energy: -611.599504 where: bonds (distance) C4'-P energy: -113.292 bonds (distance) P-C4' energy: -112.517 flat angles C4'-P-C4' energy: -130.292 flat angles P-C4'-P energy: -89.594 tors. eta vs tors. theta energy: -165.905 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1849.085880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.085880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.926729 (E_RNA) where: Base-Base interactions energy: -1272.153 where: short stacking energy: -520.201 Base-Backbone interact. energy: -0.307 local terms energy: -579.467373 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -101.059 flat angles C4'-P-C4' energy: -131.800 flat angles P-C4'-P energy: -94.774 tors. eta vs tors. theta energy: -149.529 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1806.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.179594 (E_RNA) where: Base-Base interactions energy: -1245.163 where: short stacking energy: -518.205 Base-Backbone interact. energy: 3.619 local terms energy: -572.635667 where: bonds (distance) C4'-P energy: -94.857 bonds (distance) P-C4' energy: -102.148 flat angles C4'-P-C4' energy: -119.951 flat angles P-C4'-P energy: -90.568 tors. eta vs tors. theta energy: -165.112 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1717.297247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.297247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.348636 (E_RNA) where: Base-Base interactions energy: -1162.470 where: short stacking energy: -484.952 Base-Backbone interact. energy: -3.066 local terms energy: -554.813204 where: bonds (distance) C4'-P energy: -98.120 bonds (distance) P-C4' energy: -112.533 flat angles C4'-P-C4' energy: -123.767 flat angles P-C4'-P energy: -68.939 tors. eta vs tors. theta energy: -151.454 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1643.609464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.609464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.598038 (E_RNA) where: Base-Base interactions energy: -1104.009 where: short stacking energy: -489.513 Base-Backbone interact. energy: -0.153 local terms energy: -543.436708 where: bonds (distance) C4'-P energy: -102.136 bonds (distance) P-C4' energy: -100.896 flat angles C4'-P-C4' energy: -118.044 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -154.898 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1491.088550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.088550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.558210 (E_RNA) where: Base-Base interactions energy: -1030.215 where: short stacking energy: -413.320 Base-Backbone interact. energy: 0.793 local terms energy: -473.136605 where: bonds (distance) C4'-P energy: -89.544 bonds (distance) P-C4' energy: -84.647 flat angles C4'-P-C4' energy: -111.643 flat angles P-C4'-P energy: -73.603 tors. eta vs tors. theta energy: -113.699 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2250.196028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.196028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.687892 (E_RNA) where: Base-Base interactions energy: -1555.334 where: short stacking energy: -638.908 Base-Backbone interact. energy: -3.623 local terms energy: -693.730870 where: bonds (distance) C4'-P energy: -130.734 bonds (distance) P-C4' energy: -130.370 flat angles C4'-P-C4' energy: -131.107 flat angles P-C4'-P energy: -102.750 tors. eta vs tors. theta energy: -198.770 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2166.208392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.208392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.552171 (E_RNA) where: Base-Base interactions energy: -1479.216 where: short stacking energy: -626.991 Base-Backbone interact. energy: 1.950 local terms energy: -691.286285 where: bonds (distance) C4'-P energy: -113.733 bonds (distance) P-C4' energy: -129.218 flat angles C4'-P-C4' energy: -142.382 flat angles P-C4'-P energy: -92.018 tors. eta vs tors. theta energy: -213.935 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2057.660138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.660138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.617389 (E_RNA) where: Base-Base interactions energy: -1434.603 where: short stacking energy: -584.799 Base-Backbone interact. energy: -3.603 local terms energy: -623.411323 where: bonds (distance) C4'-P energy: -100.212 bonds (distance) P-C4' energy: -117.123 flat angles C4'-P-C4' energy: -137.778 flat angles P-C4'-P energy: -89.746 tors. eta vs tors. theta energy: -178.553 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: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2024.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.318493 (E_RNA) where: Base-Base interactions energy: -1380.561 where: short stacking energy: -583.250 Base-Backbone interact. energy: -1.313 local terms energy: -645.443857 where: bonds (distance) C4'-P energy: -113.092 bonds (distance) P-C4' energy: -110.914 flat angles C4'-P-C4' energy: -140.541 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -193.450 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1879.011474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.472609 (E_RNA) where: Base-Base interactions energy: -1289.228 where: short stacking energy: -544.565 Base-Backbone interact. energy: -2.655 local terms energy: -589.589125 where: bonds (distance) C4'-P energy: -101.076 bonds (distance) P-C4' energy: -113.007 flat angles C4'-P-C4' energy: -137.288 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -153.580 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1818.159787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.159787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.549405 (E_RNA) where: Base-Base interactions energy: -1288.827 where: short stacking energy: -537.263 Base-Backbone interact. energy: 2.422 local terms energy: -534.144313 where: bonds (distance) C4'-P energy: -94.147 bonds (distance) P-C4' energy: -85.639 flat angles C4'-P-C4' energy: -106.966 flat angles P-C4'-P energy: -79.381 tors. eta vs tors. theta energy: -168.012 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1779.154731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.154731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.294402 (E_RNA) where: Base-Base interactions energy: -1235.374 where: short stacking energy: -496.811 Base-Backbone interact. energy: 1.227 local terms energy: -549.147225 where: bonds (distance) C4'-P energy: -88.995 bonds (distance) P-C4' energy: -101.035 flat angles C4'-P-C4' energy: -129.200 flat angles P-C4'-P energy: -83.403 tors. eta vs tors. theta energy: -146.514 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: 360 Temperature: 1.250000 Total energy: -1654.923786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.923786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.200775 (E_RNA) where: Base-Base interactions energy: -1089.894 where: short stacking energy: -476.358 Base-Backbone interact. energy: 1.124 local terms energy: -569.430347 where: bonds (distance) C4'-P energy: -109.925 bonds (distance) P-C4' energy: -101.693 flat angles C4'-P-C4' energy: -126.680 flat angles P-C4'-P energy: -81.763 tors. eta vs tors. theta energy: -149.369 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1612.039683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.039683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.519940 (E_RNA) where: Base-Base interactions energy: -1112.201 where: short stacking energy: -451.635 Base-Backbone interact. energy: -1.123 local terms energy: -506.195726 where: bonds (distance) C4'-P energy: -85.282 bonds (distance) P-C4' energy: -109.530 flat angles C4'-P-C4' energy: -97.118 flat angles P-C4'-P energy: -75.002 tors. eta vs tors. theta energy: -139.263 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1526.243887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.243887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.769307 (E_RNA) where: Base-Base interactions energy: -1024.835 where: short stacking energy: -425.780 Base-Backbone interact. energy: -1.687 local terms energy: -505.247084 where: bonds (distance) C4'-P energy: -89.677 bonds (distance) P-C4' energy: -102.790 flat angles C4'-P-C4' energy: -117.722 flat angles P-C4'-P energy: -69.373 tors. eta vs tors. theta energy: -125.685 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2237.880951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.880951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.075303 (E_RNA) where: Base-Base interactions energy: -1545.693 where: short stacking energy: -662.080 Base-Backbone interact. energy: -4.025 local terms energy: -690.357243 where: bonds (distance) C4'-P energy: -115.604 bonds (distance) P-C4' energy: -132.416 flat angles C4'-P-C4' energy: -138.580 flat angles P-C4'-P energy: -99.146 tors. eta vs tors. theta energy: -204.612 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2156.120799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.120799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.494954 (E_RNA) where: Base-Base interactions energy: -1477.500 where: short stacking energy: -635.844 Base-Backbone interact. energy: -3.219 local terms energy: -678.775691 where: bonds (distance) C4'-P energy: -110.624 bonds (distance) P-C4' energy: -126.375 flat angles C4'-P-C4' energy: -133.080 flat angles P-C4'-P energy: -99.113 tors. eta vs tors. theta energy: -209.584 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2067.303354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.303354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.728103 (E_RNA) where: Base-Base interactions energy: -1455.779 where: short stacking energy: -569.953 Base-Backbone interact. energy: -4.996 local terms energy: -608.952737 where: bonds (distance) C4'-P energy: -98.343 bonds (distance) P-C4' energy: -112.227 flat angles C4'-P-C4' energy: -131.617 flat angles P-C4'-P energy: -87.250 tors. eta vs tors. theta energy: -179.517 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: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2023.646165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.646165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.458884 (E_RNA) where: Base-Base interactions energy: -1366.490 where: short stacking energy: -583.696 Base-Backbone interact. energy: 4.838 local terms energy: -663.807022 where: bonds (distance) C4'-P energy: -121.595 bonds (distance) P-C4' energy: -121.365 flat angles C4'-P-C4' energy: -133.276 flat angles P-C4'-P energy: -104.702 tors. eta vs tors. theta energy: -182.869 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: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1872.874365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.874365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.547727 (E_RNA) where: Base-Base interactions energy: -1280.129 where: short stacking energy: -528.344 Base-Backbone interact. energy: -1.418 local terms energy: -595.001210 where: bonds (distance) C4'-P energy: -111.387 bonds (distance) P-C4' energy: -117.895 flat angles C4'-P-C4' energy: -125.335 flat angles P-C4'-P energy: -73.172 tors. eta vs tors. theta energy: -167.214 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1853.542572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.542572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.788601 (E_RNA) where: Base-Base interactions energy: -1257.065 where: short stacking energy: -509.944 Base-Backbone interact. energy: -2.589 local terms energy: -597.134489 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -118.846 flat angles C4'-P-C4' energy: -123.302 flat angles P-C4'-P energy: -87.082 tors. eta vs tors. theta energy: -155.298 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1771.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.391045 (E_RNA) where: Base-Base interactions energy: -1200.437 where: short stacking energy: -509.849 Base-Backbone interact. energy: -0.504 local terms energy: -573.449924 where: bonds (distance) C4'-P energy: -108.545 bonds (distance) P-C4' energy: -114.096 flat angles C4'-P-C4' energy: -110.482 flat angles P-C4'-P energy: -86.145 tors. eta vs tors. theta energy: -154.182 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1666.229338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.229338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.924915 (E_RNA) where: Base-Base interactions energy: -1160.985 where: short stacking energy: -473.738 Base-Backbone interact. energy: 0.440 local terms energy: -512.379841 where: bonds (distance) C4'-P energy: -74.413 bonds (distance) P-C4' energy: -99.401 flat angles C4'-P-C4' energy: -115.689 flat angles P-C4'-P energy: -81.736 tors. eta vs tors. theta energy: -141.140 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1614.561964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.561964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.539337 (E_RNA) where: Base-Base interactions energy: -1083.903 where: short stacking energy: -454.736 Base-Backbone interact. energy: -3.700 local terms energy: -531.936325 where: bonds (distance) C4'-P energy: -88.453 bonds (distance) P-C4' energy: -108.782 flat angles C4'-P-C4' energy: -135.583 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -120.013 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1528.837385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.837385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.663448 (E_RNA) where: Base-Base interactions energy: -1027.926 where: short stacking energy: -442.959 Base-Backbone interact. energy: -0.941 local terms energy: -505.796178 where: bonds (distance) C4'-P energy: -104.653 bonds (distance) P-C4' energy: -107.011 flat angles C4'-P-C4' energy: -109.685 flat angles P-C4'-P energy: -64.751 tors. eta vs tors. theta energy: -119.696 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2246.267825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.267825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.942147 (E_RNA) where: Base-Base interactions energy: -1551.419 where: short stacking energy: -647.826 Base-Backbone interact. energy: -2.078 local terms energy: -694.444831 where: bonds (distance) C4'-P energy: -109.179 bonds (distance) P-C4' energy: -127.204 flat angles C4'-P-C4' energy: -150.808 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -202.123 Dist. restrs. and SS energy: 1.674 (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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2166.940121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.940121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.174264 (E_RNA) where: Base-Base interactions energy: -1479.162 where: short stacking energy: -639.616 Base-Backbone interact. energy: -1.953 local terms energy: -687.059945 where: bonds (distance) C4'-P energy: -122.153 bonds (distance) P-C4' energy: -114.463 flat angles C4'-P-C4' energy: -150.225 flat angles P-C4'-P energy: -93.643 tors. eta vs tors. theta energy: -206.576 Dist. restrs. and SS energy: 1.234 (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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2062.755746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.755746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.665973 (E_RNA) where: Base-Base interactions energy: -1424.337 where: short stacking energy: -600.747 Base-Backbone interact. energy: -2.112 local terms energy: -639.216319 where: bonds (distance) C4'-P energy: -103.769 bonds (distance) P-C4' energy: -121.208 flat angles C4'-P-C4' energy: -145.354 flat angles P-C4'-P energy: -90.959 tors. eta vs tors. theta energy: -177.926 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2010.864703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.864703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.621072 (E_RNA) where: Base-Base interactions energy: -1409.840 where: short stacking energy: -597.844 Base-Backbone interact. energy: 0.667 local terms energy: -605.448011 where: bonds (distance) C4'-P energy: -104.699 bonds (distance) P-C4' energy: -101.547 flat angles C4'-P-C4' energy: -129.731 flat angles P-C4'-P energy: -86.907 tors. eta vs tors. theta energy: -182.565 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1869.381579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.381579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.237539 (E_RNA) where: Base-Base interactions energy: -1277.935 where: short stacking energy: -538.488 Base-Backbone interact. energy: -1.413 local terms energy: -591.889290 where: bonds (distance) C4'-P energy: -107.748 bonds (distance) P-C4' energy: -104.268 flat angles C4'-P-C4' energy: -124.060 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -162.006 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1833.164709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.164709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.347271 (E_RNA) where: Base-Base interactions energy: -1266.590 where: short stacking energy: -524.073 Base-Backbone interact. energy: 1.417 local terms energy: -572.173795 where: bonds (distance) C4'-P energy: -100.186 bonds (distance) P-C4' energy: -112.605 flat angles C4'-P-C4' energy: -123.823 flat angles P-C4'-P energy: -70.626 tors. eta vs tors. theta energy: -164.934 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1800.243581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.243581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.507622 (E_RNA) where: Base-Base interactions energy: -1247.728 where: short stacking energy: -534.588 Base-Backbone interact. energy: 0.308 local terms energy: -555.087309 where: bonds (distance) C4'-P energy: -105.569 bonds (distance) P-C4' energy: -92.623 flat angles C4'-P-C4' energy: -115.826 flat angles P-C4'-P energy: -88.075 tors. eta vs tors. theta energy: -152.993 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1666.527721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.527721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.927529 (E_RNA) where: Base-Base interactions energy: -1126.186 where: short stacking energy: -462.453 Base-Backbone interact. energy: -0.339 local terms energy: -546.401998 where: bonds (distance) C4'-P energy: -101.618 bonds (distance) P-C4' energy: -103.482 flat angles C4'-P-C4' energy: -122.166 flat angles P-C4'-P energy: -78.113 tors. eta vs tors. theta energy: -141.023 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1630.435494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.435494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.807702 (E_RNA) where: Base-Base interactions energy: -1108.635 where: short stacking energy: -454.697 Base-Backbone interact. energy: -0.611 local terms energy: -526.561702 where: bonds (distance) C4'-P energy: -105.080 bonds (distance) P-C4' energy: -105.239 flat angles C4'-P-C4' energy: -106.159 flat angles P-C4'-P energy: -70.156 tors. eta vs tors. theta energy: -139.928 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: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1507.825142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.825142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.517137 (E_RNA) where: Base-Base interactions energy: -1028.003 where: short stacking energy: -418.467 Base-Backbone interact. energy: -0.048 local terms energy: -482.466302 where: bonds (distance) C4'-P energy: -81.025 bonds (distance) P-C4' energy: -95.740 flat angles C4'-P-C4' energy: -120.209 flat angles P-C4'-P energy: -67.743 tors. eta vs tors. theta energy: -117.749 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: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2251.769294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.769294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.718816 (E_RNA) where: Base-Base interactions energy: -1551.321 where: short stacking energy: -638.706 Base-Backbone interact. energy: -1.574 local terms energy: -700.823213 where: bonds (distance) C4'-P energy: -125.722 bonds (distance) P-C4' energy: -131.045 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -98.860 tors. eta vs tors. theta energy: -208.111 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: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2161.429425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.429425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.760272 (E_RNA) where: Base-Base interactions energy: -1480.261 where: short stacking energy: -648.345 Base-Backbone interact. energy: 1.976 local terms energy: -685.474934 where: bonds (distance) C4'-P energy: -117.418 bonds (distance) P-C4' energy: -112.492 flat angles C4'-P-C4' energy: -139.660 flat angles P-C4'-P energy: -94.414 tors. eta vs tors. theta energy: -221.491 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2053.898238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.898238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.466314 (E_RNA) where: Base-Base interactions energy: -1434.687 where: short stacking energy: -591.114 Base-Backbone interact. energy: -2.428 local terms energy: -620.351894 where: bonds (distance) C4'-P energy: -114.088 bonds (distance) P-C4' energy: -120.054 flat angles C4'-P-C4' energy: -123.532 flat angles P-C4'-P energy: -90.338 tors. eta vs tors. theta energy: -172.339 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1999.447503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.447503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.855956 (E_RNA) where: Base-Base interactions energy: -1364.334 where: short stacking energy: -534.676 Base-Backbone interact. energy: -0.812 local terms energy: -636.709763 where: bonds (distance) C4'-P energy: -123.763 bonds (distance) P-C4' energy: -125.337 flat angles C4'-P-C4' energy: -137.068 flat angles P-C4'-P energy: -87.445 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1861.702824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.702824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.859891 (E_RNA) where: Base-Base interactions energy: -1266.930 where: short stacking energy: -529.877 Base-Backbone interact. energy: -0.186 local terms energy: -597.744331 where: bonds (distance) C4'-P energy: -106.411 bonds (distance) P-C4' energy: -118.353 flat angles C4'-P-C4' energy: -127.464 flat angles P-C4'-P energy: -85.250 tors. eta vs tors. theta energy: -160.265 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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1847.465383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.465383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.221399 (E_RNA) where: Base-Base interactions energy: -1249.529 where: short stacking energy: -517.822 Base-Backbone interact. energy: -0.228 local terms energy: -600.463743 where: bonds (distance) C4'-P energy: -119.050 bonds (distance) P-C4' energy: -118.916 flat angles C4'-P-C4' energy: -123.184 flat angles P-C4'-P energy: -81.643 tors. eta vs tors. theta energy: -157.671 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1746.290896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.290896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.270499 (E_RNA) where: Base-Base interactions energy: -1202.417 where: short stacking energy: -493.262 Base-Backbone interact. energy: 0.424 local terms energy: -550.277316 where: bonds (distance) C4'-P energy: -115.156 bonds (distance) P-C4' energy: -93.504 flat angles C4'-P-C4' energy: -114.136 flat angles P-C4'-P energy: -76.864 tors. eta vs tors. theta energy: -150.617 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1683.707872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.707872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.643605 (E_RNA) where: Base-Base interactions energy: -1142.210 where: short stacking energy: -459.619 Base-Backbone interact. energy: -2.471 local terms energy: -541.963334 where: bonds (distance) C4'-P energy: -96.313 bonds (distance) P-C4' energy: -115.870 flat angles C4'-P-C4' energy: -119.360 flat angles P-C4'-P energy: -67.313 tors. eta vs tors. theta energy: -143.107 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1577.773576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.773576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.455888 (E_RNA) where: Base-Base interactions energy: -1083.400 where: short stacking energy: -460.449 Base-Backbone interact. energy: -1.394 local terms energy: -504.661700 where: bonds (distance) C4'-P energy: -98.765 bonds (distance) P-C4' energy: -93.007 flat angles C4'-P-C4' energy: -110.386 flat angles P-C4'-P energy: -67.817 tors. eta vs tors. theta energy: -134.687 Dist. restrs. and SS energy: 11.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1505.861981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.861981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.462524 (E_RNA) where: Base-Base interactions energy: -1028.234 where: short stacking energy: -419.874 Base-Backbone interact. energy: -0.575 local terms energy: -482.654322 where: bonds (distance) C4'-P energy: -76.682 bonds (distance) P-C4' energy: -99.801 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -69.212 tors. eta vs tors. theta energy: -120.472 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2263.756603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.756603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.335182 (E_RNA) where: Base-Base interactions energy: -1572.105 where: short stacking energy: -654.488 Base-Backbone interact. energy: -2.823 local terms energy: -690.406833 where: bonds (distance) C4'-P energy: -111.651 bonds (distance) P-C4' energy: -136.407 flat angles C4'-P-C4' energy: -139.614 flat angles P-C4'-P energy: -93.763 tors. eta vs tors. theta energy: -208.972 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2181.481449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.481449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.153552 (E_RNA) where: Base-Base interactions energy: -1486.793 where: short stacking energy: -617.037 Base-Backbone interact. energy: -1.888 local terms energy: -695.473015 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -120.207 flat angles C4'-P-C4' energy: -150.927 flat angles P-C4'-P energy: -99.735 tors. eta vs tors. theta energy: -205.147 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2053.474471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.474471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.177101 (E_RNA) where: Base-Base interactions energy: -1415.768 where: short stacking energy: -587.447 Base-Backbone interact. energy: -3.328 local terms energy: -638.081849 where: bonds (distance) C4'-P energy: -127.438 bonds (distance) P-C4' energy: -112.063 flat angles C4'-P-C4' energy: -134.984 flat angles P-C4'-P energy: -88.263 tors. eta vs tors. theta energy: -175.334 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2005.169671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.169671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.889300 (E_RNA) where: Base-Base interactions energy: -1391.031 where: short stacking energy: -563.830 Base-Backbone interact. energy: 3.216 local terms energy: -622.074003 where: bonds (distance) C4'-P energy: -101.505 bonds (distance) P-C4' energy: -120.114 flat angles C4'-P-C4' energy: -132.544 flat angles P-C4'-P energy: -94.798 tors. eta vs tors. theta energy: -173.113 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1890.219923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.219923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.027712 (E_RNA) where: Base-Base interactions energy: -1290.112 where: short stacking energy: -542.201 Base-Backbone interact. energy: 0.863 local terms energy: -602.778684 where: bonds (distance) C4'-P energy: -106.691 bonds (distance) P-C4' energy: -107.187 flat angles C4'-P-C4' energy: -131.582 flat angles P-C4'-P energy: -83.799 tors. eta vs tors. theta energy: -173.519 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1880.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.478959 (E_RNA) where: Base-Base interactions energy: -1289.360 where: short stacking energy: -534.465 Base-Backbone interact. energy: -1.975 local terms energy: -591.143259 where: bonds (distance) C4'-P energy: -105.689 bonds (distance) P-C4' energy: -103.143 flat angles C4'-P-C4' energy: -133.811 flat angles P-C4'-P energy: -89.306 tors. eta vs tors. theta energy: -159.194 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1718.755142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.755142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.671217 (E_RNA) where: Base-Base interactions energy: -1173.665 where: short stacking energy: -496.328 Base-Backbone interact. energy: 3.839 local terms energy: -554.845592 where: bonds (distance) C4'-P energy: -108.790 bonds (distance) P-C4' energy: -100.646 flat angles C4'-P-C4' energy: -113.642 flat angles P-C4'-P energy: -76.505 tors. eta vs tors. theta energy: -155.263 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1707.645055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.645055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.289898 (E_RNA) where: Base-Base interactions energy: -1196.555 where: short stacking energy: -490.299 Base-Backbone interact. energy: 4.617 local terms energy: -523.352141 where: bonds (distance) C4'-P energy: -83.169 bonds (distance) P-C4' energy: -104.688 flat angles C4'-P-C4' energy: -103.791 flat angles P-C4'-P energy: -71.802 tors. eta vs tors. theta energy: -159.903 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1558.546324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.546324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.559480 (E_RNA) where: Base-Base interactions energy: -1057.943 where: short stacking energy: -446.909 Base-Backbone interact. energy: 0.777 local terms energy: -506.392845 where: bonds (distance) C4'-P energy: -95.036 bonds (distance) P-C4' energy: -94.334 flat angles C4'-P-C4' energy: -118.461 flat angles P-C4'-P energy: -68.616 tors. eta vs tors. theta energy: -129.946 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1534.611629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.611629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.254256 (E_RNA) where: Base-Base interactions energy: -1046.826 where: short stacking energy: -426.529 Base-Backbone interact. energy: -1.933 local terms energy: -488.495174 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -93.985 flat angles C4'-P-C4' energy: -118.251 flat angles P-C4'-P energy: -68.369 tors. eta vs tors. theta energy: -124.578 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2276.126861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.126861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.140073 (E_RNA) where: Base-Base interactions energy: -1560.904 where: short stacking energy: -651.938 Base-Backbone interact. energy: 0.484 local terms energy: -716.719454 where: bonds (distance) C4'-P energy: -121.335 bonds (distance) P-C4' energy: -130.385 flat angles C4'-P-C4' energy: -151.939 flat angles P-C4'-P energy: -106.611 tors. eta vs tors. theta energy: -206.448 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2061.559914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.559914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.327557 (E_RNA) where: Base-Base interactions energy: -1413.601 where: short stacking energy: -588.809 Base-Backbone interact. energy: -2.245 local terms energy: -650.481968 where: bonds (distance) C4'-P energy: -102.960 bonds (distance) P-C4' energy: -121.831 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -100.876 tors. eta vs tors. theta energy: -178.058 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2110.269642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.269642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.379200 (E_RNA) where: Base-Base interactions energy: -1447.915 where: short stacking energy: -604.371 Base-Backbone interact. energy: -0.272 local terms energy: -665.192832 where: bonds (distance) C4'-P energy: -117.283 bonds (distance) P-C4' energy: -120.775 flat angles C4'-P-C4' energy: -136.124 flat angles P-C4'-P energy: -90.484 tors. eta vs tors. theta energy: -200.526 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1981.608157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.608157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.482644 (E_RNA) where: Base-Base interactions energy: -1359.548 where: short stacking energy: -582.742 Base-Backbone interact. energy: -0.292 local terms energy: -623.643487 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -116.668 flat angles C4'-P-C4' energy: -133.045 flat angles P-C4'-P energy: -88.977 tors. eta vs tors. theta energy: -179.482 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1944.320003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.320003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.999278 (E_RNA) where: Base-Base interactions energy: -1359.672 where: short stacking energy: -550.127 Base-Backbone interact. energy: -1.784 local terms energy: -590.543841 where: bonds (distance) C4'-P energy: -89.948 bonds (distance) P-C4' energy: -108.938 flat angles C4'-P-C4' energy: -131.828 flat angles P-C4'-P energy: -88.576 tors. eta vs tors. theta energy: -171.254 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1857.680141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.680141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.849525 (E_RNA) where: Base-Base interactions energy: -1273.797 where: short stacking energy: -512.036 Base-Backbone interact. energy: -1.011 local terms energy: -589.041441 where: bonds (distance) C4'-P energy: -101.803 bonds (distance) P-C4' energy: -116.953 flat angles C4'-P-C4' energy: -129.435 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -161.261 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1704.222747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.222747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.388285 (E_RNA) where: Base-Base interactions energy: -1183.973 where: short stacking energy: -514.271 Base-Backbone interact. energy: -3.828 local terms energy: -525.588109 where: bonds (distance) C4'-P energy: -87.631 bonds (distance) P-C4' energy: -89.156 flat angles C4'-P-C4' energy: -114.696 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -162.369 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1653.689085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.689085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.092274 (E_RNA) where: Base-Base interactions energy: -1137.696 where: short stacking energy: -471.222 Base-Backbone interact. energy: -3.692 local terms energy: -518.704842 where: bonds (distance) C4'-P energy: -89.068 bonds (distance) P-C4' energy: -98.701 flat angles C4'-P-C4' energy: -122.091 flat angles P-C4'-P energy: -79.501 tors. eta vs tors. theta energy: -129.344 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1598.993900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.993900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.733114 (E_RNA) where: Base-Base interactions energy: -1125.849 where: short stacking energy: -470.289 Base-Backbone interact. energy: 6.864 local terms energy: -482.748093 where: bonds (distance) C4'-P energy: -89.729 bonds (distance) P-C4' energy: -97.230 flat angles C4'-P-C4' energy: -101.590 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -135.013 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1524.798738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.798738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.106068 (E_RNA) where: Base-Base interactions energy: -1015.189 where: short stacking energy: -413.172 Base-Backbone interact. energy: -3.411 local terms energy: -510.506192 where: bonds (distance) C4'-P energy: -100.158 bonds (distance) P-C4' energy: -105.517 flat angles C4'-P-C4' energy: -119.665 flat angles P-C4'-P energy: -64.884 tors. eta vs tors. theta energy: -120.282 Dist. restrs. and SS energy: 4.307 (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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2231.489063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.489063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.191163 (E_RNA) where: Base-Base interactions energy: -1573.291 where: short stacking energy: -654.799 Base-Backbone interact. energy: 0.756 local terms energy: -660.655837 where: bonds (distance) C4'-P energy: -104.540 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -140.319 flat angles P-C4'-P energy: -96.943 tors. eta vs tors. theta energy: -207.137 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2094.786309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.786309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.725792 (E_RNA) where: Base-Base interactions energy: -1433.500 where: short stacking energy: -620.748 Base-Backbone interact. energy: -0.531 local terms energy: -663.694839 where: bonds (distance) C4'-P energy: -110.181 bonds (distance) P-C4' energy: -129.344 flat angles C4'-P-C4' energy: -146.020 flat angles P-C4'-P energy: -93.679 tors. eta vs tors. theta energy: -184.472 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2099.917363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.917363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.679202 (E_RNA) where: Base-Base interactions energy: -1430.886 where: short stacking energy: -606.357 Base-Backbone interact. energy: -2.921 local terms energy: -667.872143 where: bonds (distance) C4'-P energy: -101.820 bonds (distance) P-C4' energy: -123.328 flat angles C4'-P-C4' energy: -142.895 flat angles P-C4'-P energy: -94.699 tors. eta vs tors. theta energy: -205.129 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1963.154541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.154541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.923262 (E_RNA) where: Base-Base interactions energy: -1343.653 where: short stacking energy: -548.278 Base-Backbone interact. energy: -1.566 local terms energy: -619.704436 where: bonds (distance) C4'-P energy: -96.742 bonds (distance) P-C4' energy: -131.033 flat angles C4'-P-C4' energy: -127.413 flat angles P-C4'-P energy: -96.518 tors. eta vs tors. theta energy: -167.999 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: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1944.738660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.738660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.201124 (E_RNA) where: Base-Base interactions energy: -1346.722 where: short stacking energy: -539.885 Base-Backbone interact. energy: 2.683 local terms energy: -603.162029 where: bonds (distance) C4'-P energy: -115.834 bonds (distance) P-C4' energy: -101.704 flat angles C4'-P-C4' energy: -129.805 flat angles P-C4'-P energy: -88.893 tors. eta vs tors. theta energy: -166.927 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1844.706548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.706548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.926836 (E_RNA) where: Base-Base interactions energy: -1282.507 where: short stacking energy: -530.317 Base-Backbone interact. energy: -1.073 local terms energy: -564.346322 where: bonds (distance) C4'-P energy: -84.381 bonds (distance) P-C4' energy: -97.324 flat angles C4'-P-C4' energy: -137.514 flat angles P-C4'-P energy: -81.183 tors. eta vs tors. theta energy: -163.945 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1718.203467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.203467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.345155 (E_RNA) where: Base-Base interactions energy: -1168.537 where: short stacking energy: -479.429 Base-Backbone interact. energy: -1.273 local terms energy: -551.534604 where: bonds (distance) C4'-P energy: -102.173 bonds (distance) P-C4' energy: -109.946 flat angles C4'-P-C4' energy: -115.962 flat angles P-C4'-P energy: -82.036 tors. eta vs tors. theta energy: -141.418 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1653.734969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.734969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.720032 (E_RNA) where: Base-Base interactions energy: -1120.727 where: short stacking energy: -459.663 Base-Backbone interact. energy: -2.601 local terms energy: -536.392062 where: bonds (distance) C4'-P energy: -110.949 bonds (distance) P-C4' energy: -94.414 flat angles C4'-P-C4' energy: -119.265 flat angles P-C4'-P energy: -74.713 tors. eta vs tors. theta energy: -137.050 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1631.967340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.967340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.508640 (E_RNA) where: Base-Base interactions energy: -1152.838 where: short stacking energy: -469.063 Base-Backbone interact. energy: -4.086 local terms energy: -477.584729 where: bonds (distance) C4'-P energy: -70.208 bonds (distance) P-C4' energy: -107.788 flat angles C4'-P-C4' energy: -113.310 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -125.101 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1577.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.254585 (E_RNA) where: Base-Base interactions energy: -1044.695 where: short stacking energy: -445.375 Base-Backbone interact. energy: -2.380 local terms energy: -534.179870 where: bonds (distance) C4'-P energy: -94.799 bonds (distance) P-C4' energy: -97.728 flat angles C4'-P-C4' energy: -120.551 flat angles P-C4'-P energy: -72.788 tors. eta vs tors. theta energy: -148.314 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2229.461265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.461265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.589908 (E_RNA) where: Base-Base interactions energy: -1559.311 where: short stacking energy: -635.087 Base-Backbone interact. energy: 3.657 local terms energy: -675.935146 where: bonds (distance) C4'-P energy: -122.410 bonds (distance) P-C4' energy: -118.087 flat angles C4'-P-C4' energy: -146.641 flat angles P-C4'-P energy: -82.331 tors. eta vs tors. theta energy: -206.466 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2074.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.119988 (E_RNA) where: Base-Base interactions energy: -1430.427 where: short stacking energy: -587.069 Base-Backbone interact. energy: 0.280 local terms energy: -646.973392 where: bonds (distance) C4'-P energy: -113.387 bonds (distance) P-C4' energy: -125.734 flat angles C4'-P-C4' energy: -137.848 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -185.633 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2110.089861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.089861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.490024 (E_RNA) where: Base-Base interactions energy: -1449.395 where: short stacking energy: -623.518 Base-Backbone interact. energy: -3.428 local terms energy: -660.666587 where: bonds (distance) C4'-P energy: -106.857 bonds (distance) P-C4' energy: -106.052 flat angles C4'-P-C4' energy: -139.301 flat angles P-C4'-P energy: -104.797 tors. eta vs tors. theta energy: -203.659 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1984.163140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.163140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.361671 (E_RNA) where: Base-Base interactions energy: -1390.093 where: short stacking energy: -564.034 Base-Backbone interact. energy: -3.579 local terms energy: -593.689790 where: bonds (distance) C4'-P energy: -87.458 bonds (distance) P-C4' energy: -118.846 flat angles C4'-P-C4' energy: -128.374 flat angles P-C4'-P energy: -86.803 tors. eta vs tors. theta energy: -172.209 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1908.580838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.580838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.962496 (E_RNA) where: Base-Base interactions energy: -1314.066 where: short stacking energy: -552.134 Base-Backbone interact. energy: -1.533 local terms energy: -594.363613 where: bonds (distance) C4'-P energy: -96.925 bonds (distance) P-C4' energy: -119.142 flat angles C4'-P-C4' energy: -125.440 flat angles P-C4'-P energy: -74.304 tors. eta vs tors. theta energy: -178.551 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: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1823.080891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.080891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.493389 (E_RNA) where: Base-Base interactions energy: -1251.276 where: short stacking energy: -530.820 Base-Backbone interact. energy: -2.104 local terms energy: -572.113833 where: bonds (distance) C4'-P energy: -93.139 bonds (distance) P-C4' energy: -119.859 flat angles C4'-P-C4' energy: -117.791 flat angles P-C4'-P energy: -85.160 tors. eta vs tors. theta energy: -156.164 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1749.281414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.281414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.239563 (E_RNA) where: Base-Base interactions energy: -1197.634 where: short stacking energy: -491.041 Base-Backbone interact. energy: -2.561 local terms energy: -552.045140 where: bonds (distance) C4'-P energy: -110.060 bonds (distance) P-C4' energy: -87.582 flat angles C4'-P-C4' energy: -117.184 flat angles P-C4'-P energy: -81.874 tors. eta vs tors. theta energy: -155.346 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: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1747.606506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.606506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.095640 (E_RNA) where: Base-Base interactions energy: -1201.827 where: short stacking energy: -498.950 Base-Backbone interact. energy: 4.149 local terms energy: -554.417489 where: bonds (distance) C4'-P energy: -77.610 bonds (distance) P-C4' energy: -107.243 flat angles C4'-P-C4' energy: -132.323 flat angles P-C4'-P energy: -79.479 tors. eta vs tors. theta energy: -157.762 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: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1564.777805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.777805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.443949 (E_RNA) where: Base-Base interactions energy: -1045.966 where: short stacking energy: -459.155 Base-Backbone interact. energy: -0.769 local terms energy: -520.708808 where: bonds (distance) C4'-P energy: -90.693 bonds (distance) P-C4' energy: -87.629 flat angles C4'-P-C4' energy: -127.014 flat angles P-C4'-P energy: -75.118 tors. eta vs tors. theta energy: -140.254 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1512.283950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.283950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.739838 (E_RNA) where: Base-Base interactions energy: -1020.913 where: short stacking energy: -398.628 Base-Backbone interact. energy: 1.375 local terms energy: -496.200987 where: bonds (distance) C4'-P energy: -97.081 bonds (distance) P-C4' energy: -102.658 flat angles C4'-P-C4' energy: -98.246 flat angles P-C4'-P energy: -72.761 tors. eta vs tors. theta energy: -125.454 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2226.212806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.212806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.030888 (E_RNA) where: Base-Base interactions energy: -1530.131 where: short stacking energy: -665.127 Base-Backbone interact. energy: 5.719 local terms energy: -702.618168 where: bonds (distance) C4'-P energy: -122.329 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -143.313 flat angles P-C4'-P energy: -98.261 tors. eta vs tors. theta energy: -215.765 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2093.582420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.582420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.486612 (E_RNA) where: Base-Base interactions energy: -1427.939 where: short stacking energy: -603.934 Base-Backbone interact. energy: -5.453 local terms energy: -663.094929 where: bonds (distance) C4'-P energy: -124.844 bonds (distance) P-C4' energy: -121.555 flat angles C4'-P-C4' energy: -128.846 flat angles P-C4'-P energy: -96.836 tors. eta vs tors. theta energy: -191.015 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2128.079653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.079653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.213245 (E_RNA) where: Base-Base interactions energy: -1463.012 where: short stacking energy: -622.193 Base-Backbone interact. energy: -2.400 local terms energy: -665.801289 where: bonds (distance) C4'-P energy: -109.995 bonds (distance) P-C4' energy: -120.460 flat angles C4'-P-C4' energy: -135.672 flat angles P-C4'-P energy: -94.976 tors. eta vs tors. theta energy: -204.698 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2004.834394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.834394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.362363 (E_RNA) where: Base-Base interactions energy: -1371.627 where: short stacking energy: -565.905 Base-Backbone interact. energy: -0.990 local terms energy: -635.745751 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -123.484 flat angles C4'-P-C4' energy: -116.933 flat angles P-C4'-P energy: -89.711 tors. eta vs tors. theta energy: -183.395 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1878.386566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.386566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.057609 (E_RNA) where: Base-Base interactions energy: -1272.026 where: short stacking energy: -521.952 Base-Backbone interact. energy: -2.139 local terms energy: -606.892783 where: bonds (distance) C4'-P energy: -107.446 bonds (distance) P-C4' energy: -113.335 flat angles C4'-P-C4' energy: -124.541 flat angles P-C4'-P energy: -92.515 tors. eta vs tors. theta energy: -169.055 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1813.765432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.765432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.889358 (E_RNA) where: Base-Base interactions energy: -1241.631 where: short stacking energy: -527.639 Base-Backbone interact. energy: -2.350 local terms energy: -572.908953 where: bonds (distance) C4'-P energy: -102.177 bonds (distance) P-C4' energy: -120.922 flat angles C4'-P-C4' energy: -125.021 flat angles P-C4'-P energy: -68.802 tors. eta vs tors. theta energy: -155.988 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: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1763.750089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.750089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.913028 (E_RNA) where: Base-Base interactions energy: -1194.835 where: short stacking energy: -494.346 Base-Backbone interact. energy: -0.466 local terms energy: -572.611735 where: bonds (distance) C4'-P energy: -98.194 bonds (distance) P-C4' energy: -110.741 flat angles C4'-P-C4' energy: -124.654 flat angles P-C4'-P energy: -85.596 tors. eta vs tors. theta energy: -153.427 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1690.765029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.765029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.118323 (E_RNA) where: Base-Base interactions energy: -1168.319 where: short stacking energy: -497.195 Base-Backbone interact. energy: -3.168 local terms energy: -525.631114 where: bonds (distance) C4'-P energy: -90.419 bonds (distance) P-C4' energy: -110.902 flat angles C4'-P-C4' energy: -120.866 flat angles P-C4'-P energy: -67.847 tors. eta vs tors. theta energy: -135.597 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1558.479981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.479981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.140653 (E_RNA) where: Base-Base interactions energy: -1046.861 where: short stacking energy: -439.461 Base-Backbone interact. energy: -1.489 local terms energy: -512.790078 where: bonds (distance) C4'-P energy: -105.378 bonds (distance) P-C4' energy: -104.146 flat angles C4'-P-C4' energy: -107.995 flat angles P-C4'-P energy: -69.904 tors. eta vs tors. theta energy: -125.366 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1491.609648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.609648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.221217 (E_RNA) where: Base-Base interactions energy: -1002.714 where: short stacking energy: -402.365 Base-Backbone interact. energy: -1.635 local terms energy: -490.871968 where: bonds (distance) C4'-P energy: -100.488 bonds (distance) P-C4' energy: -97.304 flat angles C4'-P-C4' energy: -132.581 flat angles P-C4'-P energy: -54.116 tors. eta vs tors. theta energy: -106.383 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2258.184576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.184576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.379657 (E_RNA) where: Base-Base interactions energy: -1573.625 where: short stacking energy: -646.887 Base-Backbone interact. energy: -2.599 local terms energy: -685.155839 where: bonds (distance) C4'-P energy: -121.421 bonds (distance) P-C4' energy: -117.737 flat angles C4'-P-C4' energy: -138.571 flat angles P-C4'-P energy: -92.031 tors. eta vs tors. theta energy: -215.396 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2172.051185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.051185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.741628 (E_RNA) where: Base-Base interactions energy: -1479.170 where: short stacking energy: -634.140 Base-Backbone interact. energy: -0.591 local terms energy: -694.981200 where: bonds (distance) C4'-P energy: -118.296 bonds (distance) P-C4' energy: -129.321 flat angles C4'-P-C4' energy: -132.438 flat angles P-C4'-P energy: -103.220 tors. eta vs tors. theta energy: -211.707 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2052.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.443341 (E_RNA) where: Base-Base interactions energy: -1394.858 where: short stacking energy: -563.406 Base-Backbone interact. energy: -3.610 local terms energy: -656.975123 where: bonds (distance) C4'-P energy: -123.331 bonds (distance) P-C4' energy: -126.868 flat angles C4'-P-C4' energy: -136.262 flat angles P-C4'-P energy: -89.730 tors. eta vs tors. theta energy: -180.784 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2017.556484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.556484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.934781 (E_RNA) where: Base-Base interactions energy: -1370.856 where: short stacking energy: -583.908 Base-Backbone interact. energy: -0.262 local terms energy: -648.816987 where: bonds (distance) C4'-P energy: -113.946 bonds (distance) P-C4' energy: -123.979 flat angles C4'-P-C4' energy: -134.746 flat angles P-C4'-P energy: -90.078 tors. eta vs tors. theta energy: -186.069 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1888.796686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.796686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.729063 (E_RNA) where: Base-Base interactions energy: -1279.382 where: short stacking energy: -531.860 Base-Backbone interact. energy: -1.661 local terms energy: -612.685486 where: bonds (distance) C4'-P energy: -102.368 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -134.981 flat angles P-C4'-P energy: -81.037 tors. eta vs tors. theta energy: -172.039 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: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1795.464543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.464543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.621325 (E_RNA) where: Base-Base interactions energy: -1229.685 where: short stacking energy: -513.832 Base-Backbone interact. energy: -1.364 local terms energy: -567.571563 where: bonds (distance) C4'-P energy: -94.308 bonds (distance) P-C4' energy: -115.271 flat angles C4'-P-C4' energy: -131.222 flat angles P-C4'-P energy: -76.069 tors. eta vs tors. theta energy: -150.702 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1720.252439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.484021 (E_RNA) where: Base-Base interactions energy: -1153.764 where: short stacking energy: -479.304 Base-Backbone interact. energy: -1.984 local terms energy: -566.735958 where: bonds (distance) C4'-P energy: -106.919 bonds (distance) P-C4' energy: -118.136 flat angles C4'-P-C4' energy: -109.043 flat angles P-C4'-P energy: -83.782 tors. eta vs tors. theta energy: -148.857 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: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1732.490241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.490241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.420476 (E_RNA) where: Base-Base interactions energy: -1230.747 where: short stacking energy: -521.397 Base-Backbone interact. energy: 7.089 local terms energy: -511.763237 where: bonds (distance) C4'-P energy: -91.426 bonds (distance) P-C4' energy: -97.502 flat angles C4'-P-C4' energy: -102.210 flat angles P-C4'-P energy: -61.450 tors. eta vs tors. theta energy: -159.176 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1566.819298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.819298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.470183 (E_RNA) where: Base-Base interactions energy: -1065.767 where: short stacking energy: -432.949 Base-Backbone interact. energy: -2.138 local terms energy: -501.565501 where: bonds (distance) C4'-P energy: -102.399 bonds (distance) P-C4' energy: -80.929 flat angles C4'-P-C4' energy: -116.337 flat angles P-C4'-P energy: -72.428 tors. eta vs tors. theta energy: -129.472 Dist. restrs. and SS energy: 2.651 (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: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1449.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.555050 (E_RNA) where: Base-Base interactions energy: -980.534 where: short stacking energy: -394.486 Base-Backbone interact. energy: -2.473 local terms energy: -470.547769 where: bonds (distance) C4'-P energy: -80.775 bonds (distance) P-C4' energy: -118.744 flat angles C4'-P-C4' energy: -102.173 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -104.089 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2253.900272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.900272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.370902 (E_RNA) where: Base-Base interactions energy: -1553.599 where: short stacking energy: -648.155 Base-Backbone interact. energy: -1.312 local terms energy: -701.459678 where: bonds (distance) C4'-P energy: -133.880 bonds (distance) P-C4' energy: -122.327 flat angles C4'-P-C4' energy: -141.570 flat angles P-C4'-P energy: -93.086 tors. eta vs tors. theta energy: -210.597 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2157.566045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.566045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.352594 (E_RNA) where: Base-Base interactions energy: -1472.008 where: short stacking energy: -628.708 Base-Backbone interact. energy: -2.512 local terms energy: -685.832869 where: bonds (distance) C4'-P energy: -121.206 bonds (distance) P-C4' energy: -126.227 flat angles C4'-P-C4' energy: -130.458 flat angles P-C4'-P energy: -101.145 tors. eta vs tors. theta energy: -206.796 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2040.132611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.132611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.182551 (E_RNA) where: Base-Base interactions energy: -1412.381 where: short stacking energy: -579.837 Base-Backbone interact. energy: -2.002 local terms energy: -628.798767 where: bonds (distance) C4'-P energy: -109.982 bonds (distance) P-C4' energy: -120.904 flat angles C4'-P-C4' energy: -129.013 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -179.649 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: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1985.986601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.986601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.561564 (E_RNA) where: Base-Base interactions energy: -1381.774 where: short stacking energy: -556.688 Base-Backbone interact. energy: 2.147 local terms energy: -609.935096 where: bonds (distance) C4'-P energy: -110.968 bonds (distance) P-C4' energy: -116.736 flat angles C4'-P-C4' energy: -134.550 flat angles P-C4'-P energy: -80.572 tors. eta vs tors. theta energy: -167.109 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1938.209704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.209704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.252061 (E_RNA) where: Base-Base interactions energy: -1311.273 where: short stacking energy: -567.756 Base-Backbone interact. energy: 0.677 local terms energy: -630.656448 where: bonds (distance) C4'-P energy: -99.527 bonds (distance) P-C4' energy: -120.645 flat angles C4'-P-C4' energy: -135.885 flat angles P-C4'-P energy: -92.308 tors. eta vs tors. theta energy: -182.292 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: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1835.994579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.994579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.349348 (E_RNA) where: Base-Base interactions energy: -1268.099 where: short stacking energy: -554.630 Base-Backbone interact. energy: -2.140 local terms energy: -569.109982 where: bonds (distance) C4'-P energy: -93.448 bonds (distance) P-C4' energy: -114.883 flat angles C4'-P-C4' energy: -128.012 flat angles P-C4'-P energy: -79.722 tors. eta vs tors. theta energy: -153.046 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1756.477888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.477888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.723028 (E_RNA) where: Base-Base interactions energy: -1216.255 where: short stacking energy: -506.549 Base-Backbone interact. energy: -2.314 local terms energy: -540.153717 where: bonds (distance) C4'-P energy: -86.459 bonds (distance) P-C4' energy: -106.757 flat angles C4'-P-C4' energy: -112.116 flat angles P-C4'-P energy: -79.191 tors. eta vs tors. theta energy: -155.631 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1746.947816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.947816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.483389 (E_RNA) where: Base-Base interactions energy: -1182.844 where: short stacking energy: -490.678 Base-Backbone interact. energy: -3.224 local terms energy: -563.415145 where: bonds (distance) C4'-P energy: -118.594 bonds (distance) P-C4' energy: -110.095 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -77.757 tors. eta vs tors. theta energy: -135.134 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: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1571.881536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.881536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.696891 (E_RNA) where: Base-Base interactions energy: -1050.607 where: short stacking energy: -431.578 Base-Backbone interact. energy: 0.659 local terms energy: -527.749112 where: bonds (distance) C4'-P energy: -103.258 bonds (distance) P-C4' energy: -121.891 flat angles C4'-P-C4' energy: -106.860 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -126.894 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1507.568426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.568426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.965833 (E_RNA) where: Base-Base interactions energy: -1049.804 where: short stacking energy: -420.697 Base-Backbone interact. energy: -2.371 local terms energy: -463.791009 where: bonds (distance) C4'-P energy: -75.360 bonds (distance) P-C4' energy: -88.069 flat angles C4'-P-C4' energy: -112.373 flat angles P-C4'-P energy: -66.097 tors. eta vs tors. theta energy: -121.892 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2250.439013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.439013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.436196 (E_RNA) where: Base-Base interactions energy: -1575.572 where: short stacking energy: -658.764 Base-Backbone interact. energy: -0.891 local terms energy: -675.972954 where: bonds (distance) C4'-P energy: -111.826 bonds (distance) P-C4' energy: -118.194 flat angles C4'-P-C4' energy: -136.412 flat angles P-C4'-P energy: -99.539 tors. eta vs tors. theta energy: -210.001 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: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2192.344995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.344995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.634406 (E_RNA) where: Base-Base interactions energy: -1489.900 where: short stacking energy: -660.933 Base-Backbone interact. energy: 4.411 local terms energy: -709.145632 where: bonds (distance) C4'-P energy: -127.893 bonds (distance) P-C4' energy: -116.477 flat angles C4'-P-C4' energy: -147.400 flat angles P-C4'-P energy: -101.638 tors. eta vs tors. theta energy: -215.738 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2109.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.615127 (E_RNA) where: Base-Base interactions energy: -1457.237 where: short stacking energy: -613.798 Base-Backbone interact. energy: -2.039 local terms energy: -653.339285 where: bonds (distance) C4'-P energy: -108.155 bonds (distance) P-C4' energy: -127.226 flat angles C4'-P-C4' energy: -139.084 flat angles P-C4'-P energy: -88.090 tors. eta vs tors. theta energy: -190.784 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: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1980.808015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.808015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.140250 (E_RNA) where: Base-Base interactions energy: -1376.932 where: short stacking energy: -571.901 Base-Backbone interact. energy: -1.060 local terms energy: -607.148072 where: bonds (distance) C4'-P energy: -108.710 bonds (distance) P-C4' energy: -111.700 flat angles C4'-P-C4' energy: -132.490 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -181.465 Dist. restrs. and SS energy: 4.332 (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: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1954.257258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.257258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.621894 (E_RNA) where: Base-Base interactions energy: -1315.948 where: short stacking energy: -564.124 Base-Backbone interact. energy: -2.645 local terms energy: -639.028374 where: bonds (distance) C4'-P energy: -127.320 bonds (distance) P-C4' energy: -111.452 flat angles C4'-P-C4' energy: -118.778 flat angles P-C4'-P energy: -87.420 tors. eta vs tors. theta energy: -194.059 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1807.597128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.597128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.679968 (E_RNA) where: Base-Base interactions energy: -1273.881 where: short stacking energy: -512.435 Base-Backbone interact. energy: -1.712 local terms energy: -538.086876 where: bonds (distance) C4'-P energy: -104.160 bonds (distance) P-C4' energy: -92.416 flat angles C4'-P-C4' energy: -98.743 flat angles P-C4'-P energy: -75.611 tors. eta vs tors. theta energy: -167.157 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1841.595252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.595252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.402178 (E_RNA) where: Base-Base interactions energy: -1231.038 where: short stacking energy: -499.804 Base-Backbone interact. energy: -3.244 local terms energy: -611.120082 where: bonds (distance) C4'-P energy: -107.931 bonds (distance) P-C4' energy: -112.098 flat angles C4'-P-C4' energy: -128.501 flat angles P-C4'-P energy: -93.325 tors. eta vs tors. theta energy: -169.265 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1709.368505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.368505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.547646 (E_RNA) where: Base-Base interactions energy: -1158.895 where: short stacking energy: -488.783 Base-Backbone interact. energy: -3.123 local terms energy: -550.530271 where: bonds (distance) C4'-P energy: -109.921 bonds (distance) P-C4' energy: -105.651 flat angles C4'-P-C4' energy: -122.594 flat angles P-C4'-P energy: -67.640 tors. eta vs tors. theta energy: -144.723 Dist. restrs. and SS energy: 3.179 (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: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1591.696199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.696199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.500831 (E_RNA) where: Base-Base interactions energy: -1110.318 where: short stacking energy: -458.743 Base-Backbone interact. energy: -4.200 local terms energy: -480.982927 where: bonds (distance) C4'-P energy: -76.772 bonds (distance) P-C4' energy: -83.810 flat angles C4'-P-C4' energy: -117.921 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -146.968 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1500.035235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.035235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.399342 (E_RNA) where: Base-Base interactions energy: -1015.856 where: short stacking energy: -417.688 Base-Backbone interact. energy: -1.187 local terms energy: -490.356283 where: bonds (distance) C4'-P energy: -95.868 bonds (distance) P-C4' energy: -92.718 flat angles C4'-P-C4' energy: -119.699 flat angles P-C4'-P energy: -68.766 tors. eta vs tors. theta energy: -113.306 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2219.604927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.604927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.454888 (E_RNA) where: Base-Base interactions energy: -1538.571 where: short stacking energy: -653.170 Base-Backbone interact. energy: 1.222 local terms energy: -684.106013 where: bonds (distance) C4'-P energy: -113.379 bonds (distance) P-C4' energy: -105.003 flat angles C4'-P-C4' energy: -149.600 flat angles P-C4'-P energy: -100.001 tors. eta vs tors. theta energy: -216.123 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: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2216.873883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.873883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.853943 (E_RNA) where: Base-Base interactions energy: -1513.719 where: short stacking energy: -647.650 Base-Backbone interact. energy: -0.942 local terms energy: -704.193274 where: bonds (distance) C4'-P energy: -118.779 bonds (distance) P-C4' energy: -139.568 flat angles C4'-P-C4' energy: -140.881 flat angles P-C4'-P energy: -95.673 tors. eta vs tors. theta energy: -209.293 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2088.679357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.679357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.881124 (E_RNA) where: Base-Base interactions energy: -1452.620 where: short stacking energy: -609.891 Base-Backbone interact. energy: -0.300 local terms energy: -638.961301 where: bonds (distance) C4'-P energy: -102.693 bonds (distance) P-C4' energy: -117.434 flat angles C4'-P-C4' energy: -131.423 flat angles P-C4'-P energy: -95.634 tors. eta vs tors. theta energy: -191.778 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: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2045.651706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.651706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.038783 (E_RNA) where: Base-Base interactions energy: -1412.326 where: short stacking energy: -567.635 Base-Backbone interact. energy: -0.388 local terms energy: -635.324896 where: bonds (distance) C4'-P energy: -102.858 bonds (distance) P-C4' energy: -128.575 flat angles C4'-P-C4' energy: -139.837 flat angles P-C4'-P energy: -82.472 tors. eta vs tors. theta energy: -181.582 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1945.181148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.181148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.960653 (E_RNA) where: Base-Base interactions energy: -1331.175 where: short stacking energy: -570.469 Base-Backbone interact. energy: -1.547 local terms energy: -616.239160 where: bonds (distance) C4'-P energy: -114.525 bonds (distance) P-C4' energy: -110.941 flat angles C4'-P-C4' energy: -129.170 flat angles P-C4'-P energy: -86.646 tors. eta vs tors. theta energy: -174.958 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1830.965543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.965543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.056897 (E_RNA) where: Base-Base interactions energy: -1268.248 where: short stacking energy: -543.816 Base-Backbone interact. energy: 1.194 local terms energy: -569.003151 where: bonds (distance) C4'-P energy: -81.137 bonds (distance) P-C4' energy: -106.785 flat angles C4'-P-C4' energy: -133.874 flat angles P-C4'-P energy: -79.258 tors. eta vs tors. theta energy: -167.950 Dist. restrs. and SS energy: 5.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1747.903515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.903515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.163271 (E_RNA) where: Base-Base interactions energy: -1181.069 where: short stacking energy: -510.054 Base-Backbone interact. energy: -1.553 local terms energy: -568.541615 where: bonds (distance) C4'-P energy: -105.485 bonds (distance) P-C4' energy: -112.100 flat angles C4'-P-C4' energy: -125.079 flat angles P-C4'-P energy: -77.810 tors. eta vs tors. theta energy: -148.068 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1770.481828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.481828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.439140 (E_RNA) where: Base-Base interactions energy: -1217.007 where: short stacking energy: -515.676 Base-Backbone interact. energy: -1.391 local terms energy: -557.040929 where: bonds (distance) C4'-P energy: -84.404 bonds (distance) P-C4' energy: -112.266 flat angles C4'-P-C4' energy: -115.869 flat angles P-C4'-P energy: -66.098 tors. eta vs tors. theta energy: -178.404 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1564.937099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.937099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.028872 (E_RNA) where: Base-Base interactions energy: -1058.803 where: short stacking energy: -435.441 Base-Backbone interact. energy: -2.870 local terms energy: -506.355506 where: bonds (distance) C4'-P energy: -94.696 bonds (distance) P-C4' energy: -99.897 flat angles C4'-P-C4' energy: -111.718 flat angles P-C4'-P energy: -74.566 tors. eta vs tors. theta energy: -125.479 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1502.480695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.480695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.390868 (E_RNA) where: Base-Base interactions energy: -1018.096 where: short stacking energy: -403.263 Base-Backbone interact. energy: -3.497 local terms energy: -484.798135 where: bonds (distance) C4'-P energy: -115.304 bonds (distance) P-C4' energy: -97.320 flat angles C4'-P-C4' energy: -103.785 flat angles P-C4'-P energy: -65.046 tors. eta vs tors. theta energy: -103.343 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2210.694421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.694421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.526386 (E_RNA) where: Base-Base interactions energy: -1518.892 where: short stacking energy: -639.401 Base-Backbone interact. energy: -0.702 local terms energy: -693.932941 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -130.099 flat angles C4'-P-C4' energy: -148.465 flat angles P-C4'-P energy: -90.832 tors. eta vs tors. theta energy: -213.370 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2219.530306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.530306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.953467 (E_RNA) where: Base-Base interactions energy: -1516.653 where: short stacking energy: -638.536 Base-Backbone interact. energy: -0.607 local terms energy: -705.693115 where: bonds (distance) C4'-P energy: -123.111 bonds (distance) P-C4' energy: -127.530 flat angles C4'-P-C4' energy: -154.610 flat angles P-C4'-P energy: -97.247 tors. eta vs tors. theta energy: -203.196 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: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2087.597241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.597241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.600036 (E_RNA) where: Base-Base interactions energy: -1442.978 where: short stacking energy: -572.405 Base-Backbone interact. energy: -1.959 local terms energy: -646.663116 where: bonds (distance) C4'-P energy: -98.235 bonds (distance) P-C4' energy: -116.100 flat angles C4'-P-C4' energy: -140.440 flat angles P-C4'-P energy: -97.489 tors. eta vs tors. theta energy: -194.398 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: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2021.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.025426 (E_RNA) where: Base-Base interactions energy: -1404.096 where: short stacking energy: -576.179 Base-Backbone interact. energy: -2.349 local terms energy: -623.580875 where: bonds (distance) C4'-P energy: -114.682 bonds (distance) P-C4' energy: -99.802 flat angles C4'-P-C4' energy: -137.703 flat angles P-C4'-P energy: -84.899 tors. eta vs tors. theta energy: -186.495 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1927.089744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.089744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.465401 (E_RNA) where: Base-Base interactions energy: -1343.341 where: short stacking energy: -550.342 Base-Backbone interact. energy: -2.133 local terms energy: -584.991806 where: bonds (distance) C4'-P energy: -114.929 bonds (distance) P-C4' energy: -99.263 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -171.298 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: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1789.328559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.328559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.886624 (E_RNA) where: Base-Base interactions energy: -1214.645 where: short stacking energy: -514.265 Base-Backbone interact. energy: -4.118 local terms energy: -573.123580 where: bonds (distance) C4'-P energy: -100.916 bonds (distance) P-C4' energy: -102.091 flat angles C4'-P-C4' energy: -121.373 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -160.716 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1755.547821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.547821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.690842 (E_RNA) where: Base-Base interactions energy: -1196.326 where: short stacking energy: -499.859 Base-Backbone interact. energy: 1.557 local terms energy: -566.921652 where: bonds (distance) C4'-P energy: -117.155 bonds (distance) P-C4' energy: -94.646 flat angles C4'-P-C4' energy: -112.391 flat angles P-C4'-P energy: -87.328 tors. eta vs tors. theta energy: -155.403 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1761.208745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.208745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.637357 (E_RNA) where: Base-Base interactions energy: -1214.165 where: short stacking energy: -495.282 Base-Backbone interact. energy: -1.191 local terms energy: -549.280647 where: bonds (distance) C4'-P energy: -95.438 bonds (distance) P-C4' energy: -109.704 flat angles C4'-P-C4' energy: -108.588 flat angles P-C4'-P energy: -75.179 tors. eta vs tors. theta energy: -160.371 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: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1587.292907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.292907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.609630 (E_RNA) where: Base-Base interactions energy: -1059.984 where: short stacking energy: -425.461 Base-Backbone interact. energy: -1.990 local terms energy: -528.635729 where: bonds (distance) C4'-P energy: -105.851 bonds (distance) P-C4' energy: -111.742 flat angles C4'-P-C4' energy: -116.135 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -126.217 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: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1503.674276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.674276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.319819 (E_RNA) where: Base-Base interactions energy: -1037.596 where: short stacking energy: -423.279 Base-Backbone interact. energy: -0.736 local terms energy: -472.987246 where: bonds (distance) C4'-P energy: -96.609 bonds (distance) P-C4' energy: -94.684 flat angles C4'-P-C4' energy: -96.507 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -126.132 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2220.639607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.639607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.136851 (E_RNA) where: Base-Base interactions energy: -1523.624 where: short stacking energy: -647.779 Base-Backbone interact. energy: -2.544 local terms energy: -696.968089 where: bonds (distance) C4'-P energy: -112.730 bonds (distance) P-C4' energy: -123.085 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -110.285 tors. eta vs tors. theta energy: -211.973 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2211.584346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.584346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.839438 (E_RNA) where: Base-Base interactions energy: -1526.699 where: short stacking energy: -641.874 Base-Backbone interact. energy: -2.425 local terms energy: -685.715946 where: bonds (distance) C4'-P energy: -121.916 bonds (distance) P-C4' energy: -122.855 flat angles C4'-P-C4' energy: -142.150 flat angles P-C4'-P energy: -94.234 tors. eta vs tors. theta energy: -204.561 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2074.339259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.339259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.529659 (E_RNA) where: Base-Base interactions energy: -1417.562 where: short stacking energy: -607.625 Base-Backbone interact. energy: -1.744 local terms energy: -662.223613 where: bonds (distance) C4'-P energy: -122.912 bonds (distance) P-C4' energy: -122.207 flat angles C4'-P-C4' energy: -137.918 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -184.018 Dist. restrs. and SS energy: 7.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2034.542649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.542649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.103394 (E_RNA) where: Base-Base interactions energy: -1377.081 where: short stacking energy: -559.768 Base-Backbone interact. energy: -0.793 local terms energy: -659.229633 where: bonds (distance) C4'-P energy: -125.082 bonds (distance) P-C4' energy: -117.889 flat angles C4'-P-C4' energy: -134.227 flat angles P-C4'-P energy: -94.864 tors. eta vs tors. theta energy: -187.168 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1913.161335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.934354 (E_RNA) where: Base-Base interactions energy: -1296.570 where: short stacking energy: -525.892 Base-Backbone interact. energy: -2.808 local terms energy: -616.555896 where: bonds (distance) C4'-P energy: -112.630 bonds (distance) P-C4' energy: -113.519 flat angles C4'-P-C4' energy: -128.206 flat angles P-C4'-P energy: -88.135 tors. eta vs tors. theta energy: -174.066 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1805.582144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.582144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.767056 (E_RNA) where: Base-Base interactions energy: -1263.963 where: short stacking energy: -515.401 Base-Backbone interact. energy: -1.383 local terms energy: -543.420936 where: bonds (distance) C4'-P energy: -92.732 bonds (distance) P-C4' energy: -103.287 flat angles C4'-P-C4' energy: -106.930 flat angles P-C4'-P energy: -83.798 tors. eta vs tors. theta energy: -156.674 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: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1774.630071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.630071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.216685 (E_RNA) where: Base-Base interactions energy: -1208.038 where: short stacking energy: -503.236 Base-Backbone interact. energy: 2.492 local terms energy: -572.671056 where: bonds (distance) C4'-P energy: -101.028 bonds (distance) P-C4' energy: -99.719 flat angles C4'-P-C4' energy: -121.860 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -165.437 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1742.125307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.125307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.916439 (E_RNA) where: Base-Base interactions energy: -1208.653 where: short stacking energy: -490.802 Base-Backbone interact. energy: -0.411 local terms energy: -541.852244 where: bonds (distance) C4'-P energy: -77.273 bonds (distance) P-C4' energy: -107.234 flat angles C4'-P-C4' energy: -121.747 flat angles P-C4'-P energy: -85.627 tors. eta vs tors. theta energy: -149.971 Dist. restrs. and SS energy: 8.791 (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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1602.622104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.622104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.141182 (E_RNA) where: Base-Base interactions energy: -1130.023 where: short stacking energy: -447.461 Base-Backbone interact. energy: 0.559 local terms energy: -478.676676 where: bonds (distance) C4'-P energy: -92.989 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -109.644 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -140.449 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1494.174150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.174150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.611122 (E_RNA) where: Base-Base interactions energy: -1056.967 where: short stacking energy: -438.420 Base-Backbone interact. energy: 4.924 local terms energy: -449.568212 where: bonds (distance) C4'-P energy: -91.476 bonds (distance) P-C4' energy: -98.207 flat angles C4'-P-C4' energy: -83.382 flat angles P-C4'-P energy: -58.043 tors. eta vs tors. theta energy: -118.461 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2226.364825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.364825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.092730 (E_RNA) where: Base-Base interactions energy: -1529.642 where: short stacking energy: -650.239 Base-Backbone interact. energy: -3.013 local terms energy: -696.437834 where: bonds (distance) C4'-P energy: -120.974 bonds (distance) P-C4' energy: -118.657 flat angles C4'-P-C4' energy: -142.182 flat angles P-C4'-P energy: -103.420 tors. eta vs tors. theta energy: -211.206 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2198.519379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.519379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.936002 (E_RNA) where: Base-Base interactions energy: -1538.117 where: short stacking energy: -663.940 Base-Backbone interact. energy: -4.607 local terms energy: -658.211875 where: bonds (distance) C4'-P energy: -111.266 bonds (distance) P-C4' energy: -117.199 flat angles C4'-P-C4' energy: -129.422 flat angles P-C4'-P energy: -93.233 tors. eta vs tors. theta energy: -207.092 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2060.093360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.093360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.443777 (E_RNA) where: Base-Base interactions energy: -1439.460 where: short stacking energy: -593.273 Base-Backbone interact. energy: -0.394 local terms energy: -622.589868 where: bonds (distance) C4'-P energy: -116.512 bonds (distance) P-C4' energy: -102.397 flat angles C4'-P-C4' energy: -140.946 flat angles P-C4'-P energy: -79.243 tors. eta vs tors. theta energy: -183.492 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: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2071.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.730295 (E_RNA) where: Base-Base interactions energy: -1434.099 where: short stacking energy: -622.212 Base-Backbone interact. energy: 1.767 local terms energy: -642.398715 where: bonds (distance) C4'-P energy: -111.957 bonds (distance) P-C4' energy: -123.743 flat angles C4'-P-C4' energy: -128.694 flat angles P-C4'-P energy: -89.031 tors. eta vs tors. theta energy: -188.973 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: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1919.296736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.296736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.227541 (E_RNA) where: Base-Base interactions energy: -1327.127 where: short stacking energy: -555.375 Base-Backbone interact. energy: -1.820 local terms energy: -596.279619 where: bonds (distance) C4'-P energy: -115.037 bonds (distance) P-C4' energy: -121.512 flat angles C4'-P-C4' energy: -123.176 flat angles P-C4'-P energy: -77.202 tors. eta vs tors. theta energy: -159.353 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1817.558076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.558076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.511436 (E_RNA) where: Base-Base interactions energy: -1236.120 where: short stacking energy: -501.571 Base-Backbone interact. energy: 0.647 local terms energy: -586.038926 where: bonds (distance) C4'-P energy: -100.963 bonds (distance) P-C4' energy: -124.688 flat angles C4'-P-C4' energy: -122.826 flat angles P-C4'-P energy: -82.046 tors. eta vs tors. theta energy: -155.517 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1777.372401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.372401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.014515 (E_RNA) where: Base-Base interactions energy: -1209.840 where: short stacking energy: -485.390 Base-Backbone interact. energy: -2.945 local terms energy: -568.228964 where: bonds (distance) C4'-P energy: -98.964 bonds (distance) P-C4' energy: -110.050 flat angles C4'-P-C4' energy: -131.602 flat angles P-C4'-P energy: -77.757 tors. eta vs tors. theta energy: -149.855 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1666.589792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.589792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.867973 (E_RNA) where: Base-Base interactions energy: -1133.306 where: short stacking energy: -471.888 Base-Backbone interact. energy: 0.251 local terms energy: -536.813526 where: bonds (distance) C4'-P energy: -97.005 bonds (distance) P-C4' energy: -91.463 flat angles C4'-P-C4' energy: -126.437 flat angles P-C4'-P energy: -75.609 tors. eta vs tors. theta energy: -146.300 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1643.767261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.767261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.753164 (E_RNA) where: Base-Base interactions energy: -1131.887 where: short stacking energy: -465.540 Base-Backbone interact. energy: -2.038 local terms energy: -512.827910 where: bonds (distance) C4'-P energy: -96.439 bonds (distance) P-C4' energy: -95.183 flat angles C4'-P-C4' energy: -113.596 flat angles P-C4'-P energy: -76.023 tors. eta vs tors. theta energy: -131.587 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1543.624979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.624979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.392117 (E_RNA) where: Base-Base interactions energy: -1061.793 where: short stacking energy: -429.436 Base-Backbone interact. energy: -2.481 local terms energy: -486.118183 where: bonds (distance) C4'-P energy: -97.996 bonds (distance) P-C4' energy: -83.921 flat angles C4'-P-C4' energy: -108.540 flat angles P-C4'-P energy: -76.576 tors. eta vs tors. theta energy: -119.085 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2230.248833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.248833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.342515 (E_RNA) where: Base-Base interactions energy: -1530.290 where: short stacking energy: -632.006 Base-Backbone interact. energy: -1.921 local terms energy: -700.131246 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -125.720 flat angles C4'-P-C4' energy: -149.371 flat angles P-C4'-P energy: -97.126 tors. eta vs tors. theta energy: -208.954 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2202.965975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.965975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.402885 (E_RNA) where: Base-Base interactions energy: -1495.147 where: short stacking energy: -637.106 Base-Backbone interact. energy: -4.822 local terms energy: -705.434202 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -112.286 flat angles C4'-P-C4' energy: -154.051 flat angles P-C4'-P energy: -96.944 tors. eta vs tors. theta energy: -214.384 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2062.828797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.478280 (E_RNA) where: Base-Base interactions energy: -1406.039 where: short stacking energy: -587.210 Base-Backbone interact. energy: -1.603 local terms energy: -660.836536 where: bonds (distance) C4'-P energy: -120.263 bonds (distance) P-C4' energy: -117.774 flat angles C4'-P-C4' energy: -145.346 flat angles P-C4'-P energy: -91.293 tors. eta vs tors. theta energy: -186.160 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2034.480402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.480402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.558316 (E_RNA) where: Base-Base interactions energy: -1381.003 where: short stacking energy: -583.745 Base-Backbone interact. energy: -3.172 local terms energy: -653.382885 where: bonds (distance) C4'-P energy: -111.856 bonds (distance) P-C4' energy: -127.603 flat angles C4'-P-C4' energy: -137.621 flat angles P-C4'-P energy: -89.126 tors. eta vs tors. theta energy: -187.177 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: 376 Temperature: 1.100000 Total energy: -1901.916813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.916813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.114402 (E_RNA) where: Base-Base interactions energy: -1308.273 where: short stacking energy: -524.392 Base-Backbone interact. energy: -1.329 local terms energy: -600.512038 where: bonds (distance) C4'-P energy: -107.764 bonds (distance) P-C4' energy: -113.137 flat angles C4'-P-C4' energy: -127.389 flat angles P-C4'-P energy: -88.878 tors. eta vs tors. theta energy: -163.345 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1826.271541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.271541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.816925 (E_RNA) where: Base-Base interactions energy: -1251.735 where: short stacking energy: -519.846 Base-Backbone interact. energy: 0.138 local terms energy: -579.219851 where: bonds (distance) C4'-P energy: -96.806 bonds (distance) P-C4' energy: -102.237 flat angles C4'-P-C4' energy: -130.790 flat angles P-C4'-P energy: -84.727 tors. eta vs tors. theta energy: -164.660 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1710.830911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.830911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.300065 (E_RNA) where: Base-Base interactions energy: -1191.845 where: short stacking energy: -498.488 Base-Backbone interact. energy: 0.976 local terms energy: -524.430833 where: bonds (distance) C4'-P energy: -97.490 bonds (distance) P-C4' energy: -103.497 flat angles C4'-P-C4' energy: -127.428 flat angles P-C4'-P energy: -62.515 tors. eta vs tors. theta energy: -133.501 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1579.124077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.124077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.685332 (E_RNA) where: Base-Base interactions energy: -1065.977 where: short stacking energy: -427.379 Base-Backbone interact. energy: -2.371 local terms energy: -515.336742 where: bonds (distance) C4'-P energy: -112.356 bonds (distance) P-C4' energy: -90.750 flat angles C4'-P-C4' energy: -113.550 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -127.149 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1586.874216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.874216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.033423 (E_RNA) where: Base-Base interactions energy: -1097.561 where: short stacking energy: -440.401 Base-Backbone interact. energy: 1.956 local terms energy: -499.427694 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -110.964 flat angles C4'-P-C4' energy: -99.631 flat angles P-C4'-P energy: -60.935 tors. eta vs tors. theta energy: -122.825 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1522.188237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.188237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.876298 (E_RNA) where: Base-Base interactions energy: -1037.373 where: short stacking energy: -415.743 Base-Backbone interact. energy: 0.561 local terms energy: -494.064314 where: bonds (distance) C4'-P energy: -89.115 bonds (distance) P-C4' energy: -104.488 flat angles C4'-P-C4' energy: -110.984 flat angles P-C4'-P energy: -68.426 tors. eta vs tors. theta energy: -121.051 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2228.287627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.287627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.719668 (E_RNA) where: Base-Base interactions energy: -1518.071 where: short stacking energy: -652.202 Base-Backbone interact. energy: -3.661 local terms energy: -707.987694 where: bonds (distance) C4'-P energy: -124.623 bonds (distance) P-C4' energy: -118.054 flat angles C4'-P-C4' energy: -150.294 flat angles P-C4'-P energy: -103.435 tors. eta vs tors. theta energy: -211.582 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2183.862319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.862319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.142102 (E_RNA) where: Base-Base interactions energy: -1512.711 where: short stacking energy: -652.703 Base-Backbone interact. energy: -2.023 local terms energy: -672.408148 where: bonds (distance) C4'-P energy: -117.777 bonds (distance) P-C4' energy: -118.008 flat angles C4'-P-C4' energy: -139.732 flat angles P-C4'-P energy: -87.798 tors. eta vs tors. theta energy: -209.092 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2055.565274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.565274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.471550 (E_RNA) where: Base-Base interactions energy: -1410.899 where: short stacking energy: -583.908 Base-Backbone interact. energy: 2.021 local terms energy: -652.593448 where: bonds (distance) C4'-P energy: -117.702 bonds (distance) P-C4' energy: -120.008 flat angles C4'-P-C4' energy: -141.020 flat angles P-C4'-P energy: -94.656 tors. eta vs tors. theta energy: -179.208 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2044.983455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.983455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.354277 (E_RNA) where: Base-Base interactions energy: -1397.932 where: short stacking energy: -597.511 Base-Backbone interact. energy: 7.504 local terms energy: -656.926658 where: bonds (distance) C4'-P energy: -119.175 bonds (distance) P-C4' energy: -110.427 flat angles C4'-P-C4' energy: -137.427 flat angles P-C4'-P energy: -89.568 tors. eta vs tors. theta energy: -200.329 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1895.022793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.022793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.960738 (E_RNA) where: Base-Base interactions energy: -1305.758 where: short stacking energy: -527.763 Base-Backbone interact. energy: -0.431 local terms energy: -591.771518 where: bonds (distance) C4'-P energy: -102.893 bonds (distance) P-C4' energy: -101.911 flat angles C4'-P-C4' energy: -125.389 flat angles P-C4'-P energy: -76.627 tors. eta vs tors. theta energy: -184.951 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1828.465180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.465180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.166673 (E_RNA) where: Base-Base interactions energy: -1267.635 where: short stacking energy: -529.727 Base-Backbone interact. energy: -2.772 local terms energy: -561.760322 where: bonds (distance) C4'-P energy: -91.531 bonds (distance) P-C4' energy: -85.212 flat angles C4'-P-C4' energy: -138.868 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -167.127 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1727.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.576791 (E_RNA) where: Base-Base interactions energy: -1187.427 where: short stacking energy: -495.038 Base-Backbone interact. energy: 3.857 local terms energy: -546.006357 where: bonds (distance) C4'-P energy: -106.355 bonds (distance) P-C4' energy: -92.294 flat angles C4'-P-C4' energy: -112.433 flat angles P-C4'-P energy: -82.880 tors. eta vs tors. theta energy: -152.044 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1674.342579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.342579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.053609 (E_RNA) where: Base-Base interactions energy: -1158.420 where: short stacking energy: -464.021 Base-Backbone interact. energy: -1.666 local terms energy: -516.967639 where: bonds (distance) C4'-P energy: -96.929 bonds (distance) P-C4' energy: -100.066 flat angles C4'-P-C4' energy: -118.896 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: -133.957 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1542.958541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.958541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.158253 (E_RNA) where: Base-Base interactions energy: -1056.450 where: short stacking energy: -424.401 Base-Backbone interact. energy: -2.512 local terms energy: -497.196006 where: bonds (distance) C4'-P energy: -93.693 bonds (distance) P-C4' energy: -89.671 flat angles C4'-P-C4' energy: -118.488 flat angles P-C4'-P energy: -72.743 tors. eta vs tors. theta energy: -122.602 Dist. restrs. and SS energy: 13.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1527.253801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.253801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.321714 (E_RNA) where: Base-Base interactions energy: -1044.122 where: short stacking energy: -427.805 Base-Backbone interact. energy: -0.148 local terms energy: -488.051057 where: bonds (distance) C4'-P energy: -105.821 bonds (distance) P-C4' energy: -84.926 flat angles C4'-P-C4' energy: -113.026 flat angles P-C4'-P energy: -65.773 tors. eta vs tors. theta energy: -118.506 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2223.872419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.872419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.978414 (E_RNA) where: Base-Base interactions energy: -1506.895 where: short stacking energy: -643.149 Base-Backbone interact. energy: -3.186 local terms energy: -715.897720 where: bonds (distance) C4'-P energy: -129.157 bonds (distance) P-C4' energy: -126.912 flat angles C4'-P-C4' energy: -145.488 flat angles P-C4'-P energy: -98.302 tors. eta vs tors. theta energy: -216.038 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2183.057131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.057131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.458436 (E_RNA) where: Base-Base interactions energy: -1489.827 where: short stacking energy: -640.342 Base-Backbone interact. energy: -2.542 local terms energy: -694.089361 where: bonds (distance) C4'-P energy: -125.286 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -146.763 flat angles P-C4'-P energy: -93.516 tors. eta vs tors. theta energy: -212.254 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2073.243763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.243763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.159836 (E_RNA) where: Base-Base interactions energy: -1438.328 where: short stacking energy: -593.037 Base-Backbone interact. energy: -2.298 local terms energy: -641.534120 where: bonds (distance) C4'-P energy: -120.756 bonds (distance) P-C4' energy: -107.929 flat angles C4'-P-C4' energy: -135.177 flat angles P-C4'-P energy: -90.317 tors. eta vs tors. theta energy: -187.355 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2059.490593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.490593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.493115 (E_RNA) where: Base-Base interactions energy: -1414.615 where: short stacking energy: -565.141 Base-Backbone interact. energy: -1.983 local terms energy: -645.895464 where: bonds (distance) C4'-P energy: -116.178 bonds (distance) P-C4' energy: -112.009 flat angles C4'-P-C4' energy: -137.514 flat angles P-C4'-P energy: -97.811 tors. eta vs tors. theta energy: -182.384 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1916.184180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.184180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.246185 (E_RNA) where: Base-Base interactions energy: -1298.315 where: short stacking energy: -536.604 Base-Backbone interact. energy: -2.013 local terms energy: -617.918192 where: bonds (distance) C4'-P energy: -126.927 bonds (distance) P-C4' energy: -126.059 flat angles C4'-P-C4' energy: -128.143 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -167.694 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1850.953010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.953010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.918511 (E_RNA) where: Base-Base interactions energy: -1258.148 where: short stacking energy: -527.918 Base-Backbone interact. energy: -0.712 local terms energy: -596.058735 where: bonds (distance) C4'-P energy: -113.955 bonds (distance) P-C4' energy: -109.015 flat angles C4'-P-C4' energy: -130.039 flat angles P-C4'-P energy: -83.114 tors. eta vs tors. theta energy: -159.936 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1725.184873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.122482 (E_RNA) where: Base-Base interactions energy: -1196.148 where: short stacking energy: -502.545 Base-Backbone interact. energy: 0.058 local terms energy: -534.032843 where: bonds (distance) C4'-P energy: -86.119 bonds (distance) P-C4' energy: -103.141 flat angles C4'-P-C4' energy: -118.433 flat angles P-C4'-P energy: -86.706 tors. eta vs tors. theta energy: -139.634 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1646.250296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.250296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.804483 (E_RNA) where: Base-Base interactions energy: -1146.036 where: short stacking energy: -452.423 Base-Backbone interact. energy: -4.239 local terms energy: -497.529867 where: bonds (distance) C4'-P energy: -83.066 bonds (distance) P-C4' energy: -88.964 flat angles C4'-P-C4' energy: -112.395 flat angles P-C4'-P energy: -76.312 tors. eta vs tors. theta energy: -136.792 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1555.301957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.301957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.960628 (E_RNA) where: Base-Base interactions energy: -1072.759 where: short stacking energy: -436.293 Base-Backbone interact. energy: -1.454 local terms energy: -486.747667 where: bonds (distance) C4'-P energy: -108.781 bonds (distance) P-C4' energy: -93.357 flat angles C4'-P-C4' energy: -88.710 flat angles P-C4'-P energy: -81.353 tors. eta vs tors. theta energy: -114.546 Dist. restrs. and SS energy: 5.659 (S_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: 378 Temperature: 1.350000 Total energy: -1505.832000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.832000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.363468 (E_RNA) where: Base-Base interactions energy: -1047.114 where: short stacking energy: -412.096 Base-Backbone interact. energy: -0.256 local terms energy: -463.992834 where: bonds (distance) C4'-P energy: -85.267 bonds (distance) P-C4' energy: -72.474 flat angles C4'-P-C4' energy: -115.610 flat angles P-C4'-P energy: -70.851 tors. eta vs tors. theta energy: -119.791 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2202.591350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.591350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.931151 (E_RNA) where: Base-Base interactions energy: -1504.953 where: short stacking energy: -646.800 Base-Backbone interact. energy: -3.689 local terms energy: -695.289817 where: bonds (distance) C4'-P energy: -119.085 bonds (distance) P-C4' energy: -126.094 flat angles C4'-P-C4' energy: -146.473 flat angles P-C4'-P energy: -83.515 tors. eta vs tors. theta energy: -220.123 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2187.717279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.717279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.227538 (E_RNA) where: Base-Base interactions energy: -1513.391 where: short stacking energy: -640.687 Base-Backbone interact. energy: 1.912 local terms energy: -679.747866 where: bonds (distance) C4'-P energy: -115.730 bonds (distance) P-C4' energy: -122.665 flat angles C4'-P-C4' energy: -137.455 flat angles P-C4'-P energy: -91.650 tors. eta vs tors. theta energy: -212.248 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2040.817737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.817737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.293129 (E_RNA) where: Base-Base interactions energy: -1402.876 where: short stacking energy: -583.363 Base-Backbone interact. energy: -2.134 local terms energy: -647.282642 where: bonds (distance) C4'-P energy: -109.910 bonds (distance) P-C4' energy: -112.371 flat angles C4'-P-C4' energy: -150.815 flat angles P-C4'-P energy: -96.112 tors. eta vs tors. theta energy: -178.075 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2014.023610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.813377 (E_RNA) where: Base-Base interactions energy: -1389.934 where: short stacking energy: -555.107 Base-Backbone interact. energy: -1.235 local terms energy: -625.644038 where: bonds (distance) C4'-P energy: -109.760 bonds (distance) P-C4' energy: -116.056 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -84.758 tors. eta vs tors. theta energy: -176.797 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: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1905.656072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.656072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.286504 (E_RNA) where: Base-Base interactions energy: -1338.561 where: short stacking energy: -539.500 Base-Backbone interact. energy: -1.328 local terms energy: -569.397515 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -106.588 flat angles C4'-P-C4' energy: -122.259 flat angles P-C4'-P energy: -72.517 tors. eta vs tors. theta energy: -165.626 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: 6, replica: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1824.142912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.142912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.442500 (E_RNA) where: Base-Base interactions energy: -1247.593 where: short stacking energy: -493.099 Base-Backbone interact. energy: -0.134 local terms energy: -580.715673 where: bonds (distance) C4'-P energy: -109.554 bonds (distance) P-C4' energy: -108.153 flat angles C4'-P-C4' energy: -123.978 flat angles P-C4'-P energy: -79.473 tors. eta vs tors. theta energy: -159.559 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1762.645351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.645351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.255289 (E_RNA) where: Base-Base interactions energy: -1202.724 where: short stacking energy: -512.961 Base-Backbone interact. energy: 0.498 local terms energy: -565.028984 where: bonds (distance) C4'-P energy: -104.260 bonds (distance) P-C4' energy: -90.586 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -85.621 tors. eta vs tors. theta energy: -165.365 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: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1656.710373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.710373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.978856 (E_RNA) where: Base-Base interactions energy: -1136.874 where: short stacking energy: -465.832 Base-Backbone interact. energy: -2.735 local terms energy: -519.370128 where: bonds (distance) C4'-P energy: -92.800 bonds (distance) P-C4' energy: -107.524 flat angles C4'-P-C4' energy: -108.179 flat angles P-C4'-P energy: -81.854 tors. eta vs tors. theta energy: -129.014 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: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1559.925012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.925012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.630072 (E_RNA) where: Base-Base interactions energy: -1079.273 where: short stacking energy: -426.920 Base-Backbone interact. energy: -1.412 local terms energy: -482.944392 where: bonds (distance) C4'-P energy: -103.328 bonds (distance) P-C4' energy: -89.521 flat angles C4'-P-C4' energy: -102.947 flat angles P-C4'-P energy: -61.384 tors. eta vs tors. theta energy: -125.764 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1510.413102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.413102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.818777 (E_RNA) where: Base-Base interactions energy: -1048.726 where: short stacking energy: -418.767 Base-Backbone interact. energy: -3.878 local terms energy: -467.214433 where: bonds (distance) C4'-P energy: -91.303 bonds (distance) P-C4' energy: -91.224 flat angles C4'-P-C4' energy: -99.436 flat angles P-C4'-P energy: -72.221 tors. eta vs tors. theta energy: -113.031 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2252.510852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.510852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.185520 (E_RNA) where: Base-Base interactions energy: -1548.068 where: short stacking energy: -653.099 Base-Backbone interact. energy: -2.802 local terms energy: -703.315594 where: bonds (distance) C4'-P energy: -128.808 bonds (distance) P-C4' energy: -107.915 flat angles C4'-P-C4' energy: -149.396 flat angles P-C4'-P energy: -101.500 tors. eta vs tors. theta energy: -215.696 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2200.380937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.380937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.792776 (E_RNA) where: Base-Base interactions energy: -1524.154 where: short stacking energy: -643.045 Base-Backbone interact. energy: -2.543 local terms energy: -675.096154 where: bonds (distance) C4'-P energy: -111.220 bonds (distance) P-C4' energy: -119.837 flat angles C4'-P-C4' energy: -142.936 flat angles P-C4'-P energy: -89.205 tors. eta vs tors. theta energy: -211.897 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2052.343815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.343815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.332589 (E_RNA) where: Base-Base interactions energy: -1425.660 where: short stacking energy: -597.105 Base-Backbone interact. energy: -0.960 local terms energy: -634.712910 where: bonds (distance) C4'-P energy: -108.264 bonds (distance) P-C4' energy: -127.804 flat angles C4'-P-C4' energy: -121.728 flat angles P-C4'-P energy: -84.761 tors. eta vs tors. theta energy: -192.156 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2035.450754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.450754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.728985 (E_RNA) where: Base-Base interactions energy: -1399.641 where: short stacking energy: -595.941 Base-Backbone interact. energy: -4.550 local terms energy: -633.538316 where: bonds (distance) C4'-P energy: -112.078 bonds (distance) P-C4' energy: -125.641 flat angles C4'-P-C4' energy: -138.690 flat angles P-C4'-P energy: -86.838 tors. eta vs tors. theta energy: -170.291 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1853.673497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.673497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.267237 (E_RNA) where: Base-Base interactions energy: -1271.737 where: short stacking energy: -530.634 Base-Backbone interact. energy: -2.664 local terms energy: -581.866302 where: bonds (distance) C4'-P energy: -79.429 bonds (distance) P-C4' energy: -120.741 flat angles C4'-P-C4' energy: -122.173 flat angles P-C4'-P energy: -87.540 tors. eta vs tors. theta energy: -171.984 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: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1776.999996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.999996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.621456 (E_RNA) where: Base-Base interactions energy: -1208.850 where: short stacking energy: -499.319 Base-Backbone interact. energy: 2.775 local terms energy: -573.547085 where: bonds (distance) C4'-P energy: -103.392 bonds (distance) P-C4' energy: -114.469 flat angles C4'-P-C4' energy: -130.887 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -149.182 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1754.301879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.301879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.835126 (E_RNA) where: Base-Base interactions energy: -1200.382 where: short stacking energy: -500.870 Base-Backbone interact. energy: -2.166 local terms energy: -554.287549 where: bonds (distance) C4'-P energy: -104.967 bonds (distance) P-C4' energy: -96.267 flat angles C4'-P-C4' energy: -116.723 flat angles P-C4'-P energy: -90.323 tors. eta vs tors. theta energy: -146.008 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: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1698.835399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.835399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.077438 (E_RNA) where: Base-Base interactions energy: -1186.092 where: short stacking energy: -511.193 Base-Backbone interact. energy: -1.582 local terms energy: -515.403970 where: bonds (distance) C4'-P energy: -83.785 bonds (distance) P-C4' energy: -99.673 flat angles C4'-P-C4' energy: -118.077 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -144.640 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1498.330456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.330456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.012512 (E_RNA) where: Base-Base interactions energy: -1032.847 where: short stacking energy: -414.698 Base-Backbone interact. energy: 1.679 local terms energy: -475.844914 where: bonds (distance) C4'-P energy: -91.958 bonds (distance) P-C4' energy: -103.891 flat angles C4'-P-C4' energy: -106.778 flat angles P-C4'-P energy: -65.558 tors. eta vs tors. theta energy: -107.660 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1506.955891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.955891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.132041 (E_RNA) where: Base-Base interactions energy: -1015.381 where: short stacking energy: -428.651 Base-Backbone interact. energy: -0.418 local terms energy: -498.333403 where: bonds (distance) C4'-P energy: -83.243 bonds (distance) P-C4' energy: -101.611 flat angles C4'-P-C4' energy: -115.645 flat angles P-C4'-P energy: -85.702 tors. eta vs tors. theta energy: -112.133 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2228.618561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.618561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.461485 (E_RNA) where: Base-Base interactions energy: -1534.790 where: short stacking energy: -655.490 Base-Backbone interact. energy: -3.183 local terms energy: -692.488134 where: bonds (distance) C4'-P energy: -113.500 bonds (distance) P-C4' energy: -128.740 flat angles C4'-P-C4' energy: -138.911 flat angles P-C4'-P energy: -99.614 tors. eta vs tors. theta energy: -211.724 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2195.830811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.830811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.395690 (E_RNA) where: Base-Base interactions energy: -1524.943 where: short stacking energy: -647.955 Base-Backbone interact. energy: 0.424 local terms energy: -673.876753 where: bonds (distance) C4'-P energy: -114.133 bonds (distance) P-C4' energy: -117.727 flat angles C4'-P-C4' energy: -136.826 flat angles P-C4'-P energy: -101.290 tors. eta vs tors. theta energy: -203.900 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2032.116758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.116758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.657057 (E_RNA) where: Base-Base interactions energy: -1407.317 where: short stacking energy: -579.541 Base-Backbone interact. energy: -0.899 local terms energy: -632.440824 where: bonds (distance) C4'-P energy: -109.890 bonds (distance) P-C4' energy: -117.347 flat angles C4'-P-C4' energy: -135.999 flat angles P-C4'-P energy: -86.806 tors. eta vs tors. theta energy: -182.399 Dist. restrs. and SS energy: 8.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2037.635478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.635478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.946961 (E_RNA) where: Base-Base interactions energy: -1420.343 where: short stacking energy: -590.617 Base-Backbone interact. energy: -2.164 local terms energy: -618.439054 where: bonds (distance) C4'-P energy: -117.131 bonds (distance) P-C4' energy: -100.347 flat angles C4'-P-C4' energy: -137.280 flat angles P-C4'-P energy: -84.660 tors. eta vs tors. theta energy: -179.021 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1949.837408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.837408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.613791 (E_RNA) where: Base-Base interactions energy: -1341.440 where: short stacking energy: -566.669 Base-Backbone interact. energy: -2.756 local terms energy: -607.417770 where: bonds (distance) C4'-P energy: -113.476 bonds (distance) P-C4' energy: -95.814 flat angles C4'-P-C4' energy: -132.617 flat angles P-C4'-P energy: -83.212 tors. eta vs tors. theta energy: -182.299 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1852.269416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.269416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.193738 (E_RNA) where: Base-Base interactions energy: -1255.395 where: short stacking energy: -523.398 Base-Backbone interact. energy: -3.646 local terms energy: -597.152618 where: bonds (distance) C4'-P energy: -102.536 bonds (distance) P-C4' energy: -103.303 flat angles C4'-P-C4' energy: -138.526 flat angles P-C4'-P energy: -89.128 tors. eta vs tors. theta energy: -163.660 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1748.444187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.444187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.224274 (E_RNA) where: Base-Base interactions energy: -1207.799 where: short stacking energy: -477.635 Base-Backbone interact. energy: -2.521 local terms energy: -540.904294 where: bonds (distance) C4'-P energy: -106.638 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -119.890 flat angles P-C4'-P energy: -82.270 tors. eta vs tors. theta energy: -136.700 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1685.647290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.647290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.916513 (E_RNA) where: Base-Base interactions energy: -1169.240 where: short stacking energy: -517.876 Base-Backbone interact. energy: 2.402 local terms energy: -521.077683 where: bonds (distance) C4'-P energy: -85.145 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -126.808 flat angles P-C4'-P energy: -71.582 tors. eta vs tors. theta energy: -148.831 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: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1557.554996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.554996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.372502 (E_RNA) where: Base-Base interactions energy: -1082.637 where: short stacking energy: -410.333 Base-Backbone interact. energy: -2.332 local terms energy: -474.403083 where: bonds (distance) C4'-P energy: -104.558 bonds (distance) P-C4' energy: -93.817 flat angles C4'-P-C4' energy: -110.881 flat angles P-C4'-P energy: -62.043 tors. eta vs tors. theta energy: -103.104 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1506.535209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.535209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.771185 (E_RNA) where: Base-Base interactions energy: -1030.316 where: short stacking energy: -449.698 Base-Backbone interact. energy: -5.287 local terms energy: -477.167955 where: bonds (distance) C4'-P energy: -94.374 bonds (distance) P-C4' energy: -71.312 flat angles C4'-P-C4' energy: -117.035 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -128.207 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2235.151616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.151616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.351260 (E_RNA) where: Base-Base interactions energy: -1528.887 where: short stacking energy: -684.839 Base-Backbone interact. energy: -0.965 local terms energy: -706.499582 where: bonds (distance) C4'-P energy: -121.548 bonds (distance) P-C4' energy: -122.559 flat angles C4'-P-C4' energy: -147.001 flat angles P-C4'-P energy: -101.798 tors. eta vs tors. theta energy: -213.593 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2196.700699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.700699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.008444 (E_RNA) where: Base-Base interactions energy: -1501.283 where: short stacking energy: -628.592 Base-Backbone interact. energy: 0.363 local terms energy: -699.087717 where: bonds (distance) C4'-P energy: -121.165 bonds (distance) P-C4' energy: -127.189 flat angles C4'-P-C4' energy: -142.916 flat angles P-C4'-P energy: -93.914 tors. eta vs tors. theta energy: -213.903 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2060.009944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.009944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.636129 (E_RNA) where: Base-Base interactions energy: -1432.511 where: short stacking energy: -587.757 Base-Backbone interact. energy: 0.653 local terms energy: -636.778269 where: bonds (distance) C4'-P energy: -110.795 bonds (distance) P-C4' energy: -123.523 flat angles C4'-P-C4' energy: -137.197 flat angles P-C4'-P energy: -71.335 tors. eta vs tors. theta energy: -193.929 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2017.897800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.897800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.692330 (E_RNA) where: Base-Base interactions energy: -1387.487 where: short stacking energy: -571.691 Base-Backbone interact. energy: -0.812 local terms energy: -635.393226 where: bonds (distance) C4'-P energy: -114.835 bonds (distance) P-C4' energy: -117.352 flat angles C4'-P-C4' energy: -130.782 flat angles P-C4'-P energy: -88.811 tors. eta vs tors. theta energy: -183.613 Dist. restrs. and SS energy: 5.795 (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: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1910.275449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.275449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.403911 (E_RNA) where: Base-Base interactions energy: -1339.116 where: short stacking energy: -545.702 Base-Backbone interact. energy: 0.359 local terms energy: -574.647013 where: bonds (distance) C4'-P energy: -110.586 bonds (distance) P-C4' energy: -104.448 flat angles C4'-P-C4' energy: -118.088 flat angles P-C4'-P energy: -74.026 tors. eta vs tors. theta energy: -167.498 Dist. restrs. and SS energy: 3.128 (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: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1800.774570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.774570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.473625 (E_RNA) where: Base-Base interactions energy: -1211.821 where: short stacking energy: -507.352 Base-Backbone interact. energy: -1.329 local terms energy: -593.324381 where: bonds (distance) C4'-P energy: -107.489 bonds (distance) P-C4' energy: -130.959 flat angles C4'-P-C4' energy: -124.490 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -151.528 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1755.788098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.788098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.081470 (E_RNA) where: Base-Base interactions energy: -1200.153 where: short stacking energy: -516.604 Base-Backbone interact. energy: 0.997 local terms energy: -559.925076 where: bonds (distance) C4'-P energy: -102.418 bonds (distance) P-C4' energy: -107.543 flat angles C4'-P-C4' energy: -120.860 flat angles P-C4'-P energy: -85.902 tors. eta vs tors. theta energy: -143.202 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: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1684.017401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.017401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.870475 (E_RNA) where: Base-Base interactions energy: -1150.237 where: short stacking energy: -453.633 Base-Backbone interact. energy: -3.534 local terms energy: -533.099908 where: bonds (distance) C4'-P energy: -112.316 bonds (distance) P-C4' energy: -103.640 flat angles C4'-P-C4' energy: -113.046 flat angles P-C4'-P energy: -73.050 tors. eta vs tors. theta energy: -131.048 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: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1545.382452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.382452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.185671 (E_RNA) where: Base-Base interactions energy: -1100.579 where: short stacking energy: -443.680 Base-Backbone interact. energy: 0.878 local terms energy: -450.484374 where: bonds (distance) C4'-P energy: -84.134 bonds (distance) P-C4' energy: -84.548 flat angles C4'-P-C4' energy: -103.452 flat angles P-C4'-P energy: -60.915 tors. eta vs tors. theta energy: -117.435 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1485.555456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.555456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.742842 (E_RNA) where: Base-Base interactions energy: -1003.840 where: short stacking energy: -410.555 Base-Backbone interact. energy: -0.962 local terms energy: -483.941446 where: bonds (distance) C4'-P energy: -95.582 bonds (distance) P-C4' energy: -104.838 flat angles C4'-P-C4' energy: -116.076 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -104.840 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2218.760996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.760996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.325163 (E_RNA) where: Base-Base interactions energy: -1532.378 where: short stacking energy: -650.080 Base-Backbone interact. energy: 0.262 local terms energy: -690.209678 where: bonds (distance) C4'-P energy: -119.717 bonds (distance) P-C4' energy: -111.454 flat angles C4'-P-C4' energy: -147.936 flat angles P-C4'-P energy: -97.319 tors. eta vs tors. theta energy: -213.784 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2204.309508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.309508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.240748 (E_RNA) where: Base-Base interactions energy: -1536.947 where: short stacking energy: -646.986 Base-Backbone interact. energy: -5.278 local terms energy: -665.016172 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -114.836 flat angles C4'-P-C4' energy: -136.695 flat angles P-C4'-P energy: -102.068 tors. eta vs tors. theta energy: -205.189 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: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2078.252884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.252884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.843833 (E_RNA) where: Base-Base interactions energy: -1456.033 where: short stacking energy: -615.188 Base-Backbone interact. energy: -0.869 local terms energy: -630.942528 where: bonds (distance) C4'-P energy: -120.143 bonds (distance) P-C4' energy: -116.589 flat angles C4'-P-C4' energy: -128.474 flat angles P-C4'-P energy: -76.825 tors. eta vs tors. theta energy: -188.911 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2030.818982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.818982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.942629 (E_RNA) where: Base-Base interactions energy: -1422.095 where: short stacking energy: -605.523 Base-Backbone interact. energy: -2.080 local terms energy: -609.767484 where: bonds (distance) C4'-P energy: -106.968 bonds (distance) P-C4' energy: -110.863 flat angles C4'-P-C4' energy: -128.191 flat angles P-C4'-P energy: -79.839 tors. eta vs tors. theta energy: -183.905 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1929.267109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.267109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.113834 (E_RNA) where: Base-Base interactions energy: -1315.916 where: short stacking energy: -545.546 Base-Backbone interact. energy: -2.209 local terms energy: -613.989092 where: bonds (distance) C4'-P energy: -134.412 bonds (distance) P-C4' energy: -112.867 flat angles C4'-P-C4' energy: -125.106 flat angles P-C4'-P energy: -82.821 tors. eta vs tors. theta energy: -158.783 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1787.800381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.800381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.694269 (E_RNA) where: Base-Base interactions energy: -1223.738 where: short stacking energy: -481.417 Base-Backbone interact. energy: -2.738 local terms energy: -564.218668 where: bonds (distance) C4'-P energy: -104.004 bonds (distance) P-C4' energy: -110.958 flat angles C4'-P-C4' energy: -116.818 flat angles P-C4'-P energy: -83.022 tors. eta vs tors. theta energy: -149.417 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1794.151390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.151390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.606569 (E_RNA) where: Base-Base interactions energy: -1224.341 where: short stacking energy: -516.795 Base-Backbone interact. energy: -1.801 local terms energy: -570.464253 where: bonds (distance) C4'-P energy: -109.853 bonds (distance) P-C4' energy: -117.807 flat angles C4'-P-C4' energy: -134.447 flat angles P-C4'-P energy: -53.004 tors. eta vs tors. theta energy: -155.353 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: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1687.754672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.754672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.555305 (E_RNA) where: Base-Base interactions energy: -1152.361 where: short stacking energy: -472.999 Base-Backbone interact. energy: 1.643 local terms energy: -539.836601 where: bonds (distance) C4'-P energy: -94.198 bonds (distance) P-C4' energy: -92.075 flat angles C4'-P-C4' energy: -123.171 flat angles P-C4'-P energy: -83.343 tors. eta vs tors. theta energy: -147.049 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: 383 Temperature: 1.300000 Total energy: -1578.937128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.937128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.634074 (E_RNA) where: Base-Base interactions energy: -1087.834 where: short stacking energy: -448.548 Base-Backbone interact. energy: -0.492 local terms energy: -501.308049 where: bonds (distance) C4'-P energy: -107.359 bonds (distance) P-C4' energy: -90.698 flat angles C4'-P-C4' energy: -102.933 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -125.615 Dist. restrs. and SS energy: 10.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1478.147395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.147395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.181532 (E_RNA) where: Base-Base interactions energy: -1034.850 where: short stacking energy: -435.209 Base-Backbone interact. energy: -2.598 local terms energy: -443.734056 where: bonds (distance) C4'-P energy: -89.529 bonds (distance) P-C4' energy: -88.231 flat angles C4'-P-C4' energy: -108.784 flat angles P-C4'-P energy: -46.514 tors. eta vs tors. theta energy: -110.675 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: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2240.050444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.050444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.056261 (E_RNA) where: Base-Base interactions energy: -1550.283 where: short stacking energy: -649.705 Base-Backbone interact. energy: -5.011 local terms energy: -686.761920 where: bonds (distance) C4'-P energy: -128.838 bonds (distance) P-C4' energy: -114.236 flat angles C4'-P-C4' energy: -143.546 flat angles P-C4'-P energy: -87.838 tors. eta vs tors. theta energy: -212.304 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2179.391784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.391784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.790081 (E_RNA) where: Base-Base interactions energy: -1508.933 where: short stacking energy: -642.223 Base-Backbone interact. energy: -2.373 local terms energy: -670.483784 where: bonds (distance) C4'-P energy: -115.989 bonds (distance) P-C4' energy: -118.276 flat angles C4'-P-C4' energy: -133.094 flat angles P-C4'-P energy: -93.861 tors. eta vs tors. theta energy: -209.264 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2062.766598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.766598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.241936 (E_RNA) where: Base-Base interactions energy: -1446.011 where: short stacking energy: -595.569 Base-Backbone interact. energy: 1.109 local terms energy: -623.339655 where: bonds (distance) C4'-P energy: -111.374 bonds (distance) P-C4' energy: -110.229 flat angles C4'-P-C4' energy: -139.241 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -184.469 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1996.330976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.330976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.041854 (E_RNA) where: Base-Base interactions energy: -1388.534 where: short stacking energy: -571.602 Base-Backbone interact. energy: -1.967 local terms energy: -611.541037 where: bonds (distance) C4'-P energy: -113.157 bonds (distance) P-C4' energy: -105.159 flat angles C4'-P-C4' energy: -123.814 flat angles P-C4'-P energy: -89.024 tors. eta vs tors. theta energy: -180.386 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1920.853241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.853241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.109447 (E_RNA) where: Base-Base interactions energy: -1318.114 where: short stacking energy: -552.570 Base-Backbone interact. energy: -2.007 local terms energy: -602.987933 where: bonds (distance) C4'-P energy: -100.121 bonds (distance) P-C4' energy: -109.952 flat angles C4'-P-C4' energy: -136.627 flat angles P-C4'-P energy: -87.424 tors. eta vs tors. theta energy: -168.864 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1820.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.749115 (E_RNA) where: Base-Base interactions energy: -1263.978 where: short stacking energy: -550.018 Base-Backbone interact. energy: -2.573 local terms energy: -556.198066 where: bonds (distance) C4'-P energy: -96.439 bonds (distance) P-C4' energy: -99.877 flat angles C4'-P-C4' energy: -118.264 flat angles P-C4'-P energy: -76.832 tors. eta vs tors. theta energy: -164.786 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1745.404637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.404637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.097204 (E_RNA) where: Base-Base interactions energy: -1217.460 where: short stacking energy: -510.671 Base-Backbone interact. energy: -1.268 local terms energy: -531.369148 where: bonds (distance) C4'-P energy: -97.565 bonds (distance) P-C4' energy: -79.613 flat angles C4'-P-C4' energy: -133.259 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -152.393 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1656.030637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.030637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.702661 (E_RNA) where: Base-Base interactions energy: -1129.304 where: short stacking energy: -467.571 Base-Backbone interact. energy: 0.045 local terms energy: -529.443266 where: bonds (distance) C4'-P energy: -98.443 bonds (distance) P-C4' energy: -110.059 flat angles C4'-P-C4' energy: -111.578 flat angles P-C4'-P energy: -65.405 tors. eta vs tors. theta energy: -143.960 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1538.325298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.325298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.461651 (E_RNA) where: Base-Base interactions energy: -1021.604 where: short stacking energy: -431.817 Base-Backbone interact. energy: 4.933 local terms energy: -529.790646 where: bonds (distance) C4'-P energy: -118.552 bonds (distance) P-C4' energy: -101.610 flat angles C4'-P-C4' energy: -116.994 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: -123.144 Dist. restrs. and SS energy: 8.136 (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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1497.836904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.836904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.723683 (E_RNA) where: Base-Base interactions energy: -1026.738 where: short stacking energy: -421.327 Base-Backbone interact. energy: -0.862 local terms energy: -480.123675 where: bonds (distance) C4'-P energy: -96.985 bonds (distance) P-C4' energy: -88.097 flat angles C4'-P-C4' energy: -101.913 flat angles P-C4'-P energy: -77.804 tors. eta vs tors. theta energy: -115.325 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2211.038160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.038160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.272098 (E_RNA) where: Base-Base interactions energy: -1546.899 where: short stacking energy: -647.346 Base-Backbone interact. energy: -2.682 local terms energy: -664.690604 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -94.383 flat angles C4'-P-C4' energy: -147.156 flat angles P-C4'-P energy: -92.269 tors. eta vs tors. theta energy: -203.633 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2187.882274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.882274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.919205 (E_RNA) where: Base-Base interactions energy: -1495.549 where: short stacking energy: -653.745 Base-Backbone interact. energy: -0.699 local terms energy: -692.671593 where: bonds (distance) C4'-P energy: -118.868 bonds (distance) P-C4' energy: -128.129 flat angles C4'-P-C4' energy: -145.594 flat angles P-C4'-P energy: -95.198 tors. eta vs tors. theta energy: -204.882 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2062.857464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.857464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.172177 (E_RNA) where: Base-Base interactions energy: -1405.746 where: short stacking energy: -599.531 Base-Backbone interact. energy: 0.993 local terms energy: -663.419214 where: bonds (distance) C4'-P energy: -132.102 bonds (distance) P-C4' energy: -109.722 flat angles C4'-P-C4' energy: -140.984 flat angles P-C4'-P energy: -96.786 tors. eta vs tors. theta energy: -183.826 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1982.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.322097 (E_RNA) where: Base-Base interactions energy: -1364.881 where: short stacking energy: -603.358 Base-Backbone interact. energy: -2.056 local terms energy: -619.385298 where: bonds (distance) C4'-P energy: -95.193 bonds (distance) P-C4' energy: -114.225 flat angles C4'-P-C4' energy: -135.191 flat angles P-C4'-P energy: -96.093 tors. eta vs tors. theta energy: -178.684 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: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1967.342760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.342760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.198458 (E_RNA) where: Base-Base interactions energy: -1361.986 where: short stacking energy: -560.935 Base-Backbone interact. energy: -3.101 local terms energy: -605.110868 where: bonds (distance) C4'-P energy: -99.474 bonds (distance) P-C4' energy: -121.708 flat angles C4'-P-C4' energy: -127.333 flat angles P-C4'-P energy: -80.595 tors. eta vs tors. theta energy: -176.002 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1823.167774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.167774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.710757 (E_RNA) where: Base-Base interactions energy: -1243.084 where: short stacking energy: -526.693 Base-Backbone interact. energy: -1.536 local terms energy: -582.090706 where: bonds (distance) C4'-P energy: -113.709 bonds (distance) P-C4' energy: -123.053 flat angles C4'-P-C4' energy: -112.615 flat angles P-C4'-P energy: -69.890 tors. eta vs tors. theta energy: -162.824 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: 385 Temperature: 1.200000 Total energy: -1696.035720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.035720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.995637 (E_RNA) where: Base-Base interactions energy: -1158.728 where: short stacking energy: -491.001 Base-Backbone interact. energy: -1.646 local terms energy: -538.621442 where: bonds (distance) C4'-P energy: -102.491 bonds (distance) P-C4' energy: -105.342 flat angles C4'-P-C4' energy: -112.315 flat angles P-C4'-P energy: -85.434 tors. eta vs tors. theta energy: -133.039 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1640.291184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.291184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.557210 (E_RNA) where: Base-Base interactions energy: -1146.485 where: short stacking energy: -483.278 Base-Backbone interact. energy: -1.491 local terms energy: -500.581202 where: bonds (distance) C4'-P energy: -80.795 bonds (distance) P-C4' energy: -95.220 flat angles C4'-P-C4' energy: -123.537 flat angles P-C4'-P energy: -69.946 tors. eta vs tors. theta energy: -131.083 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1628.628527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.628527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.230298 (E_RNA) where: Base-Base interactions energy: -1151.263 where: short stacking energy: -472.618 Base-Backbone interact. energy: -0.945 local terms energy: -482.022386 where: bonds (distance) C4'-P energy: -78.456 bonds (distance) P-C4' energy: -84.208 flat angles C4'-P-C4' energy: -113.969 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -149.458 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1471.642569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.642569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.842400 (E_RNA) where: Base-Base interactions energy: -997.938 where: short stacking energy: -379.097 Base-Backbone interact. energy: -2.632 local terms energy: -479.272279 where: bonds (distance) C4'-P energy: -96.279 bonds (distance) P-C4' energy: -102.911 flat angles C4'-P-C4' energy: -119.060 flat angles P-C4'-P energy: -61.876 tors. eta vs tors. theta energy: -99.147 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2237.007138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.007138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.427866 (E_RNA) where: Base-Base interactions energy: -1549.283 where: short stacking energy: -648.563 Base-Backbone interact. energy: -3.232 local terms energy: -686.912976 where: bonds (distance) C4'-P energy: -121.465 bonds (distance) P-C4' energy: -118.358 flat angles C4'-P-C4' energy: -142.412 flat angles P-C4'-P energy: -91.830 tors. eta vs tors. theta energy: -212.846 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2210.425522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.425522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.782670 (E_RNA) where: Base-Base interactions energy: -1526.580 where: short stacking energy: -631.072 Base-Backbone interact. energy: 7.427 local terms energy: -693.629325 where: bonds (distance) C4'-P energy: -121.866 bonds (distance) P-C4' energy: -117.009 flat angles C4'-P-C4' energy: -154.299 flat angles P-C4'-P energy: -103.083 tors. eta vs tors. theta energy: -197.372 Dist. restrs. and SS energy: 2.357 (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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2058.388191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.884331 (E_RNA) where: Base-Base interactions energy: -1428.884 where: short stacking energy: -572.677 Base-Backbone interact. energy: -1.233 local terms energy: -630.767999 where: bonds (distance) C4'-P energy: -112.186 bonds (distance) P-C4' energy: -120.582 flat angles C4'-P-C4' energy: -136.523 flat angles P-C4'-P energy: -77.406 tors. eta vs tors. theta energy: -184.070 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: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2027.688015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.688015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.120325 (E_RNA) where: Base-Base interactions energy: -1398.628 where: short stacking energy: -569.339 Base-Backbone interact. energy: -1.751 local terms energy: -628.741723 where: bonds (distance) C4'-P energy: -112.545 bonds (distance) P-C4' energy: -108.990 flat angles C4'-P-C4' energy: -137.735 flat angles P-C4'-P energy: -85.891 tors. eta vs tors. theta energy: -183.580 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1906.456796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.456796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.513387 (E_RNA) where: Base-Base interactions energy: -1281.970 where: short stacking energy: -526.343 Base-Backbone interact. energy: -2.648 local terms energy: -623.895085 where: bonds (distance) C4'-P energy: -108.595 bonds (distance) P-C4' energy: -121.371 flat angles C4'-P-C4' energy: -131.027 flat angles P-C4'-P energy: -96.981 tors. eta vs tors. theta energy: -165.922 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: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1882.230148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.230148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.110963 (E_RNA) where: Base-Base interactions energy: -1307.933 where: short stacking energy: -511.177 Base-Backbone interact. energy: -1.952 local terms energy: -577.225142 where: bonds (distance) C4'-P energy: -116.387 bonds (distance) P-C4' energy: -107.748 flat angles C4'-P-C4' energy: -122.071 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -157.912 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1756.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.157172 (E_RNA) where: Base-Base interactions energy: -1214.030 where: short stacking energy: -507.769 Base-Backbone interact. energy: -2.751 local terms energy: -542.375412 where: bonds (distance) C4'-P energy: -77.344 bonds (distance) P-C4' energy: -113.779 flat angles C4'-P-C4' energy: -107.447 flat angles P-C4'-P energy: -79.483 tors. eta vs tors. theta energy: -164.323 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1622.698192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.698192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.063775 (E_RNA) where: Base-Base interactions energy: -1120.264 where: short stacking energy: -470.956 Base-Backbone interact. energy: -3.128 local terms energy: -502.671276 where: bonds (distance) C4'-P energy: -85.343 bonds (distance) P-C4' energy: -98.904 flat angles C4'-P-C4' energy: -98.113 flat angles P-C4'-P energy: -69.772 tors. eta vs tors. theta energy: -150.540 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1595.882931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.882931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.144517 (E_RNA) where: Base-Base interactions energy: -1073.144 where: short stacking energy: -445.961 Base-Backbone interact. energy: 3.857 local terms energy: -531.857666 where: bonds (distance) C4'-P energy: -110.398 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -113.291 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -145.591 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1490.664528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.664528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.798634 (E_RNA) where: Base-Base interactions energy: -1029.567 where: short stacking energy: -431.546 Base-Backbone interact. energy: -0.402 local terms energy: -463.829907 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -86.538 flat angles C4'-P-C4' energy: -113.123 flat angles P-C4'-P energy: -61.351 tors. eta vs tors. theta energy: -122.545 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2229.940027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.940027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.582930 (E_RNA) where: Base-Base interactions energy: -1532.197 where: short stacking energy: -656.414 Base-Backbone interact. energy: -1.368 local terms energy: -699.017688 where: bonds (distance) C4'-P energy: -123.869 bonds (distance) P-C4' energy: -131.916 flat angles C4'-P-C4' energy: -131.931 flat angles P-C4'-P energy: -96.119 tors. eta vs tors. theta energy: -215.184 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2192.745654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.745654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.023609 (E_RNA) where: Base-Base interactions energy: -1512.183 where: short stacking energy: -640.280 Base-Backbone interact. energy: -2.803 local terms energy: -679.036803 where: bonds (distance) C4'-P energy: -114.347 bonds (distance) P-C4' energy: -116.299 flat angles C4'-P-C4' energy: -148.409 flat angles P-C4'-P energy: -89.268 tors. eta vs tors. theta energy: -210.714 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2058.237615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.237615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.607529 (E_RNA) where: Base-Base interactions energy: -1411.653 where: short stacking energy: -586.129 Base-Backbone interact. energy: 2.768 local terms energy: -653.722192 where: bonds (distance) C4'-P energy: -112.387 bonds (distance) P-C4' energy: -124.705 flat angles C4'-P-C4' energy: -142.106 flat angles P-C4'-P energy: -85.900 tors. eta vs tors. theta energy: -188.624 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: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2021.384085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.384085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.761133 (E_RNA) where: Base-Base interactions energy: -1393.196 where: short stacking energy: -561.278 Base-Backbone interact. energy: 2.124 local terms energy: -632.689424 where: bonds (distance) C4'-P energy: -111.163 bonds (distance) P-C4' energy: -108.759 flat angles C4'-P-C4' energy: -132.818 flat angles P-C4'-P energy: -94.297 tors. eta vs tors. theta energy: -185.654 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1886.085411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.085411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.449052 (E_RNA) where: Base-Base interactions energy: -1287.409 where: short stacking energy: -548.003 Base-Backbone interact. energy: -3.302 local terms energy: -598.738502 where: bonds (distance) C4'-P energy: -101.078 bonds (distance) P-C4' energy: -107.493 flat angles C4'-P-C4' energy: -135.887 flat angles P-C4'-P energy: -82.875 tors. eta vs tors. theta energy: -171.406 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1836.354011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.354011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.196333 (E_RNA) where: Base-Base interactions energy: -1249.362 where: short stacking energy: -521.151 Base-Backbone interact. energy: -0.882 local terms energy: -588.952290 where: bonds (distance) C4'-P energy: -108.085 bonds (distance) P-C4' energy: -110.976 flat angles C4'-P-C4' energy: -137.211 flat angles P-C4'-P energy: -77.432 tors. eta vs tors. theta energy: -155.250 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1775.775722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.775722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.512308 (E_RNA) where: Base-Base interactions energy: -1216.841 where: short stacking energy: -492.696 Base-Backbone interact. energy: -2.692 local terms energy: -558.979637 where: bonds (distance) C4'-P energy: -110.044 bonds (distance) P-C4' energy: -107.548 flat angles C4'-P-C4' energy: -132.553 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -154.701 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1635.642198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.642198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.681883 (E_RNA) where: Base-Base interactions energy: -1130.683 where: short stacking energy: -461.390 Base-Backbone interact. energy: -0.312 local terms energy: -506.687367 where: bonds (distance) C4'-P energy: -100.387 bonds (distance) P-C4' energy: -87.556 flat angles C4'-P-C4' energy: -112.797 flat angles P-C4'-P energy: -75.001 tors. eta vs tors. theta energy: -130.947 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: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1568.456415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.456415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.804004 (E_RNA) where: Base-Base interactions energy: -1079.498 where: short stacking energy: -472.252 Base-Backbone interact. energy: -0.627 local terms energy: -493.679759 where: bonds (distance) C4'-P energy: -84.375 bonds (distance) P-C4' energy: -96.486 flat angles C4'-P-C4' energy: -125.313 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -129.684 Dist. restrs. and SS energy: 5.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1549.880483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.880483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.928932 (E_RNA) where: Base-Base interactions energy: -1047.641 where: short stacking energy: -446.053 Base-Backbone interact. energy: -1.309 local terms energy: -505.978924 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -96.968 flat angles C4'-P-C4' energy: -110.163 flat angles P-C4'-P energy: -80.574 tors. eta vs tors. theta energy: -130.656 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2225.855483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.855483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.462023 (E_RNA) where: Base-Base interactions energy: -1551.836 where: short stacking energy: -659.636 Base-Backbone interact. energy: 0.908 local terms energy: -676.534409 where: bonds (distance) C4'-P energy: -112.881 bonds (distance) P-C4' energy: -125.718 flat angles C4'-P-C4' energy: -126.506 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -216.694 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2224.992949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.992949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.220485 (E_RNA) where: Base-Base interactions energy: -1542.210 where: short stacking energy: -633.306 Base-Backbone interact. energy: -1.912 local terms energy: -683.098103 where: bonds (distance) C4'-P energy: -118.624 bonds (distance) P-C4' energy: -110.673 flat angles C4'-P-C4' energy: -147.101 flat angles P-C4'-P energy: -102.450 tors. eta vs tors. theta energy: -204.251 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2068.907211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.907211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.401532 (E_RNA) where: Base-Base interactions energy: -1435.611 where: short stacking energy: -594.501 Base-Backbone interact. energy: -0.472 local terms energy: -635.318320 where: bonds (distance) C4'-P energy: -113.136 bonds (distance) P-C4' energy: -109.677 flat angles C4'-P-C4' energy: -131.728 flat angles P-C4'-P energy: -90.027 tors. eta vs tors. theta energy: -190.749 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: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2034.541798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.541798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.960392 (E_RNA) where: Base-Base interactions energy: -1408.433 where: short stacking energy: -571.579 Base-Backbone interact. energy: 2.837 local terms energy: -632.364278 where: bonds (distance) C4'-P energy: -104.467 bonds (distance) P-C4' energy: -112.044 flat angles C4'-P-C4' energy: -134.512 flat angles P-C4'-P energy: -85.084 tors. eta vs tors. theta energy: -196.257 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: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1935.062875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.062875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.942174 (E_RNA) where: Base-Base interactions energy: -1345.695 where: short stacking energy: -550.871 Base-Backbone interact. energy: -3.328 local terms energy: -590.918837 where: bonds (distance) C4'-P energy: -113.058 bonds (distance) P-C4' energy: -107.981 flat angles C4'-P-C4' energy: -118.369 flat angles P-C4'-P energy: -79.544 tors. eta vs tors. theta energy: -171.968 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1789.237854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.237854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.978958 (E_RNA) where: Base-Base interactions energy: -1220.003 where: short stacking energy: -503.433 Base-Backbone interact. energy: 3.483 local terms energy: -578.458967 where: bonds (distance) C4'-P energy: -104.729 bonds (distance) P-C4' energy: -116.262 flat angles C4'-P-C4' energy: -118.928 flat angles P-C4'-P energy: -89.804 tors. eta vs tors. theta energy: -148.734 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1739.103427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.103427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.308278 (E_RNA) where: Base-Base interactions energy: -1201.576 where: short stacking energy: -501.106 Base-Backbone interact. energy: 0.402 local terms energy: -540.134103 where: bonds (distance) C4'-P energy: -106.455 bonds (distance) P-C4' energy: -88.489 flat angles C4'-P-C4' energy: -119.619 flat angles P-C4'-P energy: -72.533 tors. eta vs tors. theta energy: -153.038 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1679.460117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.460117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.593124 (E_RNA) where: Base-Base interactions energy: -1153.770 where: short stacking energy: -456.311 Base-Backbone interact. energy: 0.287 local terms energy: -531.110064 where: bonds (distance) C4'-P energy: -94.979 bonds (distance) P-C4' energy: -100.760 flat angles C4'-P-C4' energy: -119.916 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -145.568 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1630.220289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.220289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.094369 (E_RNA) where: Base-Base interactions energy: -1113.765 where: short stacking energy: -475.148 Base-Backbone interact. energy: -3.763 local terms energy: -515.566247 where: bonds (distance) C4'-P energy: -83.700 bonds (distance) P-C4' energy: -97.130 flat angles C4'-P-C4' energy: -114.110 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -145.146 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1483.606163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.606163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.224818 (E_RNA) where: Base-Base interactions energy: -1004.671 where: short stacking energy: -409.670 Base-Backbone interact. energy: 1.564 local terms energy: -487.118429 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -68.524 flat angles C4'-P-C4' energy: -118.123 flat angles P-C4'-P energy: -66.164 tors. eta vs tors. theta energy: -122.536 Dist. restrs. and SS energy: 6.619 (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: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2191.093724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.093724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.814558 (E_RNA) where: Base-Base interactions energy: -1513.221 where: short stacking energy: -659.806 Base-Backbone interact. energy: -1.817 local terms energy: -677.775690 where: bonds (distance) C4'-P energy: -112.332 bonds (distance) P-C4' energy: -115.954 flat angles C4'-P-C4' energy: -148.622 flat angles P-C4'-P energy: -92.237 tors. eta vs tors. theta energy: -208.630 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2218.083053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.083053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.153060 (E_RNA) where: Base-Base interactions energy: -1531.230 where: short stacking energy: -656.654 Base-Backbone interact. energy: -1.235 local terms energy: -689.687761 where: bonds (distance) C4'-P energy: -119.213 bonds (distance) P-C4' energy: -119.602 flat angles C4'-P-C4' energy: -140.696 flat angles P-C4'-P energy: -98.901 tors. eta vs tors. theta energy: -211.275 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2072.452413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.452413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.234965 (E_RNA) where: Base-Base interactions energy: -1441.615 where: short stacking energy: -602.942 Base-Backbone interact. energy: -1.161 local terms energy: -632.459021 where: bonds (distance) C4'-P energy: -106.080 bonds (distance) P-C4' energy: -120.528 flat angles C4'-P-C4' energy: -141.256 flat angles P-C4'-P energy: -78.785 tors. eta vs tors. theta energy: -185.810 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2002.777974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.777974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.727449 (E_RNA) where: Base-Base interactions energy: -1367.587 where: short stacking energy: -582.481 Base-Backbone interact. energy: -2.101 local terms energy: -636.039460 where: bonds (distance) C4'-P energy: -116.372 bonds (distance) P-C4' energy: -121.027 flat angles C4'-P-C4' energy: -134.638 flat angles P-C4'-P energy: -71.790 tors. eta vs tors. theta energy: -192.212 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1959.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.965078 (E_RNA) where: Base-Base interactions energy: -1330.545 where: short stacking energy: -555.866 Base-Backbone interact. energy: -1.067 local terms energy: -631.353297 where: bonds (distance) C4'-P energy: -106.311 bonds (distance) P-C4' energy: -114.809 flat angles C4'-P-C4' energy: -140.462 flat angles P-C4'-P energy: -94.856 tors. eta vs tors. theta energy: -174.915 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: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1800.761422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.761422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.273332 (E_RNA) where: Base-Base interactions energy: -1251.273 where: short stacking energy: -536.089 Base-Backbone interact. energy: -1.302 local terms energy: -551.698804 where: bonds (distance) C4'-P energy: -83.584 bonds (distance) P-C4' energy: -100.104 flat angles C4'-P-C4' energy: -121.893 flat angles P-C4'-P energy: -82.296 tors. eta vs tors. theta energy: -163.822 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1774.506224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.506224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.399581 (E_RNA) where: Base-Base interactions energy: -1217.991 where: short stacking energy: -488.864 Base-Backbone interact. energy: -3.426 local terms energy: -555.982275 where: bonds (distance) C4'-P energy: -107.060 bonds (distance) P-C4' energy: -97.924 flat angles C4'-P-C4' energy: -124.692 flat angles P-C4'-P energy: -81.943 tors. eta vs tors. theta energy: -144.362 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: 389 Temperature: 1.250000 Total energy: -1656.363910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.363910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.255913 (E_RNA) where: Base-Base interactions energy: -1114.117 where: short stacking energy: -472.126 Base-Backbone interact. energy: -0.497 local terms energy: -544.641580 where: bonds (distance) C4'-P energy: -99.309 bonds (distance) P-C4' energy: -99.465 flat angles C4'-P-C4' energy: -117.107 flat angles P-C4'-P energy: -84.712 tors. eta vs tors. theta energy: -144.049 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1564.661168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.661168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.269645 (E_RNA) where: Base-Base interactions energy: -1074.175 where: short stacking energy: -455.524 Base-Backbone interact. energy: -3.240 local terms energy: -489.855211 where: bonds (distance) C4'-P energy: -80.180 bonds (distance) P-C4' energy: -98.585 flat angles C4'-P-C4' energy: -109.958 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -139.259 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: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1563.744261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.744261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.979084 (E_RNA) where: Base-Base interactions energy: -1064.359 where: short stacking energy: -423.685 Base-Backbone interact. energy: 9.396 local terms energy: -512.015793 where: bonds (distance) C4'-P energy: -88.651 bonds (distance) P-C4' energy: -105.211 flat angles C4'-P-C4' energy: -110.063 flat angles P-C4'-P energy: -81.270 tors. eta vs tors. theta energy: -126.821 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2243.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.216140 (E_RNA) where: Base-Base interactions energy: -1561.040 where: short stacking energy: -645.572 Base-Backbone interact. energy: 0.205 local terms energy: -684.380374 where: bonds (distance) C4'-P energy: -124.053 bonds (distance) P-C4' energy: -113.593 flat angles C4'-P-C4' energy: -144.692 flat angles P-C4'-P energy: -97.706 tors. eta vs tors. theta energy: -204.337 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: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2213.360642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.360642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.493196 (E_RNA) where: Base-Base interactions energy: -1537.674 where: short stacking energy: -634.231 Base-Backbone interact. energy: 0.022 local terms energy: -678.840840 where: bonds (distance) C4'-P energy: -110.024 bonds (distance) P-C4' energy: -120.829 flat angles C4'-P-C4' energy: -145.845 flat angles P-C4'-P energy: -100.381 tors. eta vs tors. theta energy: -201.762 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2081.994364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.994364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.891584 (E_RNA) where: Base-Base interactions energy: -1452.199 where: short stacking energy: -579.696 Base-Backbone interact. energy: -0.196 local terms energy: -634.497056 where: bonds (distance) C4'-P energy: -117.210 bonds (distance) P-C4' energy: -115.135 flat angles C4'-P-C4' energy: -118.903 flat angles P-C4'-P energy: -92.042 tors. eta vs tors. theta energy: -191.207 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: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2016.867099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.867099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.481932 (E_RNA) where: Base-Base interactions energy: -1413.054 where: short stacking energy: -583.577 Base-Backbone interact. energy: 0.639 local terms energy: -608.066698 where: bonds (distance) C4'-P energy: -93.388 bonds (distance) P-C4' energy: -105.856 flat angles C4'-P-C4' energy: -138.835 flat angles P-C4'-P energy: -83.739 tors. eta vs tors. theta energy: -186.250 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1985.841508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.841508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.706690 (E_RNA) where: Base-Base interactions energy: -1342.369 where: short stacking energy: -560.169 Base-Backbone interact. energy: -1.638 local terms energy: -645.699869 where: bonds (distance) C4'-P energy: -123.731 bonds (distance) P-C4' energy: -109.758 flat angles C4'-P-C4' energy: -144.367 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -190.625 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1845.032687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.032687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.130758 (E_RNA) where: Base-Base interactions energy: -1252.624 where: short stacking energy: -530.724 Base-Backbone interact. energy: -1.768 local terms energy: -596.738677 where: bonds (distance) C4'-P energy: -107.167 bonds (distance) P-C4' energy: -113.234 flat angles C4'-P-C4' energy: -123.398 flat angles P-C4'-P energy: -91.504 tors. eta vs tors. theta energy: -161.435 Dist. restrs. and SS energy: 6.098 (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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1739.395676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.395676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.400938 (E_RNA) where: Base-Base interactions energy: -1189.517 where: short stacking energy: -500.062 Base-Backbone interact. energy: -2.486 local terms energy: -553.398095 where: bonds (distance) C4'-P energy: -105.126 bonds (distance) P-C4' energy: -105.362 flat angles C4'-P-C4' energy: -118.507 flat angles P-C4'-P energy: -61.571 tors. eta vs tors. theta energy: -162.832 Dist. restrs. and SS energy: 6.005 (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: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1633.671530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.671530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.197272 (E_RNA) where: Base-Base interactions energy: -1121.899 where: short stacking energy: -472.586 Base-Backbone interact. energy: 1.164 local terms energy: -515.462022 where: bonds (distance) C4'-P energy: -83.375 bonds (distance) P-C4' energy: -103.530 flat angles C4'-P-C4' energy: -118.489 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -139.455 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1563.783383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.783383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.248084 (E_RNA) where: Base-Base interactions energy: -1060.299 where: short stacking energy: -440.701 Base-Backbone interact. energy: -4.290 local terms energy: -500.659126 where: bonds (distance) C4'-P energy: -102.042 bonds (distance) P-C4' energy: -106.608 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -70.206 tors. eta vs tors. theta energy: -130.372 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1520.869489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.869489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.986601 (E_RNA) where: Base-Base interactions energy: -1052.414 where: short stacking energy: -399.580 Base-Backbone interact. energy: 2.325 local terms energy: -479.897736 where: bonds (distance) C4'-P energy: -94.034 bonds (distance) P-C4' energy: -115.080 flat angles C4'-P-C4' energy: -103.543 flat angles P-C4'-P energy: -66.659 tors. eta vs tors. theta energy: -100.582 Dist. restrs. and SS energy: 9.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2219.500894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.500894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.427193 (E_RNA) where: Base-Base interactions energy: -1523.940 where: short stacking energy: -640.683 Base-Backbone interact. energy: -1.500 local terms energy: -695.987124 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -138.726 flat angles C4'-P-C4' energy: -141.176 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -203.364 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2219.145011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.145011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.364833 (E_RNA) where: Base-Base interactions energy: -1551.027 where: short stacking energy: -631.812 Base-Backbone interact. energy: -0.522 local terms energy: -669.816201 where: bonds (distance) C4'-P energy: -119.520 bonds (distance) P-C4' energy: -108.666 flat angles C4'-P-C4' energy: -146.961 flat angles P-C4'-P energy: -87.318 tors. eta vs tors. theta energy: -207.351 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2076.984224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.984224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.088495 (E_RNA) where: Base-Base interactions energy: -1427.040 where: short stacking energy: -585.776 Base-Backbone interact. energy: -1.960 local terms energy: -652.088192 where: bonds (distance) C4'-P energy: -117.025 bonds (distance) P-C4' energy: -113.675 flat angles C4'-P-C4' energy: -144.621 flat angles P-C4'-P energy: -90.965 tors. eta vs tors. theta energy: -185.803 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: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1985.309367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.309367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.515940 (E_RNA) where: Base-Base interactions energy: -1359.907 where: short stacking energy: -579.329 Base-Backbone interact. energy: -1.651 local terms energy: -627.958338 where: bonds (distance) C4'-P energy: -117.627 bonds (distance) P-C4' energy: -121.089 flat angles C4'-P-C4' energy: -130.449 flat angles P-C4'-P energy: -78.697 tors. eta vs tors. theta energy: -180.097 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1972.279497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.279497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.316001 (E_RNA) where: Base-Base interactions energy: -1378.499 where: short stacking energy: -567.432 Base-Backbone interact. energy: -1.767 local terms energy: -595.050176 where: bonds (distance) C4'-P energy: -100.499 bonds (distance) P-C4' energy: -111.849 flat angles C4'-P-C4' energy: -123.184 flat angles P-C4'-P energy: -80.996 tors. eta vs tors. theta energy: -178.522 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1802.230319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.230319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.124887 (E_RNA) where: Base-Base interactions energy: -1214.515 where: short stacking energy: -501.792 Base-Backbone interact. energy: -1.335 local terms energy: -589.275644 where: bonds (distance) C4'-P energy: -110.498 bonds (distance) P-C4' energy: -117.745 flat angles C4'-P-C4' energy: -127.869 flat angles P-C4'-P energy: -75.344 tors. eta vs tors. theta energy: -157.820 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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1779.744321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.744321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.097115 (E_RNA) where: Base-Base interactions energy: -1231.863 where: short stacking energy: -523.612 Base-Backbone interact. energy: 2.578 local terms energy: -554.811351 where: bonds (distance) C4'-P energy: -106.094 bonds (distance) P-C4' energy: -78.918 flat angles C4'-P-C4' energy: -124.882 flat angles P-C4'-P energy: -82.958 tors. eta vs tors. theta energy: -161.961 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1666.175457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.175457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.433780 (E_RNA) where: Base-Base interactions energy: -1170.593 where: short stacking energy: -467.349 Base-Backbone interact. energy: -0.549 local terms energy: -497.290863 where: bonds (distance) C4'-P energy: -82.749 bonds (distance) P-C4' energy: -86.286 flat angles C4'-P-C4' energy: -112.076 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -142.143 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1533.550236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.550236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.963182 (E_RNA) where: Base-Base interactions energy: -1059.729 where: short stacking energy: -439.622 Base-Backbone interact. energy: 0.368 local terms energy: -479.602636 where: bonds (distance) C4'-P energy: -109.961 bonds (distance) P-C4' energy: -76.167 flat angles C4'-P-C4' energy: -105.658 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -129.173 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1560.193854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.193854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.577450 (E_RNA) where: Base-Base interactions energy: -1073.245 where: short stacking energy: -439.492 Base-Backbone interact. energy: -1.373 local terms energy: -488.959743 where: bonds (distance) C4'-P energy: -100.206 bonds (distance) P-C4' energy: -102.085 flat angles C4'-P-C4' energy: -101.675 flat angles P-C4'-P energy: -58.322 tors. eta vs tors. theta energy: -126.672 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2256.775410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.693577 (E_RNA) where: Base-Base interactions energy: -1569.555 where: short stacking energy: -659.513 Base-Backbone interact. energy: 3.137 local terms energy: -693.275974 where: bonds (distance) C4'-P energy: -116.681 bonds (distance) P-C4' energy: -118.234 flat angles C4'-P-C4' energy: -147.957 flat angles P-C4'-P energy: -97.532 tors. eta vs tors. theta energy: -212.871 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2167.377441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.377441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.654836 (E_RNA) where: Base-Base interactions energy: -1484.654 where: short stacking energy: -634.849 Base-Backbone interact. energy: -0.705 local terms energy: -684.296107 where: bonds (distance) C4'-P energy: -121.114 bonds (distance) P-C4' energy: -113.039 flat angles C4'-P-C4' energy: -135.966 flat angles P-C4'-P energy: -99.950 tors. eta vs tors. theta energy: -214.227 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2090.554534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.554534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.834418 (E_RNA) where: Base-Base interactions energy: -1443.411 where: short stacking energy: -592.468 Base-Backbone interact. energy: 2.477 local terms energy: -654.900554 where: bonds (distance) C4'-P energy: -118.638 bonds (distance) P-C4' energy: -105.761 flat angles C4'-P-C4' energy: -132.500 flat angles P-C4'-P energy: -103.834 tors. eta vs tors. theta energy: -194.167 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: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1988.857232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.857232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.974709 (E_RNA) where: Base-Base interactions energy: -1361.740 where: short stacking energy: -573.764 Base-Backbone interact. energy: -2.198 local terms energy: -627.037009 where: bonds (distance) C4'-P energy: -119.471 bonds (distance) P-C4' energy: -118.065 flat angles C4'-P-C4' energy: -128.597 flat angles P-C4'-P energy: -79.274 tors. eta vs tors. theta energy: -181.630 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1968.063686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.063686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.446425 (E_RNA) where: Base-Base interactions energy: -1352.348 where: short stacking energy: -552.655 Base-Backbone interact. energy: -1.872 local terms energy: -616.225855 where: bonds (distance) C4'-P energy: -94.194 bonds (distance) P-C4' energy: -126.959 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -92.444 tors. eta vs tors. theta energy: -174.432 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1822.299022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.299022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.364172 (E_RNA) where: Base-Base interactions energy: -1256.088 where: short stacking energy: -512.210 Base-Backbone interact. energy: -2.556 local terms energy: -568.720714 where: bonds (distance) C4'-P energy: -100.430 bonds (distance) P-C4' energy: -96.473 flat angles C4'-P-C4' energy: -124.246 flat angles P-C4'-P energy: -83.629 tors. eta vs tors. theta energy: -163.943 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1755.513961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.513961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.244110 (E_RNA) where: Base-Base interactions energy: -1189.866 where: short stacking energy: -521.519 Base-Backbone interact. energy: -1.150 local terms energy: -567.227567 where: bonds (distance) C4'-P energy: -109.247 bonds (distance) P-C4' energy: -106.473 flat angles C4'-P-C4' energy: -119.174 flat angles P-C4'-P energy: -81.714 tors. eta vs tors. theta energy: -150.619 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: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1649.832902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.832902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.058589 (E_RNA) where: Base-Base interactions energy: -1143.868 where: short stacking energy: -464.316 Base-Backbone interact. energy: -0.489 local terms energy: -509.701826 where: bonds (distance) C4'-P energy: -87.288 bonds (distance) P-C4' energy: -100.095 flat angles C4'-P-C4' energy: -124.991 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -132.571 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1567.490826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.490826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.019140 (E_RNA) where: Base-Base interactions energy: -1058.462 where: short stacking energy: -427.115 Base-Backbone interact. energy: 2.398 local terms energy: -514.954525 where: bonds (distance) C4'-P energy: -90.690 bonds (distance) P-C4' energy: -119.671 flat angles C4'-P-C4' energy: -97.425 flat angles P-C4'-P energy: -75.436 tors. eta vs tors. theta energy: -131.732 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1475.732283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.732283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.321128 (E_RNA) where: Base-Base interactions energy: -1012.708 where: short stacking energy: -440.443 Base-Backbone interact. energy: -0.833 local terms energy: -466.780581 where: bonds (distance) C4'-P energy: -82.803 bonds (distance) P-C4' energy: -85.604 flat angles C4'-P-C4' energy: -113.966 flat angles P-C4'-P energy: -69.738 tors. eta vs tors. theta energy: -114.669 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2252.019955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.019955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.407699 (E_RNA) where: Base-Base interactions energy: -1561.160 where: short stacking energy: -659.690 Base-Backbone interact. energy: 9.720 local terms energy: -703.968438 where: bonds (distance) C4'-P energy: -123.406 bonds (distance) P-C4' energy: -125.576 flat angles C4'-P-C4' energy: -145.571 flat angles P-C4'-P energy: -99.445 tors. eta vs tors. theta energy: -209.970 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2126.723516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.723516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.480178 (E_RNA) where: Base-Base interactions energy: -1462.065 where: short stacking energy: -604.213 Base-Backbone interact. energy: -1.814 local terms energy: -665.601401 where: bonds (distance) C4'-P energy: -118.095 bonds (distance) P-C4' energy: -116.165 flat angles C4'-P-C4' energy: -143.977 flat angles P-C4'-P energy: -91.451 tors. eta vs tors. theta energy: -195.914 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2082.176147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.176147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.219312 (E_RNA) where: Base-Base interactions energy: -1418.631 where: short stacking energy: -593.270 Base-Backbone interact. energy: -2.332 local terms energy: -666.256069 where: bonds (distance) C4'-P energy: -124.136 bonds (distance) P-C4' energy: -131.328 flat angles C4'-P-C4' energy: -128.759 flat angles P-C4'-P energy: -88.038 tors. eta vs tors. theta energy: -193.994 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2020.801782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.801782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.095181 (E_RNA) where: Base-Base interactions energy: -1403.904 where: short stacking energy: -581.884 Base-Backbone interact. energy: -1.879 local terms energy: -617.311546 where: bonds (distance) C4'-P energy: -121.052 bonds (distance) P-C4' energy: -100.896 flat angles C4'-P-C4' energy: -122.938 flat angles P-C4'-P energy: -82.668 tors. eta vs tors. theta energy: -189.757 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: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1937.659406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.659406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.816384 (E_RNA) where: Base-Base interactions energy: -1308.231 where: short stacking energy: -550.341 Base-Backbone interact. energy: -2.612 local terms energy: -629.973161 where: bonds (distance) C4'-P energy: -130.991 bonds (distance) P-C4' energy: -111.581 flat angles C4'-P-C4' energy: -130.132 flat angles P-C4'-P energy: -90.500 tors. eta vs tors. theta energy: -166.769 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1846.665264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.665264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.930532 (E_RNA) where: Base-Base interactions energy: -1250.875 where: short stacking energy: -520.614 Base-Backbone interact. energy: -2.148 local terms energy: -598.907016 where: bonds (distance) C4'-P energy: -101.538 bonds (distance) P-C4' energy: -120.745 flat angles C4'-P-C4' energy: -132.858 flat angles P-C4'-P energy: -84.245 tors. eta vs tors. theta energy: -159.521 Dist. restrs. and SS energy: 5.265 (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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1777.621566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.621566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.785792 (E_RNA) where: Base-Base interactions energy: -1218.227 where: short stacking energy: -498.670 Base-Backbone interact. energy: -2.167 local terms energy: -559.392007 where: bonds (distance) C4'-P energy: -98.242 bonds (distance) P-C4' energy: -104.346 flat angles C4'-P-C4' energy: -125.978 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -153.418 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1616.260782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.260782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.709726 (E_RNA) where: Base-Base interactions energy: -1084.056 where: short stacking energy: -456.083 Base-Backbone interact. energy: 0.512 local terms energy: -538.166098 where: bonds (distance) C4'-P energy: -99.467 bonds (distance) P-C4' energy: -106.224 flat angles C4'-P-C4' energy: -122.732 flat angles P-C4'-P energy: -67.572 tors. eta vs tors. theta energy: -142.170 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1559.806285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.806285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.890687 (E_RNA) where: Base-Base interactions energy: -1035.497 where: short stacking energy: -438.562 Base-Backbone interact. energy: -1.197 local terms energy: -526.197115 where: bonds (distance) C4'-P energy: -98.244 bonds (distance) P-C4' energy: -107.816 flat angles C4'-P-C4' energy: -108.971 flat angles P-C4'-P energy: -77.562 tors. eta vs tors. theta energy: -133.604 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: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1494.127779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.127779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.700916 (E_RNA) where: Base-Base interactions energy: -1005.254 where: short stacking energy: -404.797 Base-Backbone interact. energy: -0.888 local terms energy: -493.559331 where: bonds (distance) C4'-P energy: -92.739 bonds (distance) P-C4' energy: -83.354 flat angles C4'-P-C4' energy: -116.845 flat angles P-C4'-P energy: -72.581 tors. eta vs tors. theta energy: -128.041 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: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2256.321603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.321603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.070066 (E_RNA) where: Base-Base interactions energy: -1555.194 where: short stacking energy: -660.523 Base-Backbone interact. energy: 3.650 local terms energy: -706.526242 where: bonds (distance) C4'-P energy: -126.554 bonds (distance) P-C4' energy: -112.831 flat angles C4'-P-C4' energy: -146.583 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -217.496 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2176.099025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.099025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.461467 (E_RNA) where: Base-Base interactions energy: -1484.282 where: short stacking energy: -634.361 Base-Backbone interact. energy: -1.531 local terms energy: -693.648339 where: bonds (distance) C4'-P energy: -122.965 bonds (distance) P-C4' energy: -120.538 flat angles C4'-P-C4' energy: -139.788 flat angles P-C4'-P energy: -106.847 tors. eta vs tors. theta energy: -203.509 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: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2085.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.910941 (E_RNA) where: Base-Base interactions energy: -1445.260 where: short stacking energy: -597.925 Base-Backbone interact. energy: -2.921 local terms energy: -640.730065 where: bonds (distance) C4'-P energy: -109.049 bonds (distance) P-C4' energy: -123.459 flat angles C4'-P-C4' energy: -136.464 flat angles P-C4'-P energy: -87.062 tors. eta vs tors. theta energy: -184.697 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2044.948532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.948532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.399377 (E_RNA) where: Base-Base interactions energy: -1416.796 where: short stacking energy: -600.541 Base-Backbone interact. energy: -2.350 local terms energy: -630.253007 where: bonds (distance) C4'-P energy: -122.763 bonds (distance) P-C4' energy: -109.293 flat angles C4'-P-C4' energy: -136.555 flat angles P-C4'-P energy: -72.413 tors. eta vs tors. theta energy: -189.230 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: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1965.261724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.261724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.646803 (E_RNA) where: Base-Base interactions energy: -1374.791 where: short stacking energy: -560.595 Base-Backbone interact. energy: -0.352 local terms energy: -593.504038 where: bonds (distance) C4'-P energy: -119.834 bonds (distance) P-C4' energy: -94.839 flat angles C4'-P-C4' energy: -121.691 flat angles P-C4'-P energy: -89.530 tors. eta vs tors. theta energy: -167.610 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: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1839.541253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.541253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.447139 (E_RNA) where: Base-Base interactions energy: -1272.397 where: short stacking energy: -513.903 Base-Backbone interact. energy: -1.433 local terms energy: -568.617452 where: bonds (distance) C4'-P energy: -101.384 bonds (distance) P-C4' energy: -99.400 flat angles C4'-P-C4' energy: -125.553 flat angles P-C4'-P energy: -76.593 tors. eta vs tors. theta energy: -165.687 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1785.934724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.934724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.987331 (E_RNA) where: Base-Base interactions energy: -1186.519 where: short stacking energy: -493.591 Base-Backbone interact. energy: 0.454 local terms energy: -603.922485 where: bonds (distance) C4'-P energy: -109.649 bonds (distance) P-C4' energy: -111.988 flat angles C4'-P-C4' energy: -133.051 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -162.659 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: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1612.541580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.541580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.862048 (E_RNA) where: Base-Base interactions energy: -1121.475 where: short stacking energy: -473.520 Base-Backbone interact. energy: 1.935 local terms energy: -501.322486 where: bonds (distance) C4'-P energy: -101.094 bonds (distance) P-C4' energy: -93.501 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -132.889 Dist. restrs. and SS energy: 8.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1571.282890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.282890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.183716 (E_RNA) where: Base-Base interactions energy: -1032.882 where: short stacking energy: -439.989 Base-Backbone interact. energy: -4.165 local terms energy: -537.136811 where: bonds (distance) C4'-P energy: -106.372 bonds (distance) P-C4' energy: -114.068 flat angles C4'-P-C4' energy: -112.778 flat angles P-C4'-P energy: -72.502 tors. eta vs tors. theta energy: -131.417 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1459.045454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.045454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.736010 (E_RNA) where: Base-Base interactions energy: -1028.318 where: short stacking energy: -394.297 Base-Backbone interact. energy: -0.875 local terms energy: -446.542716 where: bonds (distance) C4'-P energy: -99.765 bonds (distance) P-C4' energy: -104.420 flat angles C4'-P-C4' energy: -104.729 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -94.920 Dist. restrs. and SS energy: 16.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2282.387195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.387195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.516509 (E_RNA) where: Base-Base interactions energy: -1588.450 where: short stacking energy: -666.215 Base-Backbone interact. energy: 4.033 local terms energy: -700.100260 where: bonds (distance) C4'-P energy: -110.820 bonds (distance) P-C4' energy: -128.029 flat angles C4'-P-C4' energy: -141.907 flat angles P-C4'-P energy: -98.619 tors. eta vs tors. theta energy: -220.726 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: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2206.130849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.130849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.123201 (E_RNA) where: Base-Base interactions energy: -1512.478 where: short stacking energy: -629.903 Base-Backbone interact. energy: 0.892 local terms energy: -696.537541 where: bonds (distance) C4'-P energy: -128.264 bonds (distance) P-C4' energy: -124.520 flat angles C4'-P-C4' energy: -145.583 flat angles P-C4'-P energy: -91.271 tors. eta vs tors. theta energy: -206.900 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2066.584576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.608347 (E_RNA) where: Base-Base interactions energy: -1433.484 where: short stacking energy: -609.725 Base-Backbone interact. energy: -0.767 local terms energy: -635.357420 where: bonds (distance) C4'-P energy: -101.559 bonds (distance) P-C4' energy: -129.747 flat angles C4'-P-C4' energy: -141.837 flat angles P-C4'-P energy: -76.711 tors. eta vs tors. theta energy: -185.503 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2058.309781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.309781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.162722 (E_RNA) where: Base-Base interactions energy: -1405.032 where: short stacking energy: -598.383 Base-Backbone interact. energy: -4.642 local terms energy: -651.488814 where: bonds (distance) C4'-P energy: -126.147 bonds (distance) P-C4' energy: -116.662 flat angles C4'-P-C4' energy: -129.949 flat angles P-C4'-P energy: -83.615 tors. eta vs tors. theta energy: -195.116 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1937.694139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.694139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.199176 (E_RNA) where: Base-Base interactions energy: -1344.923 where: short stacking energy: -557.166 Base-Backbone interact. energy: -1.473 local terms energy: -594.803520 where: bonds (distance) C4'-P energy: -118.659 bonds (distance) P-C4' energy: -95.200 flat angles C4'-P-C4' energy: -117.816 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -179.759 Dist. restrs. and SS energy: 3.505 (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: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1810.703985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.703985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.327942 (E_RNA) where: Base-Base interactions energy: -1222.747 where: short stacking energy: -535.931 Base-Backbone interact. energy: -1.664 local terms energy: -589.917023 where: bonds (distance) C4'-P energy: -109.734 bonds (distance) P-C4' energy: -120.061 flat angles C4'-P-C4' energy: -122.838 flat angles P-C4'-P energy: -74.917 tors. eta vs tors. theta energy: -162.366 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1785.614078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.614078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.124616 (E_RNA) where: Base-Base interactions energy: -1255.445 where: short stacking energy: -511.603 Base-Backbone interact. energy: 0.394 local terms energy: -533.073526 where: bonds (distance) C4'-P energy: -101.658 bonds (distance) P-C4' energy: -108.152 flat angles C4'-P-C4' energy: -107.118 flat angles P-C4'-P energy: -75.817 tors. eta vs tors. theta energy: -140.329 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1681.831474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.831474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.793708 (E_RNA) where: Base-Base interactions energy: -1184.352 where: short stacking energy: -489.903 Base-Backbone interact. energy: -2.273 local terms energy: -501.168098 where: bonds (distance) C4'-P energy: -91.859 bonds (distance) P-C4' energy: -103.020 flat angles C4'-P-C4' energy: -111.595 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -134.471 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: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1620.989853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.989853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.013996 (E_RNA) where: Base-Base interactions energy: -1135.361 where: short stacking energy: -461.524 Base-Backbone interact. energy: 4.714 local terms energy: -496.366625 where: bonds (distance) C4'-P energy: -109.900 bonds (distance) P-C4' energy: -76.648 flat angles C4'-P-C4' energy: -116.507 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -118.308 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: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1451.529663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.529663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.433744 (E_RNA) where: Base-Base interactions energy: -975.842 where: short stacking energy: -398.168 Base-Backbone interact. energy: -2.051 local terms energy: -483.540122 where: bonds (distance) C4'-P energy: -87.040 bonds (distance) P-C4' energy: -92.618 flat angles C4'-P-C4' energy: -107.323 flat angles P-C4'-P energy: -87.003 tors. eta vs tors. theta energy: -109.556 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2265.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.408626 (E_RNA) where: Base-Base interactions energy: -1554.479 where: short stacking energy: -640.468 Base-Backbone interact. energy: 7.599 local terms energy: -720.528089 where: bonds (distance) C4'-P energy: -131.540 bonds (distance) P-C4' energy: -137.671 flat angles C4'-P-C4' energy: -143.218 flat angles P-C4'-P energy: -97.702 tors. eta vs tors. theta energy: -210.398 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2165.084508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.084508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.434495 (E_RNA) where: Base-Base interactions energy: -1493.611 where: short stacking energy: -655.653 Base-Backbone interact. energy: -0.057 local terms energy: -673.766605 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -118.041 flat angles C4'-P-C4' energy: -149.928 flat angles P-C4'-P energy: -89.447 tors. eta vs tors. theta energy: -207.506 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2077.812530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.812530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.412759 (E_RNA) where: Base-Base interactions energy: -1445.031 where: short stacking energy: -604.214 Base-Backbone interact. energy: -0.786 local terms energy: -633.595720 where: bonds (distance) C4'-P energy: -98.634 bonds (distance) P-C4' energy: -112.457 flat angles C4'-P-C4' energy: -140.286 flat angles P-C4'-P energy: -97.525 tors. eta vs tors. theta energy: -184.693 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2016.364346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.364346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.269641 (E_RNA) where: Base-Base interactions energy: -1377.886 where: short stacking energy: -572.501 Base-Backbone interact. energy: -1.363 local terms energy: -640.019969 where: bonds (distance) C4'-P energy: -108.569 bonds (distance) P-C4' energy: -117.737 flat angles C4'-P-C4' energy: -136.788 flat angles P-C4'-P energy: -90.103 tors. eta vs tors. theta energy: -186.822 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: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1936.442584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.442584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.417936 (E_RNA) where: Base-Base interactions energy: -1309.066 where: short stacking energy: -561.347 Base-Backbone interact. energy: -0.826 local terms energy: -628.526831 where: bonds (distance) C4'-P energy: -104.518 bonds (distance) P-C4' energy: -120.494 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -87.133 tors. eta vs tors. theta energy: -181.273 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1799.312404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.312404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.824442 (E_RNA) where: Base-Base interactions energy: -1239.211 where: short stacking energy: -499.661 Base-Backbone interact. energy: -1.938 local terms energy: -560.675576 where: bonds (distance) C4'-P energy: -94.831 bonds (distance) P-C4' energy: -120.734 flat angles C4'-P-C4' energy: -130.321 flat angles P-C4'-P energy: -73.908 tors. eta vs tors. theta energy: -140.881 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: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1781.367091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.367091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.919542 (E_RNA) where: Base-Base interactions energy: -1202.253 where: short stacking energy: -511.280 Base-Backbone interact. energy: 0.905 local terms energy: -584.571472 where: bonds (distance) C4'-P energy: -105.377 bonds (distance) P-C4' energy: -116.819 flat angles C4'-P-C4' energy: -128.260 flat angles P-C4'-P energy: -78.938 tors. eta vs tors. theta energy: -155.177 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1611.567237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.567237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.167701 (E_RNA) where: Base-Base interactions energy: -1092.773 where: short stacking energy: -478.526 Base-Backbone interact. energy: -3.826 local terms energy: -519.568442 where: bonds (distance) C4'-P energy: -95.989 bonds (distance) P-C4' energy: -103.116 flat angles C4'-P-C4' energy: -115.212 flat angles P-C4'-P energy: -68.721 tors. eta vs tors. theta energy: -136.530 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1600.350314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.350314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.285791 (E_RNA) where: Base-Base interactions energy: -1088.182 where: short stacking energy: -446.445 Base-Backbone interact. energy: -1.372 local terms energy: -512.732453 where: bonds (distance) C4'-P energy: -95.182 bonds (distance) P-C4' energy: -107.803 flat angles C4'-P-C4' energy: -104.503 flat angles P-C4'-P energy: -65.136 tors. eta vs tors. theta energy: -140.108 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: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1487.123749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.123749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.034084 (E_RNA) where: Base-Base interactions energy: -1054.311 where: short stacking energy: -428.699 Base-Backbone interact. energy: 2.630 local terms energy: -440.353806 where: bonds (distance) C4'-P energy: -75.726 bonds (distance) P-C4' energy: -89.064 flat angles C4'-P-C4' energy: -97.167 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -120.575 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2258.278513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.278513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.291158 (E_RNA) where: Base-Base interactions energy: -1571.314 where: short stacking energy: -657.635 Base-Backbone interact. energy: 1.269 local terms energy: -689.245625 where: bonds (distance) C4'-P energy: -125.537 bonds (distance) P-C4' energy: -120.241 flat angles C4'-P-C4' energy: -148.893 flat angles P-C4'-P energy: -85.995 tors. eta vs tors. theta energy: -208.579 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2179.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.283049 (E_RNA) where: Base-Base interactions energy: -1496.808 where: short stacking energy: -654.005 Base-Backbone interact. energy: -1.725 local terms energy: -683.750660 where: bonds (distance) C4'-P energy: -120.122 bonds (distance) P-C4' energy: -106.727 flat angles C4'-P-C4' energy: -136.788 flat angles P-C4'-P energy: -106.641 tors. eta vs tors. theta energy: -213.472 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2077.240421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.240421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.379779 (E_RNA) where: Base-Base interactions energy: -1450.285 where: short stacking energy: -595.220 Base-Backbone interact. energy: -2.389 local terms energy: -627.705621 where: bonds (distance) C4'-P energy: -105.071 bonds (distance) P-C4' energy: -109.600 flat angles C4'-P-C4' energy: -134.662 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -188.083 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2015.056089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.056089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.431845 (E_RNA) where: Base-Base interactions energy: -1391.193 where: short stacking energy: -583.153 Base-Backbone interact. energy: 3.328 local terms energy: -629.567178 where: bonds (distance) C4'-P energy: -113.972 bonds (distance) P-C4' energy: -116.291 flat angles C4'-P-C4' energy: -128.824 flat angles P-C4'-P energy: -97.922 tors. eta vs tors. theta energy: -172.559 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2002.619471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.619471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.227365 (E_RNA) where: Base-Base interactions energy: -1393.009 where: short stacking energy: -604.509 Base-Backbone interact. energy: -1.493 local terms energy: -611.725491 where: bonds (distance) C4'-P energy: -111.307 bonds (distance) P-C4' energy: -114.063 flat angles C4'-P-C4' energy: -115.726 flat angles P-C4'-P energy: -83.011 tors. eta vs tors. theta energy: -187.618 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1872.282391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.282391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.927093 (E_RNA) where: Base-Base interactions energy: -1278.417 where: short stacking energy: -542.472 Base-Backbone interact. energy: 2.126 local terms energy: -599.636192 where: bonds (distance) C4'-P energy: -104.826 bonds (distance) P-C4' energy: -98.664 flat angles C4'-P-C4' energy: -133.399 flat angles P-C4'-P energy: -89.017 tors. eta vs tors. theta energy: -173.730 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1736.263492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.263492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.612719 (E_RNA) where: Base-Base interactions energy: -1234.036 where: short stacking energy: -493.413 Base-Backbone interact. energy: -0.436 local terms energy: -508.140904 where: bonds (distance) C4'-P energy: -81.143 bonds (distance) P-C4' energy: -90.356 flat angles C4'-P-C4' energy: -129.915 flat angles P-C4'-P energy: -71.024 tors. eta vs tors. theta energy: -135.702 Dist. restrs. and SS energy: 6.349 (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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1645.808148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.808148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.604322 (E_RNA) where: Base-Base interactions energy: -1116.120 where: short stacking energy: -469.620 Base-Backbone interact. energy: -4.665 local terms energy: -528.818960 where: bonds (distance) C4'-P energy: -96.416 bonds (distance) P-C4' energy: -113.023 flat angles C4'-P-C4' energy: -99.783 flat angles P-C4'-P energy: -83.479 tors. eta vs tors. theta energy: -136.118 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1574.826608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.826608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.679261 (E_RNA) where: Base-Base interactions energy: -1065.518 where: short stacking energy: -444.412 Base-Backbone interact. energy: 1.921 local terms energy: -516.082136 where: bonds (distance) C4'-P energy: -98.927 bonds (distance) P-C4' energy: -95.687 flat angles C4'-P-C4' energy: -119.307 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -133.859 Dist. restrs. and SS energy: 4.853 (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: 397 Temperature: 1.350000 Total energy: -1489.871905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.871905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.333581 (E_RNA) where: Base-Base interactions energy: -1039.193 where: short stacking energy: -421.317 Base-Backbone interact. energy: -2.748 local terms energy: -454.392599 where: bonds (distance) C4'-P energy: -80.035 bonds (distance) P-C4' energy: -93.332 flat angles C4'-P-C4' energy: -104.695 flat angles P-C4'-P energy: -64.542 tors. eta vs tors. theta energy: -111.789 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2265.122103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.122103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.460989 (E_RNA) where: Base-Base interactions energy: -1548.484 where: short stacking energy: -648.742 Base-Backbone interact. energy: -0.404 local terms energy: -718.573554 where: bonds (distance) C4'-P energy: -124.081 bonds (distance) P-C4' energy: -135.035 flat angles C4'-P-C4' energy: -147.789 flat angles P-C4'-P energy: -104.943 tors. eta vs tors. theta energy: -206.725 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2177.046834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.046834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.969774 (E_RNA) where: Base-Base interactions energy: -1490.250 where: short stacking energy: -640.707 Base-Backbone interact. energy: 0.196 local terms energy: -688.915906 where: bonds (distance) C4'-P energy: -119.848 bonds (distance) P-C4' energy: -128.039 flat angles C4'-P-C4' energy: -138.252 flat angles P-C4'-P energy: -99.643 tors. eta vs tors. theta energy: -203.134 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: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2045.962668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.962668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.890801 (E_RNA) where: Base-Base interactions energy: -1404.010 where: short stacking energy: -596.985 Base-Backbone interact. energy: -3.153 local terms energy: -642.727589 where: bonds (distance) C4'-P energy: -119.602 bonds (distance) P-C4' energy: -108.111 flat angles C4'-P-C4' energy: -134.685 flat angles P-C4'-P energy: -87.062 tors. eta vs tors. theta energy: -193.268 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1972.994488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.994488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.418897 (E_RNA) where: Base-Base interactions energy: -1355.474 where: short stacking energy: -566.240 Base-Backbone interact. energy: -0.614 local terms energy: -618.330491 where: bonds (distance) C4'-P energy: -110.932 bonds (distance) P-C4' energy: -103.832 flat angles C4'-P-C4' energy: -145.143 flat angles P-C4'-P energy: -79.917 tors. eta vs tors. theta energy: -178.507 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1955.322608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.322608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.450836 (E_RNA) where: Base-Base interactions energy: -1354.333 where: short stacking energy: -555.427 Base-Backbone interact. energy: -0.305 local terms energy: -606.812303 where: bonds (distance) C4'-P energy: -107.310 bonds (distance) P-C4' energy: -118.276 flat angles C4'-P-C4' energy: -122.031 flat angles P-C4'-P energy: -83.725 tors. eta vs tors. theta energy: -175.471 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1868.496588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.496588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.597191 (E_RNA) where: Base-Base interactions energy: -1293.929 where: short stacking energy: -557.512 Base-Backbone interact. energy: -0.239 local terms energy: -576.429467 where: bonds (distance) C4'-P energy: -88.333 bonds (distance) P-C4' energy: -100.464 flat angles C4'-P-C4' energy: -126.075 flat angles P-C4'-P energy: -92.609 tors. eta vs tors. theta energy: -168.949 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1738.336594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.336594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.515009 (E_RNA) where: Base-Base interactions energy: -1185.681 where: short stacking energy: -484.325 Base-Backbone interact. energy: 1.335 local terms energy: -557.169759 where: bonds (distance) C4'-P energy: -111.420 bonds (distance) P-C4' energy: -118.055 flat angles C4'-P-C4' energy: -113.374 flat angles P-C4'-P energy: -73.624 tors. eta vs tors. theta energy: -140.698 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1611.744983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.744983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.560608 (E_RNA) where: Base-Base interactions energy: -1119.426 where: short stacking energy: -470.333 Base-Backbone interact. energy: -1.531 local terms energy: -493.603125 where: bonds (distance) C4'-P energy: -94.482 bonds (distance) P-C4' energy: -97.175 flat angles C4'-P-C4' energy: -113.057 flat angles P-C4'-P energy: -65.417 tors. eta vs tors. theta energy: -123.472 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: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1532.494950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.494950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.535090 (E_RNA) where: Base-Base interactions energy: -1035.607 where: short stacking energy: -445.500 Base-Backbone interact. energy: 1.682 local terms energy: -505.609690 where: bonds (distance) C4'-P energy: -107.433 bonds (distance) P-C4' energy: -108.923 flat angles C4'-P-C4' energy: -103.596 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -121.304 Dist. restrs. and SS energy: 7.040 (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: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1509.094114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.094114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.344375 (E_RNA) where: Base-Base interactions energy: -1011.800 where: short stacking energy: -423.957 Base-Backbone interact. energy: -1.695 local terms energy: -506.848891 where: bonds (distance) C4'-P energy: -105.976 bonds (distance) P-C4' energy: -116.706 flat angles C4'-P-C4' energy: -116.525 flat angles P-C4'-P energy: -52.669 tors. eta vs tors. theta energy: -114.972 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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2260.564758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.564758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.640249 (E_RNA) where: Base-Base interactions energy: -1554.953 where: short stacking energy: -648.923 Base-Backbone interact. energy: 9.045 local terms energy: -716.732106 where: bonds (distance) C4'-P energy: -127.688 bonds (distance) P-C4' energy: -130.642 flat angles C4'-P-C4' energy: -147.079 flat angles P-C4'-P energy: -101.672 tors. eta vs tors. theta energy: -209.651 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2183.462955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.462955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.562089 (E_RNA) where: Base-Base interactions energy: -1490.873 where: short stacking energy: -616.171 Base-Backbone interact. energy: -2.222 local terms energy: -693.467023 where: bonds (distance) C4'-P energy: -122.964 bonds (distance) P-C4' energy: -116.113 flat angles C4'-P-C4' energy: -155.963 flat angles P-C4'-P energy: -93.158 tors. eta vs tors. theta energy: -205.269 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: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2016.219154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.219154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.270572 (E_RNA) where: Base-Base interactions energy: -1397.642 where: short stacking energy: -580.637 Base-Backbone interact. energy: -1.942 local terms energy: -619.686569 where: bonds (distance) C4'-P energy: -114.975 bonds (distance) P-C4' energy: -110.388 flat angles C4'-P-C4' energy: -136.342 flat angles P-C4'-P energy: -83.983 tors. eta vs tors. theta energy: -173.998 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2017.877656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.877656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.687785 (E_RNA) where: Base-Base interactions energy: -1383.583 where: short stacking energy: -571.803 Base-Backbone interact. energy: -2.345 local terms energy: -635.760232 where: bonds (distance) C4'-P energy: -103.892 bonds (distance) P-C4' energy: -116.181 flat angles C4'-P-C4' energy: -142.161 flat angles P-C4'-P energy: -86.643 tors. eta vs tors. theta energy: -186.883 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1972.035913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.035913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.764993 (E_RNA) where: Base-Base interactions energy: -1380.120 where: short stacking energy: -578.032 Base-Backbone interact. energy: 1.273 local terms energy: -595.918354 where: bonds (distance) C4'-P energy: -93.744 bonds (distance) P-C4' energy: -107.858 flat angles C4'-P-C4' energy: -132.054 flat angles P-C4'-P energy: -85.341 tors. eta vs tors. theta energy: -176.921 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1807.116800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.116800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.350001 (E_RNA) where: Base-Base interactions energy: -1233.721 where: short stacking energy: -512.236 Base-Backbone interact. energy: -2.670 local terms energy: -573.958334 where: bonds (distance) C4'-P energy: -113.215 bonds (distance) P-C4' energy: -100.032 flat angles C4'-P-C4' energy: -120.589 flat angles P-C4'-P energy: -80.411 tors. eta vs tors. theta energy: -159.711 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: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1761.781428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.781428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.778672 (E_RNA) where: Base-Base interactions energy: -1222.450 where: short stacking energy: -497.101 Base-Backbone interact. energy: 4.151 local terms energy: -546.479407 where: bonds (distance) C4'-P energy: -93.206 bonds (distance) P-C4' energy: -104.145 flat angles C4'-P-C4' energy: -109.007 flat angles P-C4'-P energy: -79.162 tors. eta vs tors. theta energy: -160.959 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1700.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.203632 (E_RNA) where: Base-Base interactions energy: -1164.975 where: short stacking energy: -475.448 Base-Backbone interact. energy: 1.297 local terms energy: -541.525252 where: bonds (distance) C4'-P energy: -88.817 bonds (distance) P-C4' energy: -115.417 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -76.227 tors. eta vs tors. theta energy: -131.142 Dist. restrs. and SS energy: 4.876 (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: 399 Temperature: 1.300000 Total energy: -1609.299198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.299198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.520213 (E_RNA) where: Base-Base interactions energy: -1104.166 where: short stacking energy: -453.027 Base-Backbone interact. energy: -0.621 local terms energy: -507.732860 where: bonds (distance) C4'-P energy: -91.040 bonds (distance) P-C4' energy: -102.343 flat angles C4'-P-C4' energy: -107.026 flat angles P-C4'-P energy: -73.410 tors. eta vs tors. theta energy: -133.914 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1498.898201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.898201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.376654 (E_RNA) where: Base-Base interactions energy: -1024.458 where: short stacking energy: -409.150 Base-Backbone interact. energy: -0.994 local terms energy: -476.924472 where: bonds (distance) C4'-P energy: -91.888 bonds (distance) P-C4' energy: -108.914 flat angles C4'-P-C4' energy: -97.580 flat angles P-C4'-P energy: -67.118 tors. eta vs tors. theta energy: -111.425 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2230.660256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.660256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.519643 (E_RNA) where: Base-Base interactions energy: -1541.542 where: short stacking energy: -646.263 Base-Backbone interact. energy: 5.816 local terms energy: -695.794476 where: bonds (distance) C4'-P energy: -117.474 bonds (distance) P-C4' energy: -130.268 flat angles C4'-P-C4' energy: -143.193 flat angles P-C4'-P energy: -101.375 tors. eta vs tors. theta energy: -203.484 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2208.447474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.447474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.842498 (E_RNA) where: Base-Base interactions energy: -1516.633 where: short stacking energy: -627.186 Base-Backbone interact. energy: -2.967 local terms energy: -690.242319 where: bonds (distance) C4'-P energy: -124.515 bonds (distance) P-C4' energy: -124.060 flat angles C4'-P-C4' energy: -145.432 flat angles P-C4'-P energy: -92.136 tors. eta vs tors. theta energy: -204.100 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2088.377118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.377118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.061019 (E_RNA) where: Base-Base interactions energy: -1419.235 where: short stacking energy: -594.998 Base-Backbone interact. energy: -5.222 local terms energy: -667.604468 where: bonds (distance) C4'-P energy: -118.376 bonds (distance) P-C4' energy: -123.962 flat angles C4'-P-C4' energy: -140.904 flat angles P-C4'-P energy: -86.738 tors. eta vs tors. theta energy: -197.625 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1985.632485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.632485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.932556 (E_RNA) where: Base-Base interactions energy: -1378.687 where: short stacking energy: -594.373 Base-Backbone interact. energy: 2.505 local terms energy: -612.750291 where: bonds (distance) C4'-P energy: -111.911 bonds (distance) P-C4' energy: -109.756 flat angles C4'-P-C4' energy: -133.369 flat angles P-C4'-P energy: -82.565 tors. eta vs tors. theta energy: -175.149 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: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1906.188154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.188154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.794765 (E_RNA) where: Base-Base interactions energy: -1302.519 where: short stacking energy: -542.842 Base-Backbone interact. energy: -0.447 local terms energy: -606.828724 where: bonds (distance) C4'-P energy: -115.682 bonds (distance) P-C4' energy: -117.184 flat angles C4'-P-C4' energy: -110.083 flat angles P-C4'-P energy: -91.770 tors. eta vs tors. theta energy: -172.109 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1802.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.987944 (E_RNA) where: Base-Base interactions energy: -1249.758 where: short stacking energy: -516.817 Base-Backbone interact. energy: -2.511 local terms energy: -559.719438 where: bonds (distance) C4'-P energy: -107.447 bonds (distance) P-C4' energy: -96.958 flat angles C4'-P-C4' energy: -118.145 flat angles P-C4'-P energy: -82.802 tors. eta vs tors. theta energy: -154.369 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1751.599562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.599562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.961157 (E_RNA) where: Base-Base interactions energy: -1187.139 where: short stacking energy: -508.155 Base-Backbone interact. energy: -0.473 local terms energy: -567.349157 where: bonds (distance) C4'-P energy: -105.741 bonds (distance) P-C4' energy: -116.152 flat angles C4'-P-C4' energy: -125.706 flat angles P-C4'-P energy: -73.907 tors. eta vs tors. theta energy: -145.842 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1697.735952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.735952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.192711 (E_RNA) where: Base-Base interactions energy: -1152.883 where: short stacking energy: -453.370 Base-Backbone interact. energy: -5.519 local terms energy: -541.791088 where: bonds (distance) C4'-P energy: -87.027 bonds (distance) P-C4' energy: -104.068 flat angles C4'-P-C4' energy: -113.282 flat angles P-C4'-P energy: -81.039 tors. eta vs tors. theta energy: -156.375 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: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1588.266924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.266924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.666736 (E_RNA) where: Base-Base interactions energy: -1097.725 where: short stacking energy: -459.065 Base-Backbone interact. energy: -0.850 local terms energy: -493.092266 where: bonds (distance) C4'-P energy: -88.924 bonds (distance) P-C4' energy: -95.352 flat angles C4'-P-C4' energy: -101.826 flat angles P-C4'-P energy: -80.446 tors. eta vs tors. theta energy: -126.545 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: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1463.027093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.027093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.431500 (E_RNA) where: Base-Base interactions energy: -1023.133 where: short stacking energy: -409.009 Base-Backbone interact. energy: 1.822 local terms energy: -451.120611 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -84.027 flat angles C4'-P-C4' energy: -120.136 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -99.433 Dist. restrs. and SS energy: 9.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2261.428305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.428305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.011233 (E_RNA) where: Base-Base interactions energy: -1563.138 where: short stacking energy: -638.544 Base-Backbone interact. energy: -1.985 local terms energy: -698.888166 where: bonds (distance) C4'-P energy: -126.113 bonds (distance) P-C4' energy: -117.379 flat angles C4'-P-C4' energy: -139.694 flat angles P-C4'-P energy: -106.733 tors. eta vs tors. theta energy: -208.969 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2174.871086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.871086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.005844 (E_RNA) where: Base-Base interactions energy: -1503.670 where: short stacking energy: -609.531 Base-Backbone interact. energy: -1.968 local terms energy: -672.368596 where: bonds (distance) C4'-P energy: -122.759 bonds (distance) P-C4' energy: -125.229 flat angles C4'-P-C4' energy: -131.620 flat angles P-C4'-P energy: -97.093 tors. eta vs tors. theta energy: -195.666 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2064.189469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.189469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.714464 (E_RNA) where: Base-Base interactions energy: -1430.162 where: short stacking energy: -595.381 Base-Backbone interact. energy: -2.474 local terms energy: -636.077986 where: bonds (distance) C4'-P energy: -114.740 bonds (distance) P-C4' energy: -104.083 flat angles C4'-P-C4' energy: -138.869 flat angles P-C4'-P energy: -85.114 tors. eta vs tors. theta energy: -193.272 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1976.802996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.802996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.474050 (E_RNA) where: Base-Base interactions energy: -1361.025 where: short stacking energy: -576.062 Base-Backbone interact. energy: -1.357 local terms energy: -619.092270 where: bonds (distance) C4'-P energy: -111.328 bonds (distance) P-C4' energy: -106.429 flat angles C4'-P-C4' energy: -137.339 flat angles P-C4'-P energy: -88.435 tors. eta vs tors. theta energy: -175.561 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1937.389807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.389807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.176375 (E_RNA) where: Base-Base interactions energy: -1341.256 where: short stacking energy: -541.135 Base-Backbone interact. energy: -3.173 local terms energy: -597.747762 where: bonds (distance) C4'-P energy: -120.592 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -127.636 flat angles P-C4'-P energy: -70.428 tors. eta vs tors. theta energy: -171.662 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1819.435757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.435757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.231424 (E_RNA) where: Base-Base interactions energy: -1244.098 where: short stacking energy: -523.043 Base-Backbone interact. energy: 1.013 local terms energy: -578.146895 where: bonds (distance) C4'-P energy: -105.935 bonds (distance) P-C4' energy: -111.844 flat angles C4'-P-C4' energy: -129.559 flat angles P-C4'-P energy: -77.417 tors. eta vs tors. theta energy: -153.393 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: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1749.212265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.212265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.763231 (E_RNA) where: Base-Base interactions energy: -1200.526 where: short stacking energy: -481.731 Base-Backbone interact. energy: -3.222 local terms energy: -550.015889 where: bonds (distance) C4'-P energy: -102.159 bonds (distance) P-C4' energy: -100.668 flat angles C4'-P-C4' energy: -110.183 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -160.151 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1637.907797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.907797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.374943 (E_RNA) where: Base-Base interactions energy: -1114.457 where: short stacking energy: -470.984 Base-Backbone interact. energy: 3.405 local terms energy: -532.322754 where: bonds (distance) C4'-P energy: -99.882 bonds (distance) P-C4' energy: -103.101 flat angles C4'-P-C4' energy: -123.099 flat angles P-C4'-P energy: -69.874 tors. eta vs tors. theta energy: -136.368 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1584.393996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.393996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.452168 (E_RNA) where: Base-Base interactions energy: -1074.173 where: short stacking energy: -437.102 Base-Backbone interact. energy: 1.345 local terms energy: -514.624107 where: bonds (distance) C4'-P energy: -111.464 bonds (distance) P-C4' energy: -96.931 flat angles C4'-P-C4' energy: -108.350 flat angles P-C4'-P energy: -74.514 tors. eta vs tors. theta energy: -123.365 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1489.258442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.258442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.167027 (E_RNA) where: Base-Base interactions energy: -1050.175 where: short stacking energy: -415.522 Base-Backbone interact. energy: 2.342 local terms energy: -452.333842 where: bonds (distance) C4'-P energy: -82.364 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -102.066 flat angles P-C4'-P energy: -75.105 tors. eta vs tors. theta energy: -117.935 Dist. restrs. and SS energy: 10.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2244.160131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.160131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.261191 (E_RNA) where: Base-Base interactions energy: -1569.989 where: short stacking energy: -641.042 Base-Backbone interact. energy: -0.653 local terms energy: -674.619448 where: bonds (distance) C4'-P energy: -120.793 bonds (distance) P-C4' energy: -115.103 flat angles C4'-P-C4' energy: -131.958 flat angles P-C4'-P energy: -108.755 tors. eta vs tors. theta energy: -198.011 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2191.371917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.371917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.953142 (E_RNA) where: Base-Base interactions energy: -1499.944 where: short stacking energy: -635.406 Base-Backbone interact. energy: -1.542 local terms energy: -691.466804 where: bonds (distance) C4'-P energy: -130.434 bonds (distance) P-C4' energy: -125.315 flat angles C4'-P-C4' energy: -135.559 flat angles P-C4'-P energy: -90.596 tors. eta vs tors. theta energy: -209.563 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: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2079.606327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.606327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.835540 (E_RNA) where: Base-Base interactions energy: -1421.197 where: short stacking energy: -604.468 Base-Backbone interact. energy: 2.461 local terms energy: -665.099640 where: bonds (distance) C4'-P energy: -125.623 bonds (distance) P-C4' energy: -121.431 flat angles C4'-P-C4' energy: -141.229 flat angles P-C4'-P energy: -89.182 tors. eta vs tors. theta energy: -187.635 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: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1993.247850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.247850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.501044 (E_RNA) where: Base-Base interactions energy: -1369.533 where: short stacking energy: -570.385 Base-Backbone interact. energy: -3.572 local terms energy: -624.395781 where: bonds (distance) C4'-P energy: -111.835 bonds (distance) P-C4' energy: -116.843 flat angles C4'-P-C4' energy: -120.958 flat angles P-C4'-P energy: -96.037 tors. eta vs tors. theta energy: -178.724 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1922.796445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.796445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.828307 (E_RNA) where: Base-Base interactions energy: -1322.165 where: short stacking energy: -542.154 Base-Backbone interact. energy: -1.422 local terms energy: -605.240911 where: bonds (distance) C4'-P energy: -121.040 bonds (distance) P-C4' energy: -97.044 flat angles C4'-P-C4' energy: -131.933 flat angles P-C4'-P energy: -78.734 tors. eta vs tors. theta energy: -176.490 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1835.300828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.300828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.063735 (E_RNA) where: Base-Base interactions energy: -1258.659 where: short stacking energy: -525.633 Base-Backbone interact. energy: -2.488 local terms energy: -577.916648 where: bonds (distance) C4'-P energy: -105.772 bonds (distance) P-C4' energy: -110.521 flat angles C4'-P-C4' energy: -129.771 flat angles P-C4'-P energy: -79.819 tors. eta vs tors. theta energy: -152.033 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: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1796.771358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.771358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.134259 (E_RNA) where: Base-Base interactions energy: -1238.019 where: short stacking energy: -501.754 Base-Backbone interact. energy: -1.322 local terms energy: -561.793757 where: bonds (distance) C4'-P energy: -104.300 bonds (distance) P-C4' energy: -94.365 flat angles C4'-P-C4' energy: -122.200 flat angles P-C4'-P energy: -81.317 tors. eta vs tors. theta energy: -159.611 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: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1638.805202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.805202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.200556 (E_RNA) where: Base-Base interactions energy: -1127.692 where: short stacking energy: -447.861 Base-Backbone interact. energy: -0.231 local terms energy: -514.277903 where: bonds (distance) C4'-P energy: -100.934 bonds (distance) P-C4' energy: -113.945 flat angles C4'-P-C4' energy: -110.754 flat angles P-C4'-P energy: -68.781 tors. eta vs tors. theta energy: -119.864 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1566.876191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.876191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.947304 (E_RNA) where: Base-Base interactions energy: -1089.939 where: short stacking energy: -431.069 Base-Backbone interact. energy: 1.965 local terms energy: -482.973661 where: bonds (distance) C4'-P energy: -96.924 bonds (distance) P-C4' energy: -90.228 flat angles C4'-P-C4' energy: -112.010 flat angles P-C4'-P energy: -64.701 tors. eta vs tors. theta energy: -119.111 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1481.263184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.263184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.581328 (E_RNA) where: Base-Base interactions energy: -1015.262 where: short stacking energy: -397.223 Base-Backbone interact. energy: 0.592 local terms energy: -470.911688 where: bonds (distance) C4'-P energy: -82.010 bonds (distance) P-C4' energy: -104.745 flat angles C4'-P-C4' energy: -108.087 flat angles P-C4'-P energy: -70.836 tors. eta vs tors. theta energy: -105.234 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: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2248.224419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.224419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.890444 (E_RNA) where: Base-Base interactions energy: -1560.259 where: short stacking energy: -658.144 Base-Backbone interact. energy: -1.017 local terms energy: -689.614201 where: bonds (distance) C4'-P energy: -124.542 bonds (distance) P-C4' energy: -122.475 flat angles C4'-P-C4' energy: -143.048 flat angles P-C4'-P energy: -96.658 tors. eta vs tors. theta energy: -202.890 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: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2191.496572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.496572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.990329 (E_RNA) where: Base-Base interactions energy: -1496.366 where: short stacking energy: -647.644 Base-Backbone interact. energy: -2.725 local terms energy: -693.899247 where: bonds (distance) C4'-P energy: -116.159 bonds (distance) P-C4' energy: -130.452 flat angles C4'-P-C4' energy: -147.144 flat angles P-C4'-P energy: -89.078 tors. eta vs tors. theta energy: -211.066 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2077.084602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.084602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.324703 (E_RNA) where: Base-Base interactions energy: -1444.304 where: short stacking energy: -609.835 Base-Backbone interact. energy: -2.564 local terms energy: -634.456408 where: bonds (distance) C4'-P energy: -110.923 bonds (distance) P-C4' energy: -103.562 flat angles C4'-P-C4' energy: -137.805 flat angles P-C4'-P energy: -90.359 tors. eta vs tors. theta energy: -191.807 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2009.759960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.759960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.810377 (E_RNA) where: Base-Base interactions energy: -1377.186 where: short stacking energy: -584.784 Base-Backbone interact. energy: -1.936 local terms energy: -633.689005 where: bonds (distance) C4'-P energy: -116.057 bonds (distance) P-C4' energy: -120.558 flat angles C4'-P-C4' energy: -121.482 flat angles P-C4'-P energy: -90.700 tors. eta vs tors. theta energy: -184.891 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: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1957.107672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.107672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.087866 (E_RNA) where: Base-Base interactions energy: -1352.354 where: short stacking energy: -550.957 Base-Backbone interact. energy: -1.589 local terms energy: -610.145298 where: bonds (distance) C4'-P energy: -98.950 bonds (distance) P-C4' energy: -109.620 flat angles C4'-P-C4' energy: -138.822 flat angles P-C4'-P energy: -82.541 tors. eta vs tors. theta energy: -180.212 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1787.711392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.711392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.655402 (E_RNA) where: Base-Base interactions energy: -1224.048 where: short stacking energy: -502.332 Base-Backbone interact. energy: -4.923 local terms energy: -561.684561 where: bonds (distance) C4'-P energy: -101.759 bonds (distance) P-C4' energy: -96.830 flat angles C4'-P-C4' energy: -122.268 flat angles P-C4'-P energy: -87.757 tors. eta vs tors. theta energy: -153.070 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1757.585099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.585099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.784313 (E_RNA) where: Base-Base interactions energy: -1198.591 where: short stacking energy: -497.180 Base-Backbone interact. energy: -2.379 local terms energy: -561.814164 where: bonds (distance) C4'-P energy: -116.879 bonds (distance) P-C4' energy: -92.596 flat angles C4'-P-C4' energy: -123.845 flat angles P-C4'-P energy: -71.871 tors. eta vs tors. theta energy: -156.623 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: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1646.794222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.794222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.350705 (E_RNA) where: Base-Base interactions energy: -1115.556 where: short stacking energy: -452.272 Base-Backbone interact. energy: -2.185 local terms energy: -530.609850 where: bonds (distance) C4'-P energy: -95.413 bonds (distance) P-C4' energy: -97.138 flat angles C4'-P-C4' energy: -123.540 flat angles P-C4'-P energy: -80.487 tors. eta vs tors. theta energy: -134.032 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1559.175662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.175662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.250531 (E_RNA) where: Base-Base interactions energy: -1085.339 where: short stacking energy: -449.488 Base-Backbone interact. energy: -2.170 local terms energy: -474.741988 where: bonds (distance) C4'-P energy: -94.209 bonds (distance) P-C4' energy: -91.696 flat angles C4'-P-C4' energy: -102.006 flat angles P-C4'-P energy: -56.544 tors. eta vs tors. theta energy: -130.288 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: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1453.360329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.360329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.224265 (E_RNA) where: Base-Base interactions energy: -984.192 where: short stacking energy: -393.261 Base-Backbone interact. energy: -2.525 local terms energy: -473.507649 where: bonds (distance) C4'-P energy: -98.713 bonds (distance) P-C4' energy: -87.291 flat angles C4'-P-C4' energy: -100.750 flat angles P-C4'-P energy: -62.933 tors. eta vs tors. theta energy: -123.821 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2221.965569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.965569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.516035 (E_RNA) where: Base-Base interactions energy: -1531.499 where: short stacking energy: -652.997 Base-Backbone interact. energy: -1.416 local terms energy: -690.601585 where: bonds (distance) C4'-P energy: -107.133 bonds (distance) P-C4' energy: -130.092 flat angles C4'-P-C4' energy: -154.954 flat angles P-C4'-P energy: -98.725 tors. eta vs tors. theta energy: -199.697 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2204.409278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.409278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.007076 (E_RNA) where: Base-Base interactions energy: -1529.054 where: short stacking energy: -622.789 Base-Backbone interact. energy: -0.335 local terms energy: -677.618695 where: bonds (distance) C4'-P energy: -119.827 bonds (distance) P-C4' energy: -117.661 flat angles C4'-P-C4' energy: -140.581 flat angles P-C4'-P energy: -94.612 tors. eta vs tors. theta energy: -204.937 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2076.421054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.519534 (E_RNA) where: Base-Base interactions energy: -1434.951 where: short stacking energy: -595.187 Base-Backbone interact. energy: -1.582 local terms energy: -644.987012 where: bonds (distance) C4'-P energy: -106.171 bonds (distance) P-C4' energy: -119.483 flat angles C4'-P-C4' energy: -138.514 flat angles P-C4'-P energy: -89.335 tors. eta vs tors. theta energy: -191.484 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2004.521517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.521517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.291020 (E_RNA) where: Base-Base interactions energy: -1350.768 where: short stacking energy: -569.072 Base-Backbone interact. energy: -2.015 local terms energy: -654.508326 where: bonds (distance) C4'-P energy: -129.682 bonds (distance) P-C4' energy: -119.609 flat angles C4'-P-C4' energy: -127.209 flat angles P-C4'-P energy: -92.750 tors. eta vs tors. theta energy: -185.257 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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1946.700999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.700999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.873958 (E_RNA) where: Base-Base interactions energy: -1324.533 where: short stacking energy: -574.537 Base-Backbone interact. energy: -2.798 local terms energy: -629.543091 where: bonds (distance) C4'-P energy: -106.005 bonds (distance) P-C4' energy: -115.836 flat angles C4'-P-C4' energy: -139.007 flat angles P-C4'-P energy: -85.276 tors. eta vs tors. theta energy: -183.420 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1831.303989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.303989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.083338 (E_RNA) where: Base-Base interactions energy: -1250.500 where: short stacking energy: -525.004 Base-Backbone interact. energy: 1.074 local terms energy: -589.657500 where: bonds (distance) C4'-P energy: -94.636 bonds (distance) P-C4' energy: -117.154 flat angles C4'-P-C4' energy: -132.197 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -159.676 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1762.641262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.641262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.716921 (E_RNA) where: Base-Base interactions energy: -1200.941 where: short stacking energy: -492.964 Base-Backbone interact. energy: -2.837 local terms energy: -560.938696 where: bonds (distance) C4'-P energy: -99.718 bonds (distance) P-C4' energy: -108.146 flat angles C4'-P-C4' energy: -127.966 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -149.797 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1645.224753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.850247 (E_RNA) where: Base-Base interactions energy: -1113.676 where: short stacking energy: -457.619 Base-Backbone interact. energy: -2.206 local terms energy: -535.968263 where: bonds (distance) C4'-P energy: -104.657 bonds (distance) P-C4' energy: -104.261 flat angles C4'-P-C4' energy: -112.044 flat angles P-C4'-P energy: -74.395 tors. eta vs tors. theta energy: -140.611 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1551.348088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.348088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.500515 (E_RNA) where: Base-Base interactions energy: -1047.580 where: short stacking energy: -430.469 Base-Backbone interact. energy: 2.013 local terms energy: -515.933301 where: bonds (distance) C4'-P energy: -108.370 bonds (distance) P-C4' energy: -109.202 flat angles C4'-P-C4' energy: -84.285 flat angles P-C4'-P energy: -77.682 tors. eta vs tors. theta energy: -136.394 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1471.518491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.518491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.457379 (E_RNA) where: Base-Base interactions energy: -1002.070 where: short stacking energy: -403.193 Base-Backbone interact. energy: 3.169 local terms energy: -478.556009 where: bonds (distance) C4'-P energy: -97.627 bonds (distance) P-C4' energy: -98.352 flat angles C4'-P-C4' energy: -110.753 flat angles P-C4'-P energy: -60.270 tors. eta vs tors. theta energy: -111.554 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: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2202.603599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.603599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.113366 (E_RNA) where: Base-Base interactions energy: -1510.739 where: short stacking energy: -636.630 Base-Backbone interact. energy: -1.929 local terms energy: -691.445687 where: bonds (distance) C4'-P energy: -123.506 bonds (distance) P-C4' energy: -123.041 flat angles C4'-P-C4' energy: -139.845 flat angles P-C4'-P energy: -101.413 tors. eta vs tors. theta energy: -203.641 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2193.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.920390 (E_RNA) where: Base-Base interactions energy: -1481.215 where: short stacking energy: -639.493 Base-Backbone interact. energy: -3.124 local terms energy: -711.582067 where: bonds (distance) C4'-P energy: -126.089 bonds (distance) P-C4' energy: -126.951 flat angles C4'-P-C4' energy: -150.455 flat angles P-C4'-P energy: -93.689 tors. eta vs tors. theta energy: -214.399 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: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2074.609493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.609493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.043178 (E_RNA) where: Base-Base interactions energy: -1439.433 where: short stacking energy: -601.799 Base-Backbone interact. energy: -1.347 local terms energy: -643.262610 where: bonds (distance) C4'-P energy: -104.424 bonds (distance) P-C4' energy: -122.721 flat angles C4'-P-C4' energy: -138.330 flat angles P-C4'-P energy: -86.208 tors. eta vs tors. theta energy: -191.580 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2009.514256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.514256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.274144 (E_RNA) where: Base-Base interactions energy: -1379.037 where: short stacking energy: -585.200 Base-Backbone interact. energy: -2.620 local terms energy: -630.617272 where: bonds (distance) C4'-P energy: -97.736 bonds (distance) P-C4' energy: -117.619 flat angles C4'-P-C4' energy: -129.694 flat angles P-C4'-P energy: -101.188 tors. eta vs tors. theta energy: -184.381 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: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1926.106017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.106017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.778523 (E_RNA) where: Base-Base interactions energy: -1319.634 where: short stacking energy: -567.318 Base-Backbone interact. energy: -0.131 local terms energy: -618.013677 where: bonds (distance) C4'-P energy: -106.661 bonds (distance) P-C4' energy: -113.906 flat angles C4'-P-C4' energy: -134.541 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -178.234 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1903.858098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.858098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.624219 (E_RNA) where: Base-Base interactions energy: -1285.246 where: short stacking energy: -526.100 Base-Backbone interact. energy: 0.150 local terms energy: -629.528456 where: bonds (distance) C4'-P energy: -109.475 bonds (distance) P-C4' energy: -127.224 flat angles C4'-P-C4' energy: -126.427 flat angles P-C4'-P energy: -82.069 tors. eta vs tors. theta energy: -184.334 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1782.499712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.499712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.732753 (E_RNA) where: Base-Base interactions energy: -1225.238 where: short stacking energy: -527.486 Base-Backbone interact. energy: -0.763 local terms energy: -559.732475 where: bonds (distance) C4'-P energy: -88.186 bonds (distance) P-C4' energy: -90.322 flat angles C4'-P-C4' energy: -131.001 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -165.375 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1603.773690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.773690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.183292 (E_RNA) where: Base-Base interactions energy: -1106.787 where: short stacking energy: -463.091 Base-Backbone interact. energy: 7.962 local terms energy: -513.357524 where: bonds (distance) C4'-P energy: -104.600 bonds (distance) P-C4' energy: -94.811 flat angles C4'-P-C4' energy: -105.670 flat angles P-C4'-P energy: -77.291 tors. eta vs tors. theta energy: -130.985 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1592.088736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.088736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.567765 (E_RNA) where: Base-Base interactions energy: -1080.936 where: short stacking energy: -416.591 Base-Backbone interact. energy: -0.734 local terms energy: -513.897627 where: bonds (distance) C4'-P energy: -106.798 bonds (distance) P-C4' energy: -104.666 flat angles C4'-P-C4' energy: -110.336 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -132.014 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1480.967370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.967370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.579465 (E_RNA) where: Base-Base interactions energy: -1010.354 where: short stacking energy: -424.460 Base-Backbone interact. energy: -2.174 local terms energy: -476.051605 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -93.243 flat angles C4'-P-C4' energy: -115.450 flat angles P-C4'-P energy: -61.546 tors. eta vs tors. theta energy: -113.179 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2230.372878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.372878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.248459 (E_RNA) where: Base-Base interactions energy: -1506.677 where: short stacking energy: -649.037 Base-Backbone interact. energy: -2.086 local terms energy: -723.484906 where: bonds (distance) C4'-P energy: -127.713 bonds (distance) P-C4' energy: -129.895 flat angles C4'-P-C4' energy: -147.320 flat angles P-C4'-P energy: -104.178 tors. eta vs tors. theta energy: -214.379 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2165.517613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.517613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.841489 (E_RNA) where: Base-Base interactions energy: -1495.142 where: short stacking energy: -633.216 Base-Backbone interact. energy: -2.389 local terms energy: -670.310817 where: bonds (distance) C4'-P energy: -114.940 bonds (distance) P-C4' energy: -113.128 flat angles C4'-P-C4' energy: -137.523 flat angles P-C4'-P energy: -97.347 tors. eta vs tors. theta energy: -207.373 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2045.240976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.240976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.774702 (E_RNA) where: Base-Base interactions energy: -1405.794 where: short stacking energy: -578.128 Base-Backbone interact. energy: 2.283 local terms energy: -648.263727 where: bonds (distance) C4'-P energy: -121.354 bonds (distance) P-C4' energy: -130.492 flat angles C4'-P-C4' energy: -135.414 flat angles P-C4'-P energy: -80.550 tors. eta vs tors. theta energy: -180.454 Dist. restrs. and SS energy: 6.534 (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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2036.500366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.500366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.489216 (E_RNA) where: Base-Base interactions energy: -1416.892 where: short stacking energy: -592.587 Base-Backbone interact. energy: -4.237 local terms energy: -623.359583 where: bonds (distance) C4'-P energy: -109.016 bonds (distance) P-C4' energy: -111.305 flat angles C4'-P-C4' energy: -132.424 flat angles P-C4'-P energy: -86.826 tors. eta vs tors. theta energy: -183.789 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1939.623281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.623281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.791449 (E_RNA) where: Base-Base interactions energy: -1347.742 where: short stacking energy: -571.492 Base-Backbone interact. energy: -1.576 local terms energy: -598.472819 where: bonds (distance) C4'-P energy: -120.994 bonds (distance) P-C4' energy: -104.667 flat angles C4'-P-C4' energy: -123.593 flat angles P-C4'-P energy: -75.115 tors. eta vs tors. theta energy: -174.104 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1892.251026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.251026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.679269 (E_RNA) where: Base-Base interactions energy: -1273.083 where: short stacking energy: -527.349 Base-Backbone interact. energy: -3.171 local terms energy: -623.425107 where: bonds (distance) C4'-P energy: -113.119 bonds (distance) P-C4' energy: -117.302 flat angles C4'-P-C4' energy: -137.668 flat angles P-C4'-P energy: -85.407 tors. eta vs tors. theta energy: -169.930 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1823.763288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.763288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.076311 (E_RNA) where: Base-Base interactions energy: -1246.926 where: short stacking energy: -518.269 Base-Backbone interact. energy: -1.652 local terms energy: -578.498223 where: bonds (distance) C4'-P energy: -124.968 bonds (distance) P-C4' energy: -103.987 flat angles C4'-P-C4' energy: -131.389 flat angles P-C4'-P energy: -66.490 tors. eta vs tors. theta energy: -151.665 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1591.952780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.952780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.877990 (E_RNA) where: Base-Base interactions energy: -1109.719 where: short stacking energy: -466.077 Base-Backbone interact. energy: -0.780 local terms energy: -484.378616 where: bonds (distance) C4'-P energy: -88.645 bonds (distance) P-C4' energy: -93.765 flat angles C4'-P-C4' energy: -112.584 flat angles P-C4'-P energy: -68.569 tors. eta vs tors. theta energy: -120.816 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: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1567.957825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.957825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.265103 (E_RNA) where: Base-Base interactions energy: -1088.149 where: short stacking energy: -450.956 Base-Backbone interact. energy: 2.472 local terms energy: -484.588416 where: bonds (distance) C4'-P energy: -85.335 bonds (distance) P-C4' energy: -96.890 flat angles C4'-P-C4' energy: -104.924 flat angles P-C4'-P energy: -65.700 tors. eta vs tors. theta energy: -131.740 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1494.439585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.439585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.338081 (E_RNA) where: Base-Base interactions energy: -1002.932 where: short stacking energy: -408.535 Base-Backbone interact. energy: 0.581 local terms energy: -502.986481 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -94.638 flat angles C4'-P-C4' energy: -107.932 flat angles P-C4'-P energy: -69.620 tors. eta vs tors. theta energy: -121.728 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2284.927349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.927349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.670101 (E_RNA) where: Base-Base interactions energy: -1572.395 where: short stacking energy: -651.209 Base-Backbone interact. energy: -1.902 local terms energy: -713.373501 where: bonds (distance) C4'-P energy: -123.631 bonds (distance) P-C4' energy: -129.684 flat angles C4'-P-C4' energy: -149.740 flat angles P-C4'-P energy: -93.886 tors. eta vs tors. theta energy: -216.432 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2157.399611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.399611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.396789 (E_RNA) where: Base-Base interactions energy: -1470.027 where: short stacking energy: -602.484 Base-Backbone interact. energy: -1.823 local terms energy: -687.546728 where: bonds (distance) C4'-P energy: -117.611 bonds (distance) P-C4' energy: -128.899 flat angles C4'-P-C4' energy: -145.662 flat angles P-C4'-P energy: -96.624 tors. eta vs tors. theta energy: -198.751 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2068.898157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.898157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.738229 (E_RNA) where: Base-Base interactions energy: -1417.737 where: short stacking energy: -587.480 Base-Backbone interact. energy: 0.430 local terms energy: -654.431155 where: bonds (distance) C4'-P energy: -115.632 bonds (distance) P-C4' energy: -121.761 flat angles C4'-P-C4' energy: -138.803 flat angles P-C4'-P energy: -84.643 tors. eta vs tors. theta energy: -193.592 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: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2023.359822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.359822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.176088 (E_RNA) where: Base-Base interactions energy: -1373.950 where: short stacking energy: -546.653 Base-Backbone interact. energy: -2.672 local terms energy: -649.554151 where: bonds (distance) C4'-P energy: -121.233 bonds (distance) P-C4' energy: -114.130 flat angles C4'-P-C4' energy: -137.952 flat angles P-C4'-P energy: -91.926 tors. eta vs tors. theta energy: -184.312 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: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1919.172901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.172901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.764106 (E_RNA) where: Base-Base interactions energy: -1322.002 where: short stacking energy: -551.870 Base-Backbone interact. energy: -3.311 local terms energy: -596.451262 where: bonds (distance) C4'-P energy: -99.843 bonds (distance) P-C4' energy: -97.526 flat angles C4'-P-C4' energy: -134.122 flat angles P-C4'-P energy: -86.654 tors. eta vs tors. theta energy: -178.307 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1868.814647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.814647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.663039 (E_RNA) where: Base-Base interactions energy: -1281.881 where: short stacking energy: -530.782 Base-Backbone interact. energy: -0.702 local terms energy: -589.079553 where: bonds (distance) C4'-P energy: -102.788 bonds (distance) P-C4' energy: -118.751 flat angles C4'-P-C4' energy: -125.516 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -169.077 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1802.070299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.070299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.195192 (E_RNA) where: Base-Base interactions energy: -1222.748 where: short stacking energy: -522.548 Base-Backbone interact. energy: 5.523 local terms energy: -588.970640 where: bonds (distance) C4'-P energy: -105.821 bonds (distance) P-C4' energy: -105.250 flat angles C4'-P-C4' energy: -127.643 flat angles P-C4'-P energy: -81.594 tors. eta vs tors. theta energy: -168.663 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1628.482731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.482731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.681076 (E_RNA) where: Base-Base interactions energy: -1102.205 where: short stacking energy: -464.279 Base-Backbone interact. energy: -1.839 local terms energy: -527.637842 where: bonds (distance) C4'-P energy: -103.578 bonds (distance) P-C4' energy: -107.132 flat angles C4'-P-C4' energy: -106.523 flat angles P-C4'-P energy: -81.348 tors. eta vs tors. theta energy: -129.057 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1598.803096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.803096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.027751 (E_RNA) where: Base-Base interactions energy: -1084.103 where: short stacking energy: -444.344 Base-Backbone interact. energy: -3.249 local terms energy: -514.675292 where: bonds (distance) C4'-P energy: -94.442 bonds (distance) P-C4' energy: -100.709 flat angles C4'-P-C4' energy: -109.997 flat angles P-C4'-P energy: -71.459 tors. eta vs tors. theta energy: -138.069 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1535.756680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.756680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.684769 (E_RNA) where: Base-Base interactions energy: -1064.992 where: short stacking energy: -456.986 Base-Backbone interact. energy: -0.987 local terms energy: -475.706532 where: bonds (distance) C4'-P energy: -90.775 bonds (distance) P-C4' energy: -79.249 flat angles C4'-P-C4' energy: -117.928 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -131.673 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: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2239.527432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.527432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.286573 (E_RNA) where: Base-Base interactions energy: -1550.545 where: short stacking energy: -654.666 Base-Backbone interact. energy: 0.290 local terms energy: -692.032173 where: bonds (distance) C4'-P energy: -117.178 bonds (distance) P-C4' energy: -129.877 flat angles C4'-P-C4' energy: -147.252 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -205.258 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2190.782615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.782615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.343805 (E_RNA) where: Base-Base interactions energy: -1502.102 where: short stacking energy: -620.239 Base-Backbone interact. energy: -3.414 local terms energy: -688.827790 where: bonds (distance) C4'-P energy: -122.276 bonds (distance) P-C4' energy: -124.525 flat angles C4'-P-C4' energy: -140.234 flat angles P-C4'-P energy: -100.766 tors. eta vs tors. theta energy: -201.027 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: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2078.472522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.472522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.781745 (E_RNA) where: Base-Base interactions energy: -1439.523 where: short stacking energy: -603.237 Base-Backbone interact. energy: -0.515 local terms energy: -644.743703 where: bonds (distance) C4'-P energy: -114.220 bonds (distance) P-C4' energy: -113.489 flat angles C4'-P-C4' energy: -141.386 flat angles P-C4'-P energy: -92.650 tors. eta vs tors. theta energy: -182.999 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2009.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.149503 (E_RNA) where: Base-Base interactions energy: -1385.595 where: short stacking energy: -547.490 Base-Backbone interact. energy: -2.901 local terms energy: -624.653297 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -106.566 flat angles C4'-P-C4' energy: -141.460 flat angles P-C4'-P energy: -89.466 tors. eta vs tors. theta energy: -175.155 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: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1964.586662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.586662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.999295 (E_RNA) where: Base-Base interactions energy: -1345.476 where: short stacking energy: -577.744 Base-Backbone interact. energy: -1.181 local terms energy: -620.341716 where: bonds (distance) C4'-P energy: -109.499 bonds (distance) P-C4' energy: -109.566 flat angles C4'-P-C4' energy: -138.554 flat angles P-C4'-P energy: -75.607 tors. eta vs tors. theta energy: -187.115 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1826.267769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.267769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.233903 (E_RNA) where: Base-Base interactions energy: -1250.625 where: short stacking energy: -532.028 Base-Backbone interact. energy: 0.426 local terms energy: -581.035002 where: bonds (distance) C4'-P energy: -105.893 bonds (distance) P-C4' energy: -110.695 flat angles C4'-P-C4' energy: -120.893 flat angles P-C4'-P energy: -79.722 tors. eta vs tors. theta energy: -163.832 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: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1839.065713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.065713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.031194 (E_RNA) where: Base-Base interactions energy: -1252.629 where: short stacking energy: -545.516 Base-Backbone interact. energy: -2.855 local terms energy: -586.547274 where: bonds (distance) C4'-P energy: -107.199 bonds (distance) P-C4' energy: -107.765 flat angles C4'-P-C4' energy: -123.664 flat angles P-C4'-P energy: -74.714 tors. eta vs tors. theta energy: -173.206 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: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1675.943885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.943885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.170125 (E_RNA) where: Base-Base interactions energy: -1152.633 where: short stacking energy: -466.807 Base-Backbone interact. energy: 0.231 local terms energy: -528.769002 where: bonds (distance) C4'-P energy: -98.219 bonds (distance) P-C4' energy: -103.928 flat angles C4'-P-C4' energy: -97.805 flat angles P-C4'-P energy: -87.210 tors. eta vs tors. theta energy: -141.607 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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1540.254559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.254559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.700331 (E_RNA) where: Base-Base interactions energy: -1023.949 where: short stacking energy: -439.982 Base-Backbone interact. energy: 5.560 local terms energy: -525.311624 where: bonds (distance) C4'-P energy: -87.592 bonds (distance) P-C4' energy: -110.181 flat angles C4'-P-C4' energy: -131.998 flat angles P-C4'-P energy: -69.259 tors. eta vs tors. theta energy: -126.282 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1492.434936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.434936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.128709 (E_RNA) where: Base-Base interactions energy: -1024.242 where: short stacking energy: -418.325 Base-Backbone interact. energy: -2.039 local terms energy: -469.847259 where: bonds (distance) C4'-P energy: -80.485 bonds (distance) P-C4' energy: -90.804 flat angles C4'-P-C4' energy: -113.924 flat angles P-C4'-P energy: -54.700 tors. eta vs tors. theta energy: -129.933 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2220.429753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.429753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.295312 (E_RNA) where: Base-Base interactions energy: -1543.106 where: short stacking energy: -636.427 Base-Backbone interact. energy: -1.050 local terms energy: -678.139031 where: bonds (distance) C4'-P energy: -123.671 bonds (distance) P-C4' energy: -115.794 flat angles C4'-P-C4' energy: -137.565 flat angles P-C4'-P energy: -101.832 tors. eta vs tors. theta energy: -199.277 Dist. restrs. and SS energy: 1.866 (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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2165.823224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.823224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.741177 (E_RNA) where: Base-Base interactions energy: -1489.238 where: short stacking energy: -617.491 Base-Backbone interact. energy: -1.299 local terms energy: -677.203804 where: bonds (distance) C4'-P energy: -118.462 bonds (distance) P-C4' energy: -113.716 flat angles C4'-P-C4' energy: -147.321 flat angles P-C4'-P energy: -98.907 tors. eta vs tors. theta energy: -198.798 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2069.365385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.365385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.653332 (E_RNA) where: Base-Base interactions energy: -1440.616 where: short stacking energy: -616.797 Base-Backbone interact. energy: 0.475 local terms energy: -638.511783 where: bonds (distance) C4'-P energy: -104.717 bonds (distance) P-C4' energy: -106.583 flat angles C4'-P-C4' energy: -139.094 flat angles P-C4'-P energy: -89.456 tors. eta vs tors. theta energy: -198.662 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1994.685804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.685804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.518806 (E_RNA) where: Base-Base interactions energy: -1395.430 where: short stacking energy: -581.050 Base-Backbone interact. energy: -2.839 local terms energy: -599.250155 where: bonds (distance) C4'-P energy: -101.382 bonds (distance) P-C4' energy: -98.951 flat angles C4'-P-C4' energy: -141.841 flat angles P-C4'-P energy: -85.805 tors. eta vs tors. theta energy: -171.272 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1972.646163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.646163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.083562 (E_RNA) where: Base-Base interactions energy: -1360.729 where: short stacking energy: -579.269 Base-Backbone interact. energy: -2.784 local terms energy: -612.570182 where: bonds (distance) C4'-P energy: -99.483 bonds (distance) P-C4' energy: -113.605 flat angles C4'-P-C4' energy: -128.614 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -187.945 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1808.085707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.085707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.817625 (E_RNA) where: Base-Base interactions energy: -1242.656 where: short stacking energy: -534.838 Base-Backbone interact. energy: 3.096 local terms energy: -575.257469 where: bonds (distance) C4'-P energy: -104.413 bonds (distance) P-C4' energy: -101.142 flat angles C4'-P-C4' energy: -124.337 flat angles P-C4'-P energy: -77.553 tors. eta vs tors. theta energy: -167.813 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1785.819459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.819459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.895485 (E_RNA) where: Base-Base interactions energy: -1202.427 where: short stacking energy: -507.386 Base-Backbone interact. energy: -1.336 local terms energy: -586.132537 where: bonds (distance) C4'-P energy: -107.357 bonds (distance) P-C4' energy: -112.382 flat angles C4'-P-C4' energy: -122.503 flat angles P-C4'-P energy: -92.318 tors. eta vs tors. theta energy: -151.572 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1638.271210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.271210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.519019 (E_RNA) where: Base-Base interactions energy: -1115.393 where: short stacking energy: -456.320 Base-Backbone interact. energy: -0.523 local terms energy: -523.603278 where: bonds (distance) C4'-P energy: -110.751 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -123.830 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -144.150 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1615.767033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.767033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.447352 (E_RNA) where: Base-Base interactions energy: -1124.749 where: short stacking energy: -483.235 Base-Backbone interact. energy: -1.931 local terms energy: -491.767256 where: bonds (distance) C4'-P energy: -96.914 bonds (distance) P-C4' energy: -104.730 flat angles C4'-P-C4' energy: -117.739 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -122.041 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1543.381453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.381453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.525740 (E_RNA) where: Base-Base interactions energy: -1042.846 where: short stacking energy: -439.283 Base-Backbone interact. energy: -1.450 local terms energy: -503.229391 where: bonds (distance) C4'-P energy: -86.607 bonds (distance) P-C4' energy: -86.773 flat angles C4'-P-C4' energy: -128.940 flat angles P-C4'-P energy: -63.186 tors. eta vs tors. theta energy: -137.723 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2243.895676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.895676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.057567 (E_RNA) where: Base-Base interactions energy: -1548.834 where: short stacking energy: -641.847 Base-Backbone interact. energy: -3.297 local terms energy: -693.926222 where: bonds (distance) C4'-P energy: -122.692 bonds (distance) P-C4' energy: -121.393 flat angles C4'-P-C4' energy: -137.585 flat angles P-C4'-P energy: -106.459 tors. eta vs tors. theta energy: -205.797 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: 410 Temperature: 0.950000 Total energy: -2215.467771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.467771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.840327 (E_RNA) where: Base-Base interactions energy: -1516.457 where: short stacking energy: -637.270 Base-Backbone interact. energy: -3.412 local terms energy: -698.970549 where: bonds (distance) C4'-P energy: -142.672 bonds (distance) P-C4' energy: -128.369 flat angles C4'-P-C4' energy: -136.759 flat angles P-C4'-P energy: -97.062 tors. eta vs tors. theta energy: -194.108 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2078.991103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.991103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.587035 (E_RNA) where: Base-Base interactions energy: -1439.467 where: short stacking energy: -590.184 Base-Backbone interact. energy: 1.952 local terms energy: -652.072052 where: bonds (distance) C4'-P energy: -117.379 bonds (distance) P-C4' energy: -122.439 flat angles C4'-P-C4' energy: -141.499 flat angles P-C4'-P energy: -88.149 tors. eta vs tors. theta energy: -182.606 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2003.304464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.304464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.824310 (E_RNA) where: Base-Base interactions energy: -1388.085 where: short stacking energy: -583.331 Base-Backbone interact. energy: 0.311 local terms energy: -619.050057 where: bonds (distance) C4'-P energy: -111.639 bonds (distance) P-C4' energy: -114.365 flat angles C4'-P-C4' energy: -134.820 flat angles P-C4'-P energy: -80.952 tors. eta vs tors. theta energy: -177.274 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1945.512464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.512464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.218470 (E_RNA) where: Base-Base interactions energy: -1313.530 where: short stacking energy: -523.440 Base-Backbone interact. energy: -2.886 local terms energy: -632.802063 where: bonds (distance) C4'-P energy: -117.151 bonds (distance) P-C4' energy: -110.698 flat angles C4'-P-C4' energy: -129.041 flat angles P-C4'-P energy: -97.162 tors. eta vs tors. theta energy: -178.751 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1843.342530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.342530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.039580 (E_RNA) where: Base-Base interactions energy: -1259.311 where: short stacking energy: -528.860 Base-Backbone interact. energy: -1.637 local terms energy: -588.091897 where: bonds (distance) C4'-P energy: -104.612 bonds (distance) P-C4' energy: -99.511 flat angles C4'-P-C4' energy: -124.914 flat angles P-C4'-P energy: -88.304 tors. eta vs tors. theta energy: -170.751 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1719.596034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.596034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.343829 (E_RNA) where: Base-Base interactions energy: -1173.065 where: short stacking energy: -496.468 Base-Backbone interact. energy: -3.823 local terms energy: -544.455995 where: bonds (distance) C4'-P energy: -75.649 bonds (distance) P-C4' energy: -117.269 flat angles C4'-P-C4' energy: -123.793 flat angles P-C4'-P energy: -66.069 tors. eta vs tors. theta energy: -161.677 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1754.907920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.907920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.727250 (E_RNA) where: Base-Base interactions energy: -1195.552 where: short stacking energy: -502.816 Base-Backbone interact. energy: -0.007 local terms energy: -565.168213 where: bonds (distance) C4'-P energy: -98.964 bonds (distance) P-C4' energy: -109.572 flat angles C4'-P-C4' energy: -133.146 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -166.581 Dist. restrs. and SS energy: 5.819 (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: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1653.660269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.660269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.523044 (E_RNA) where: Base-Base interactions energy: -1116.287 where: short stacking energy: -453.273 Base-Backbone interact. energy: 7.827 local terms energy: -548.063200 where: bonds (distance) C4'-P energy: -90.467 bonds (distance) P-C4' energy: -111.283 flat angles C4'-P-C4' energy: -115.470 flat angles P-C4'-P energy: -86.445 tors. eta vs tors. theta energy: -144.398 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: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1509.051603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.051603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.233119 (E_RNA) where: Base-Base interactions energy: -999.954 where: short stacking energy: -403.850 Base-Backbone interact. energy: -2.172 local terms energy: -511.106427 where: bonds (distance) C4'-P energy: -111.012 bonds (distance) P-C4' energy: -107.936 flat angles C4'-P-C4' energy: -107.996 flat angles P-C4'-P energy: -61.168 tors. eta vs tors. theta energy: -122.995 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2244.634271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.634271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.801062 (E_RNA) where: Base-Base interactions energy: -1560.270 where: short stacking energy: -651.796 Base-Backbone interact. energy: -3.023 local terms energy: -684.508617 where: bonds (distance) C4'-P energy: -119.829 bonds (distance) P-C4' energy: -115.845 flat angles C4'-P-C4' energy: -134.386 flat angles P-C4'-P energy: -105.075 tors. eta vs tors. theta energy: -209.374 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2193.350284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.350284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.620226 (E_RNA) where: Base-Base interactions energy: -1518.741 where: short stacking energy: -608.622 Base-Backbone interact. energy: -1.224 local terms energy: -676.655150 where: bonds (distance) C4'-P energy: -121.937 bonds (distance) P-C4' energy: -124.964 flat angles C4'-P-C4' energy: -138.178 flat angles P-C4'-P energy: -87.093 tors. eta vs tors. theta energy: -204.483 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: 3, replica: 7 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2056.901906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.901906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.178054 (E_RNA) where: Base-Base interactions energy: -1397.543 where: short stacking energy: -572.379 Base-Backbone interact. energy: -0.990 local terms energy: -663.644428 where: bonds (distance) C4'-P energy: -111.851 bonds (distance) P-C4' energy: -117.592 flat angles C4'-P-C4' energy: -146.843 flat angles P-C4'-P energy: -100.183 tors. eta vs tors. theta energy: -187.175 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2028.987068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.987068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.406674 (E_RNA) where: Base-Base interactions energy: -1384.594 where: short stacking energy: -597.164 Base-Backbone interact. energy: 6.324 local terms energy: -654.136166 where: bonds (distance) C4'-P energy: -116.194 bonds (distance) P-C4' energy: -115.147 flat angles C4'-P-C4' energy: -137.916 flat angles P-C4'-P energy: -87.402 tors. eta vs tors. theta energy: -197.477 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1998.897205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.897205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.424194 (E_RNA) where: Base-Base interactions energy: -1386.395 where: short stacking energy: -573.535 Base-Backbone interact. energy: -2.285 local terms energy: -613.743845 where: bonds (distance) C4'-P energy: -114.949 bonds (distance) P-C4' energy: -104.724 flat angles C4'-P-C4' energy: -128.368 flat angles P-C4'-P energy: -83.280 tors. eta vs tors. theta energy: -182.423 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1823.793603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.793603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.677715 (E_RNA) where: Base-Base interactions energy: -1236.454 where: short stacking energy: -531.010 Base-Backbone interact. energy: -0.267 local terms energy: -590.956802 where: bonds (distance) C4'-P energy: -101.263 bonds (distance) P-C4' energy: -120.620 flat angles C4'-P-C4' energy: -134.464 flat angles P-C4'-P energy: -64.142 tors. eta vs tors. theta energy: -170.468 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1728.246938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.246938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.243667 (E_RNA) where: Base-Base interactions energy: -1193.420 where: short stacking energy: -492.358 Base-Backbone interact. energy: -1.797 local terms energy: -536.025991 where: bonds (distance) C4'-P energy: -77.104 bonds (distance) P-C4' energy: -100.198 flat angles C4'-P-C4' energy: -122.803 flat angles P-C4'-P energy: -74.161 tors. eta vs tors. theta energy: -161.760 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1675.866809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.866809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.088514 (E_RNA) where: Base-Base interactions energy: -1159.834 where: short stacking energy: -468.845 Base-Backbone interact. energy: -1.073 local terms energy: -517.182194 where: bonds (distance) C4'-P energy: -80.668 bonds (distance) P-C4' energy: -85.392 flat angles C4'-P-C4' energy: -114.036 flat angles P-C4'-P energy: -80.979 tors. eta vs tors. theta energy: -156.108 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1627.358319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.358319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.133665 (E_RNA) where: Base-Base interactions energy: -1100.986 where: short stacking energy: -468.673 Base-Backbone interact. energy: -1.706 local terms energy: -529.441085 where: bonds (distance) C4'-P energy: -111.590 bonds (distance) P-C4' energy: -97.079 flat angles C4'-P-C4' energy: -112.669 flat angles P-C4'-P energy: -70.557 tors. eta vs tors. theta energy: -137.547 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1530.663532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.663532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.392541 (E_RNA) where: Base-Base interactions energy: -1041.657 where: short stacking energy: -436.235 Base-Backbone interact. energy: 2.164 local terms energy: -493.899512 where: bonds (distance) C4'-P energy: -74.253 bonds (distance) P-C4' energy: -92.632 flat angles C4'-P-C4' energy: -109.041 flat angles P-C4'-P energy: -77.641 tors. eta vs tors. theta energy: -140.332 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: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2231.023657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.023657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.022556 (E_RNA) where: Base-Base interactions energy: -1534.389 where: short stacking energy: -650.703 Base-Backbone interact. energy: -1.421 local terms energy: -698.212302 where: bonds (distance) C4'-P energy: -126.353 bonds (distance) P-C4' energy: -132.695 flat angles C4'-P-C4' energy: -140.748 flat angles P-C4'-P energy: -93.879 tors. eta vs tors. theta energy: -204.537 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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2180.070972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.070972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.746947 (E_RNA) where: Base-Base interactions energy: -1517.285 where: short stacking energy: -612.668 Base-Backbone interact. energy: -3.045 local terms energy: -663.417726 where: bonds (distance) C4'-P energy: -107.551 bonds (distance) P-C4' energy: -109.786 flat angles C4'-P-C4' energy: -147.771 flat angles P-C4'-P energy: -92.855 tors. eta vs tors. theta energy: -205.455 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: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2077.460531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.460531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.713124 (E_RNA) where: Base-Base interactions energy: -1422.631 where: short stacking energy: -598.662 Base-Backbone interact. energy: 2.500 local terms energy: -660.582352 where: bonds (distance) C4'-P energy: -107.226 bonds (distance) P-C4' energy: -124.547 flat angles C4'-P-C4' energy: -134.725 flat angles P-C4'-P energy: -103.859 tors. eta vs tors. theta energy: -190.225 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2040.003101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.003101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.905922 (E_RNA) where: Base-Base interactions energy: -1410.817 where: short stacking energy: -593.189 Base-Backbone interact. energy: -0.169 local terms energy: -632.920106 where: bonds (distance) C4'-P energy: -103.426 bonds (distance) P-C4' energy: -126.269 flat angles C4'-P-C4' energy: -125.512 flat angles P-C4'-P energy: -84.276 tors. eta vs tors. theta energy: -193.437 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: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1933.321820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.321820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.721133 (E_RNA) where: Base-Base interactions energy: -1351.502 where: short stacking energy: -558.666 Base-Backbone interact. energy: -2.975 local terms energy: -584.243666 where: bonds (distance) C4'-P energy: -95.175 bonds (distance) P-C4' energy: -111.937 flat angles C4'-P-C4' energy: -117.952 flat angles P-C4'-P energy: -80.533 tors. eta vs tors. theta energy: -178.646 Dist. restrs. and SS energy: 5.399 (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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1828.627414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.627414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.263457 (E_RNA) where: Base-Base interactions energy: -1253.053 where: short stacking energy: -520.973 Base-Backbone interact. energy: -0.317 local terms energy: -578.893238 where: bonds (distance) C4'-P energy: -102.360 bonds (distance) P-C4' energy: -116.252 flat angles C4'-P-C4' energy: -117.522 flat angles P-C4'-P energy: -73.261 tors. eta vs tors. theta energy: -169.498 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: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1738.910310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.910310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.090542 (E_RNA) where: Base-Base interactions energy: -1188.989 where: short stacking energy: -469.906 Base-Backbone interact. energy: -2.242 local terms energy: -550.859232 where: bonds (distance) C4'-P energy: -114.896 bonds (distance) P-C4' energy: -92.813 flat angles C4'-P-C4' energy: -102.187 flat angles P-C4'-P energy: -91.887 tors. eta vs tors. theta energy: -149.075 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1655.172333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.172333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.704970 (E_RNA) where: Base-Base interactions energy: -1153.086 where: short stacking energy: -479.349 Base-Backbone interact. energy: -2.492 local terms energy: -503.126698 where: bonds (distance) C4'-P energy: -92.523 bonds (distance) P-C4' energy: -114.977 flat angles C4'-P-C4' energy: -95.572 flat angles P-C4'-P energy: -66.924 tors. eta vs tors. theta energy: -133.131 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1601.363043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.363043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.421498 (E_RNA) where: Base-Base interactions energy: -1103.798 where: short stacking energy: -459.512 Base-Backbone interact. energy: -0.617 local terms energy: -508.006286 where: bonds (distance) C4'-P energy: -83.028 bonds (distance) P-C4' energy: -94.625 flat angles C4'-P-C4' energy: -118.102 flat angles P-C4'-P energy: -70.794 tors. eta vs tors. theta energy: -141.457 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1547.020119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.020119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.938331 (E_RNA) where: Base-Base interactions energy: -1047.001 where: short stacking energy: -428.559 Base-Backbone interact. energy: -1.799 local terms energy: -505.138215 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -120.589 flat angles C4'-P-C4' energy: -99.394 flat angles P-C4'-P energy: -65.969 tors. eta vs tors. theta energy: -130.517 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2267.109028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.109028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.136906 (E_RNA) where: Base-Base interactions energy: -1574.686 where: short stacking energy: -638.874 Base-Backbone interact. energy: -1.199 local terms energy: -693.252132 where: bonds (distance) C4'-P energy: -124.508 bonds (distance) P-C4' energy: -118.658 flat angles C4'-P-C4' energy: -146.783 flat angles P-C4'-P energy: -94.564 tors. eta vs tors. theta energy: -208.740 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2176.377234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.377234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.469075 (E_RNA) where: Base-Base interactions energy: -1511.809 where: short stacking energy: -641.233 Base-Backbone interact. energy: -3.542 local terms energy: -663.118461 where: bonds (distance) C4'-P energy: -118.948 bonds (distance) P-C4' energy: -111.700 flat angles C4'-P-C4' energy: -152.893 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -199.105 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2088.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.048192 (E_RNA) where: Base-Base interactions energy: -1446.516 where: short stacking energy: -622.724 Base-Backbone interact. energy: -1.265 local terms energy: -646.267221 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -106.900 flat angles C4'-P-C4' energy: -138.563 flat angles P-C4'-P energy: -90.085 tors. eta vs tors. theta energy: -198.248 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2023.918021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.918021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.412373 (E_RNA) where: Base-Base interactions energy: -1392.443 where: short stacking energy: -594.251 Base-Backbone interact. energy: -1.020 local terms energy: -638.949407 where: bonds (distance) C4'-P energy: -102.541 bonds (distance) P-C4' energy: -116.002 flat angles C4'-P-C4' energy: -130.026 flat angles P-C4'-P energy: -106.882 tors. eta vs tors. theta energy: -183.499 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1916.132337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.132337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.918413 (E_RNA) where: Base-Base interactions energy: -1317.951 where: short stacking energy: -562.684 Base-Backbone interact. energy: -1.422 local terms energy: -601.545951 where: bonds (distance) C4'-P energy: -106.757 bonds (distance) P-C4' energy: -112.015 flat angles C4'-P-C4' energy: -131.459 flat angles P-C4'-P energy: -90.814 tors. eta vs tors. theta energy: -160.500 Dist. restrs. and SS energy: 4.786 (S_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: 413 Temperature: 1.150000 Total energy: -1862.503961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.503961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.797189 (E_RNA) where: Base-Base interactions energy: -1303.790 where: short stacking energy: -524.144 Base-Backbone interact. energy: -2.872 local terms energy: -561.135061 where: bonds (distance) C4'-P energy: -90.163 bonds (distance) P-C4' energy: -93.552 flat angles C4'-P-C4' energy: -128.894 flat angles P-C4'-P energy: -79.621 tors. eta vs tors. theta energy: -168.904 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1742.173679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.173679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.686803 (E_RNA) where: Base-Base interactions energy: -1177.996 where: short stacking energy: -487.216 Base-Backbone interact. energy: -0.121 local terms energy: -570.569874 where: bonds (distance) C4'-P energy: -111.038 bonds (distance) P-C4' energy: -116.137 flat angles C4'-P-C4' energy: -125.397 flat angles P-C4'-P energy: -76.612 tors. eta vs tors. theta energy: -141.386 Dist. restrs. and SS energy: 6.513 (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: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1683.976652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.976652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.046749 (E_RNA) where: Base-Base interactions energy: -1151.784 where: short stacking energy: -476.789 Base-Backbone interact. energy: 1.262 local terms energy: -541.525732 where: bonds (distance) C4'-P energy: -110.237 bonds (distance) P-C4' energy: -95.445 flat angles C4'-P-C4' energy: -118.754 flat angles P-C4'-P energy: -70.603 tors. eta vs tors. theta energy: -146.486 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1594.241563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.241563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.354751 (E_RNA) where: Base-Base interactions energy: -1086.380 where: short stacking energy: -425.116 Base-Backbone interact. energy: -4.379 local terms energy: -506.595944 where: bonds (distance) C4'-P energy: -112.335 bonds (distance) P-C4' energy: -109.730 flat angles C4'-P-C4' energy: -101.384 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -125.296 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: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1493.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.390673 (E_RNA) where: Base-Base interactions energy: -1000.716 where: short stacking energy: -403.448 Base-Backbone interact. energy: -0.872 local terms energy: -496.802656 where: bonds (distance) C4'-P energy: -101.889 bonds (distance) P-C4' energy: -99.409 flat angles C4'-P-C4' energy: -119.201 flat angles P-C4'-P energy: -57.699 tors. eta vs tors. theta energy: -118.606 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2246.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.016132 (E_RNA) where: Base-Base interactions energy: -1562.373 where: short stacking energy: -648.381 Base-Backbone interact. energy: 1.340 local terms energy: -687.982507 where: bonds (distance) C4'-P energy: -131.037 bonds (distance) P-C4' energy: -116.070 flat angles C4'-P-C4' energy: -146.615 flat angles P-C4'-P energy: -100.166 tors. eta vs tors. theta energy: -194.096 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: 414 Temperature: 0.950000 Total energy: -2197.056260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.056260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.139505 (E_RNA) where: Base-Base interactions energy: -1495.625 where: short stacking energy: -635.739 Base-Backbone interact. energy: -1.809 local terms energy: -702.704670 where: bonds (distance) C4'-P energy: -118.146 bonds (distance) P-C4' energy: -133.036 flat angles C4'-P-C4' energy: -142.020 flat angles P-C4'-P energy: -94.926 tors. eta vs tors. theta energy: -214.577 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: 3, replica: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2065.397788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.397788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.136929 (E_RNA) where: Base-Base interactions energy: -1405.970 where: short stacking energy: -581.372 Base-Backbone interact. energy: -1.349 local terms energy: -659.817439 where: bonds (distance) C4'-P energy: -122.415 bonds (distance) P-C4' energy: -123.485 flat angles C4'-P-C4' energy: -138.042 flat angles P-C4'-P energy: -92.544 tors. eta vs tors. theta energy: -183.331 Dist. restrs. and SS energy: 1.739 (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: 414 Temperature: 1.050000 Total energy: -2042.519852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.519852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.379519 (E_RNA) where: Base-Base interactions energy: -1404.153 where: short stacking energy: -592.776 Base-Backbone interact. energy: -5.006 local terms energy: -638.220283 where: bonds (distance) C4'-P energy: -109.852 bonds (distance) P-C4' energy: -108.627 flat angles C4'-P-C4' energy: -143.079 flat angles P-C4'-P energy: -83.588 tors. eta vs tors. theta energy: -193.074 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1911.518529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.518529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.511635 (E_RNA) where: Base-Base interactions energy: -1320.750 where: short stacking energy: -544.277 Base-Backbone interact. energy: -0.582 local terms energy: -594.179604 where: bonds (distance) C4'-P energy: -115.148 bonds (distance) P-C4' energy: -106.616 flat angles C4'-P-C4' energy: -125.565 flat angles P-C4'-P energy: -84.592 tors. eta vs tors. theta energy: -162.258 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1925.582086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.582086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.020342 (E_RNA) where: Base-Base interactions energy: -1366.883 where: short stacking energy: -563.522 Base-Backbone interact. energy: 1.095 local terms energy: -563.231976 where: bonds (distance) C4'-P energy: -94.488 bonds (distance) P-C4' energy: -93.411 flat angles C4'-P-C4' energy: -124.905 flat angles P-C4'-P energy: -83.793 tors. eta vs tors. theta energy: -166.633 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1736.165025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.165025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.471368 (E_RNA) where: Base-Base interactions energy: -1207.370 where: short stacking energy: -486.943 Base-Backbone interact. energy: 5.242 local terms energy: -538.343779 where: bonds (distance) C4'-P energy: -94.693 bonds (distance) P-C4' energy: -103.443 flat angles C4'-P-C4' energy: -114.782 flat angles P-C4'-P energy: -72.463 tors. eta vs tors. theta energy: -152.962 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1735.415853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.415853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.400104 (E_RNA) where: Base-Base interactions energy: -1211.943 where: short stacking energy: -514.383 Base-Backbone interact. energy: 0.617 local terms energy: -532.073835 where: bonds (distance) C4'-P energy: -90.004 bonds (distance) P-C4' energy: -97.668 flat angles C4'-P-C4' energy: -113.892 flat angles P-C4'-P energy: -76.855 tors. eta vs tors. theta energy: -153.655 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1577.708722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.708722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.857865 (E_RNA) where: Base-Base interactions energy: -1063.433 where: short stacking energy: -435.335 Base-Backbone interact. energy: 1.663 local terms energy: -522.088134 where: bonds (distance) C4'-P energy: -99.984 bonds (distance) P-C4' energy: -101.277 flat angles C4'-P-C4' energy: -115.686 flat angles P-C4'-P energy: -76.583 tors. eta vs tors. theta energy: -128.558 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1504.358875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.358875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.953338 (E_RNA) where: Base-Base interactions energy: -1024.404 where: short stacking energy: -403.019 Base-Backbone interact. energy: -0.425 local terms energy: -484.124499 where: bonds (distance) C4'-P energy: -94.737 bonds (distance) P-C4' energy: -90.526 flat angles C4'-P-C4' energy: -101.314 flat angles P-C4'-P energy: -81.481 tors. eta vs tors. theta energy: -116.066 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2250.844130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.844130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.917897 (E_RNA) where: Base-Base interactions energy: -1542.591 where: short stacking energy: -650.360 Base-Backbone interact. energy: -1.697 local terms energy: -708.630030 where: bonds (distance) C4'-P energy: -128.966 bonds (distance) P-C4' energy: -124.725 flat angles C4'-P-C4' energy: -146.311 flat angles P-C4'-P energy: -102.001 tors. eta vs tors. theta energy: -206.627 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2190.468284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.468284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.435878 (E_RNA) where: Base-Base interactions energy: -1504.128 where: short stacking energy: -624.466 Base-Backbone interact. energy: 3.012 local terms energy: -693.319591 where: bonds (distance) C4'-P energy: -132.975 bonds (distance) P-C4' energy: -116.257 flat angles C4'-P-C4' energy: -138.587 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -208.361 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2072.156862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.156862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.406336 (E_RNA) where: Base-Base interactions energy: -1421.519 where: short stacking energy: -597.935 Base-Backbone interact. energy: -1.902 local terms energy: -650.985544 where: bonds (distance) C4'-P energy: -122.860 bonds (distance) P-C4' energy: -116.356 flat angles C4'-P-C4' energy: -134.911 flat angles P-C4'-P energy: -97.671 tors. eta vs tors. theta energy: -179.188 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2043.455173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.455173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.143647 (E_RNA) where: Base-Base interactions energy: -1385.319 where: short stacking energy: -598.743 Base-Backbone interact. energy: 1.800 local terms energy: -663.624547 where: bonds (distance) C4'-P energy: -128.775 bonds (distance) P-C4' energy: -108.712 flat angles C4'-P-C4' energy: -135.653 flat angles P-C4'-P energy: -93.529 tors. eta vs tors. theta energy: -196.956 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1894.628035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.628035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.679871 (E_RNA) where: Base-Base interactions energy: -1314.440 where: short stacking energy: -541.354 Base-Backbone interact. energy: 0.028 local terms energy: -583.267436 where: bonds (distance) C4'-P energy: -113.502 bonds (distance) P-C4' energy: -94.432 flat angles C4'-P-C4' energy: -120.916 flat angles P-C4'-P energy: -92.288 tors. eta vs tors. theta energy: -162.130 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1843.177445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.177445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.464339 (E_RNA) where: Base-Base interactions energy: -1287.902 where: short stacking energy: -534.065 Base-Backbone interact. energy: -2.038 local terms energy: -559.523979 where: bonds (distance) C4'-P energy: -98.741 bonds (distance) P-C4' energy: -98.766 flat angles C4'-P-C4' energy: -130.717 flat angles P-C4'-P energy: -65.233 tors. eta vs tors. theta energy: -166.067 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1751.424024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.424024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.637279 (E_RNA) where: Base-Base interactions energy: -1202.889 where: short stacking energy: -494.765 Base-Backbone interact. energy: -1.132 local terms energy: -549.616837 where: bonds (distance) C4'-P energy: -107.179 bonds (distance) P-C4' energy: -98.022 flat angles C4'-P-C4' energy: -120.616 flat angles P-C4'-P energy: -65.283 tors. eta vs tors. theta energy: -158.517 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1683.559080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.559080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.769019 (E_RNA) where: Base-Base interactions energy: -1162.831 where: short stacking energy: -486.102 Base-Backbone interact. energy: -4.350 local terms energy: -525.588766 where: bonds (distance) C4'-P energy: -110.123 bonds (distance) P-C4' energy: -84.143 flat angles C4'-P-C4' energy: -117.235 flat angles P-C4'-P energy: -76.736 tors. eta vs tors. theta energy: -137.351 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1654.195606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.195606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.848851 (E_RNA) where: Base-Base interactions energy: -1099.496 where: short stacking energy: -466.394 Base-Backbone interact. energy: -0.592 local terms energy: -558.760308 where: bonds (distance) C4'-P energy: -110.717 bonds (distance) P-C4' energy: -105.682 flat angles C4'-P-C4' energy: -118.054 flat angles P-C4'-P energy: -68.629 tors. eta vs tors. theta energy: -155.678 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1546.175733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.175733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.975040 (E_RNA) where: Base-Base interactions energy: -1076.638 where: short stacking energy: -433.043 Base-Backbone interact. energy: -2.750 local terms energy: -475.586930 where: bonds (distance) C4'-P energy: -97.898 bonds (distance) P-C4' energy: -85.295 flat angles C4'-P-C4' energy: -119.518 flat angles P-C4'-P energy: -65.469 tors. eta vs tors. theta energy: -107.408 Dist. restrs. and SS energy: 8.799 (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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2220.381888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.381888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.142093 (E_RNA) where: Base-Base interactions energy: -1541.538 where: short stacking energy: -621.079 Base-Backbone interact. energy: -1.605 local terms energy: -678.999668 where: bonds (distance) C4'-P energy: -119.411 bonds (distance) P-C4' energy: -122.144 flat angles C4'-P-C4' energy: -141.367 flat angles P-C4'-P energy: -97.121 tors. eta vs tors. theta energy: -198.957 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: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2166.957407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.957407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.916263 (E_RNA) where: Base-Base interactions energy: -1486.847 where: short stacking energy: -620.517 Base-Backbone interact. energy: -3.786 local terms energy: -681.283226 where: bonds (distance) C4'-P energy: -108.144 bonds (distance) P-C4' energy: -125.726 flat angles C4'-P-C4' energy: -142.523 flat angles P-C4'-P energy: -100.060 tors. eta vs tors. theta energy: -204.830 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2056.912490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.912490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.710779 (E_RNA) where: Base-Base interactions energy: -1421.880 where: short stacking energy: -602.944 Base-Backbone interact. energy: 1.447 local terms energy: -639.277599 where: bonds (distance) C4'-P energy: -116.945 bonds (distance) P-C4' energy: -104.672 flat angles C4'-P-C4' energy: -137.354 flat angles P-C4'-P energy: -87.931 tors. eta vs tors. theta energy: -192.376 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2060.451597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.451597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.924797 (E_RNA) where: Base-Base interactions energy: -1415.464 where: short stacking energy: -593.296 Base-Backbone interact. energy: -1.961 local terms energy: -645.500481 where: bonds (distance) C4'-P energy: -109.907 bonds (distance) P-C4' energy: -111.139 flat angles C4'-P-C4' energy: -135.641 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -197.903 Dist. restrs. and SS energy: 2.473 (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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1898.446444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.446444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.240594 (E_RNA) where: Base-Base interactions energy: -1302.694 where: short stacking energy: -552.366 Base-Backbone interact. energy: -1.441 local terms energy: -596.105651 where: bonds (distance) C4'-P energy: -125.513 bonds (distance) P-C4' energy: -116.432 flat angles C4'-P-C4' energy: -123.761 flat angles P-C4'-P energy: -67.665 tors. eta vs tors. theta energy: -162.734 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1867.592336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.309989 (E_RNA) where: Base-Base interactions energy: -1302.543 where: short stacking energy: -534.430 Base-Backbone interact. energy: -2.229 local terms energy: -567.538249 where: bonds (distance) C4'-P energy: -96.660 bonds (distance) P-C4' energy: -107.225 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -68.035 tors. eta vs tors. theta energy: -161.126 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1800.829322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.829322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.114615 (E_RNA) where: Base-Base interactions energy: -1237.255 where: short stacking energy: -531.677 Base-Backbone interact. energy: -1.004 local terms energy: -564.855250 where: bonds (distance) C4'-P energy: -97.297 bonds (distance) P-C4' energy: -99.787 flat angles C4'-P-C4' energy: -119.249 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -178.528 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: 416 Temperature: 1.250000 Total energy: -1666.233518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.233518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.251251 (E_RNA) where: Base-Base interactions energy: -1156.523 where: short stacking energy: -482.700 Base-Backbone interact. energy: 0.455 local terms energy: -514.182948 where: bonds (distance) C4'-P energy: -86.803 bonds (distance) P-C4' energy: -91.861 flat angles C4'-P-C4' energy: -112.735 flat angles P-C4'-P energy: -79.581 tors. eta vs tors. theta energy: -143.202 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1669.919439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.919439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.097876 (E_RNA) where: Base-Base interactions energy: -1124.475 where: short stacking energy: -455.648 Base-Backbone interact. energy: 0.697 local terms energy: -551.319898 where: bonds (distance) C4'-P energy: -97.403 bonds (distance) P-C4' energy: -111.152 flat angles C4'-P-C4' energy: -116.271 flat angles P-C4'-P energy: -86.130 tors. eta vs tors. theta energy: -140.365 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1545.459919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.459919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.049737 (E_RNA) where: Base-Base interactions energy: -1082.737 where: short stacking energy: -439.004 Base-Backbone interact. energy: -1.336 local terms energy: -465.976848 where: bonds (distance) C4'-P energy: -77.852 bonds (distance) P-C4' energy: -82.970 flat angles C4'-P-C4' energy: -109.511 flat angles P-C4'-P energy: -81.363 tors. eta vs tors. theta energy: -114.281 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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2228.327035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.327035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.391906 (E_RNA) where: Base-Base interactions energy: -1551.534 where: short stacking energy: -646.659 Base-Backbone interact. energy: -0.545 local terms energy: -678.313128 where: bonds (distance) C4'-P energy: -114.895 bonds (distance) P-C4' energy: -122.103 flat angles C4'-P-C4' energy: -145.444 flat angles P-C4'-P energy: -98.925 tors. eta vs tors. theta energy: -196.945 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: 417 Temperature: 0.950000 Total energy: -2177.004578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.004578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.476800 (E_RNA) where: Base-Base interactions energy: -1490.193 where: short stacking energy: -618.658 Base-Backbone interact. energy: -0.208 local terms energy: -688.075179 where: bonds (distance) C4'-P energy: -120.664 bonds (distance) P-C4' energy: -108.870 flat angles C4'-P-C4' energy: -149.948 flat angles P-C4'-P energy: -94.469 tors. eta vs tors. theta energy: -214.124 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2060.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.980637 (E_RNA) where: Base-Base interactions energy: -1407.243 where: short stacking energy: -601.903 Base-Backbone interact. energy: -1.439 local terms energy: -653.298485 where: bonds (distance) C4'-P energy: -119.454 bonds (distance) P-C4' energy: -119.951 flat angles C4'-P-C4' energy: -135.666 flat angles P-C4'-P energy: -90.940 tors. eta vs tors. theta energy: -187.287 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2084.487127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.487127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.482719 (E_RNA) where: Base-Base interactions energy: -1441.232 where: short stacking energy: -592.269 Base-Backbone interact. energy: -1.975 local terms energy: -646.275582 where: bonds (distance) C4'-P energy: -117.091 bonds (distance) P-C4' energy: -105.733 flat angles C4'-P-C4' energy: -132.108 flat angles P-C4'-P energy: -91.504 tors. eta vs tors. theta energy: -199.839 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1880.058452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.058452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.937311 (E_RNA) where: Base-Base interactions energy: -1288.661 where: short stacking energy: -537.029 Base-Backbone interact. energy: -3.814 local terms energy: -590.461646 where: bonds (distance) C4'-P energy: -115.975 bonds (distance) P-C4' energy: -126.589 flat angles C4'-P-C4' energy: -120.571 flat angles P-C4'-P energy: -66.322 tors. eta vs tors. theta energy: -161.005 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1883.174085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.174085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.036330 (E_RNA) where: Base-Base interactions energy: -1299.964 where: short stacking energy: -548.154 Base-Backbone interact. energy: 0.049 local terms energy: -592.121645 where: bonds (distance) C4'-P energy: -105.822 bonds (distance) P-C4' energy: -102.428 flat angles C4'-P-C4' energy: -134.595 flat angles P-C4'-P energy: -75.722 tors. eta vs tors. theta energy: -173.555 Dist. restrs. and SS energy: 8.862 (S_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: -1740.932653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.932653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.299065 (E_RNA) where: Base-Base interactions energy: -1179.115 where: short stacking energy: -495.638 Base-Backbone interact. energy: 0.633 local terms energy: -564.817243 where: bonds (distance) C4'-P energy: -107.765 bonds (distance) P-C4' energy: -102.545 flat angles C4'-P-C4' energy: -126.159 flat angles P-C4'-P energy: -81.215 tors. eta vs tors. theta energy: -147.133 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: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1645.030627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.030627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.167799 (E_RNA) where: Base-Base interactions energy: -1124.803 where: short stacking energy: -471.578 Base-Backbone interact. energy: -2.705 local terms energy: -521.659556 where: bonds (distance) C4'-P energy: -94.310 bonds (distance) P-C4' energy: -101.361 flat angles C4'-P-C4' energy: -109.269 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -140.004 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1613.335196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.335196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.752418 (E_RNA) where: Base-Base interactions energy: -1112.138 where: short stacking energy: -467.609 Base-Backbone interact. energy: 5.649 local terms energy: -509.263240 where: bonds (distance) C4'-P energy: -97.140 bonds (distance) P-C4' energy: -107.123 flat angles C4'-P-C4' energy: -105.971 flat angles P-C4'-P energy: -68.002 tors. eta vs tors. theta energy: -131.028 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: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1543.414390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.414390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.990764 (E_RNA) where: Base-Base interactions energy: -1055.185 where: short stacking energy: -429.452 Base-Backbone interact. energy: -1.510 local terms energy: -492.295721 where: bonds (distance) C4'-P energy: -96.952 bonds (distance) P-C4' energy: -98.139 flat angles C4'-P-C4' energy: -103.034 flat angles P-C4'-P energy: -70.744 tors. eta vs tors. theta energy: -123.428 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2227.873301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.873301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.933451 (E_RNA) where: Base-Base interactions energy: -1539.788 where: short stacking energy: -672.855 Base-Backbone interact. energy: -4.152 local terms energy: -685.994270 where: bonds (distance) C4'-P energy: -116.929 bonds (distance) P-C4' energy: -111.234 flat angles C4'-P-C4' energy: -152.005 flat angles P-C4'-P energy: -100.262 tors. eta vs tors. theta energy: -205.565 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2168.977019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.977019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.806579 (E_RNA) where: Base-Base interactions energy: -1491.436 where: short stacking energy: -615.722 Base-Backbone interact. energy: -0.685 local terms energy: -680.685891 where: bonds (distance) C4'-P energy: -122.128 bonds (distance) P-C4' energy: -126.747 flat angles C4'-P-C4' energy: -135.300 flat angles P-C4'-P energy: -100.679 tors. eta vs tors. theta energy: -195.831 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2093.554541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.554541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.362526 (E_RNA) where: Base-Base interactions energy: -1439.824 where: short stacking energy: -582.557 Base-Backbone interact. energy: -2.986 local terms energy: -653.552068 where: bonds (distance) C4'-P energy: -118.581 bonds (distance) P-C4' energy: -111.721 flat angles C4'-P-C4' energy: -145.533 flat angles P-C4'-P energy: -76.796 tors. eta vs tors. theta energy: -200.921 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: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2057.372804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.372804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.812599 (E_RNA) where: Base-Base interactions energy: -1410.928 where: short stacking energy: -605.530 Base-Backbone interact. energy: -3.145 local terms energy: -646.739432 where: bonds (distance) C4'-P energy: -111.410 bonds (distance) P-C4' energy: -120.802 flat angles C4'-P-C4' energy: -135.714 flat angles P-C4'-P energy: -84.818 tors. eta vs tors. theta energy: -193.995 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: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1910.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.095253 (E_RNA) where: Base-Base interactions energy: -1297.631 where: short stacking energy: -554.451 Base-Backbone interact. energy: -1.099 local terms energy: -614.365121 where: bonds (distance) C4'-P energy: -118.054 bonds (distance) P-C4' energy: -122.372 flat angles C4'-P-C4' energy: -136.879 flat angles P-C4'-P energy: -67.990 tors. eta vs tors. theta energy: -169.070 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1874.388137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.388137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.597201 (E_RNA) where: Base-Base interactions energy: -1301.631 where: short stacking energy: -537.249 Base-Backbone interact. energy: -1.509 local terms energy: -578.457331 where: bonds (distance) C4'-P energy: -106.607 bonds (distance) P-C4' energy: -96.058 flat angles C4'-P-C4' energy: -124.241 flat angles P-C4'-P energy: -79.831 tors. eta vs tors. theta energy: -171.720 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1750.124344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.124344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.120934 (E_RNA) where: Base-Base interactions energy: -1172.873 where: short stacking energy: -490.764 Base-Backbone interact. energy: 0.236 local terms energy: -579.483712 where: bonds (distance) C4'-P energy: -102.956 bonds (distance) P-C4' energy: -122.736 flat angles C4'-P-C4' energy: -124.976 flat angles P-C4'-P energy: -76.948 tors. eta vs tors. theta energy: -151.868 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1697.212917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.212917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.892077 (E_RNA) where: Base-Base interactions energy: -1171.963 where: short stacking energy: -483.703 Base-Backbone interact. energy: 2.574 local terms energy: -535.503018 where: bonds (distance) C4'-P energy: -107.202 bonds (distance) P-C4' energy: -103.907 flat angles C4'-P-C4' energy: -104.630 flat angles P-C4'-P energy: -80.324 tors. eta vs tors. theta energy: -139.440 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1583.853765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.853765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.917304 (E_RNA) where: Base-Base interactions energy: -1076.800 where: short stacking energy: -467.181 Base-Backbone interact. energy: -3.623 local terms energy: -507.493681 where: bonds (distance) C4'-P energy: -89.547 bonds (distance) P-C4' energy: -103.354 flat angles C4'-P-C4' energy: -104.224 flat angles P-C4'-P energy: -83.928 tors. eta vs tors. theta energy: -126.440 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1452.469120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.469120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.070582 (E_RNA) where: Base-Base interactions energy: -986.689 where: short stacking energy: -404.743 Base-Backbone interact. energy: -1.946 local terms energy: -469.435538 where: bonds (distance) C4'-P energy: -111.316 bonds (distance) P-C4' energy: -95.063 flat angles C4'-P-C4' energy: -93.696 flat angles P-C4'-P energy: -67.020 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2240.962737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.962737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.005791 (E_RNA) where: Base-Base interactions energy: -1542.498 where: short stacking energy: -652.531 Base-Backbone interact. energy: -2.674 local terms energy: -697.833859 where: bonds (distance) C4'-P energy: -124.590 bonds (distance) P-C4' energy: -125.373 flat angles C4'-P-C4' energy: -140.889 flat angles P-C4'-P energy: -102.041 tors. eta vs tors. theta energy: -204.942 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: 419 Temperature: 0.950000 Total energy: -2179.846430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.846430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.262622 (E_RNA) where: Base-Base interactions energy: -1503.832 where: short stacking energy: -629.667 Base-Backbone interact. energy: -2.211 local terms energy: -676.219343 where: bonds (distance) C4'-P energy: -122.613 bonds (distance) P-C4' energy: -119.305 flat angles C4'-P-C4' energy: -139.234 flat angles P-C4'-P energy: -91.547 tors. eta vs tors. theta energy: -203.520 Dist. restrs. and SS energy: 2.416 (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: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2101.442628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.442628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.016353 (E_RNA) where: Base-Base interactions energy: -1444.924 where: short stacking energy: -587.438 Base-Backbone interact. energy: -2.111 local terms energy: -657.981294 where: bonds (distance) C4'-P energy: -122.118 bonds (distance) P-C4' energy: -124.993 flat angles C4'-P-C4' energy: -135.027 flat angles P-C4'-P energy: -83.076 tors. eta vs tors. theta energy: -192.768 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2021.402620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.402620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.039964 (E_RNA) where: Base-Base interactions energy: -1376.545 where: short stacking energy: -571.561 Base-Backbone interact. energy: -1.072 local terms energy: -645.423042 where: bonds (distance) C4'-P energy: -114.510 bonds (distance) P-C4' energy: -118.575 flat angles C4'-P-C4' energy: -135.073 flat angles P-C4'-P energy: -93.380 tors. eta vs tors. theta energy: -183.885 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1912.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.648044 (E_RNA) where: Base-Base interactions energy: -1334.660 where: short stacking energy: -533.558 Base-Backbone interact. energy: 5.025 local terms energy: -586.013144 where: bonds (distance) C4'-P energy: -117.077 bonds (distance) P-C4' energy: -107.348 flat angles C4'-P-C4' energy: -130.232 flat angles P-C4'-P energy: -76.520 tors. eta vs tors. theta energy: -154.837 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1880.408876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.408876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.961080 (E_RNA) where: Base-Base interactions energy: -1301.012 where: short stacking energy: -530.251 Base-Backbone interact. energy: 1.497 local terms energy: -590.445808 where: bonds (distance) C4'-P energy: -99.489 bonds (distance) P-C4' energy: -117.992 flat angles C4'-P-C4' energy: -123.873 flat angles P-C4'-P energy: -70.683 tors. eta vs tors. theta energy: -178.409 Dist. restrs. and SS energy: 9.552 (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: 419 Temperature: 1.200000 Total energy: -1728.551929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.551929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.829752 (E_RNA) where: Base-Base interactions energy: -1206.257 where: short stacking energy: -495.058 Base-Backbone interact. energy: 0.227 local terms energy: -525.799289 where: bonds (distance) C4'-P energy: -100.136 bonds (distance) P-C4' energy: -95.856 flat angles C4'-P-C4' energy: -110.227 flat angles P-C4'-P energy: -86.335 tors. eta vs tors. theta energy: -133.245 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1689.886863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.886863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.586898 (E_RNA) where: Base-Base interactions energy: -1128.830 where: short stacking energy: -453.953 Base-Backbone interact. energy: 2.499 local terms energy: -568.255620 where: bonds (distance) C4'-P energy: -107.142 bonds (distance) P-C4' energy: -121.700 flat angles C4'-P-C4' energy: -126.254 flat angles P-C4'-P energy: -63.964 tors. eta vs tors. theta energy: -149.195 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1517.031413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.031413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.241351 (E_RNA) where: Base-Base interactions energy: -1023.762 where: short stacking energy: -431.641 Base-Backbone interact. energy: 0.732 local terms energy: -506.211086 where: bonds (distance) C4'-P energy: -122.568 bonds (distance) P-C4' energy: -117.088 flat angles C4'-P-C4' energy: -93.357 flat angles P-C4'-P energy: -57.913 tors. eta vs tors. theta energy: -115.285 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1486.882199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.882199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.787833 (E_RNA) where: Base-Base interactions energy: -996.796 where: short stacking energy: -391.482 Base-Backbone interact. energy: 0.121 local terms energy: -500.112728 where: bonds (distance) C4'-P energy: -99.617 bonds (distance) P-C4' energy: -115.127 flat angles C4'-P-C4' energy: -103.834 flat angles P-C4'-P energy: -76.290 tors. eta vs tors. theta energy: -105.245 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2251.736887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.736887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.711977 (E_RNA) where: Base-Base interactions energy: -1549.077 where: short stacking energy: -654.644 Base-Backbone interact. energy: -1.148 local terms energy: -702.486928 where: bonds (distance) C4'-P energy: -125.331 bonds (distance) P-C4' energy: -128.387 flat angles C4'-P-C4' energy: -144.454 flat angles P-C4'-P energy: -91.739 tors. eta vs tors. theta energy: -212.576 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2187.453629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.453629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.925784 (E_RNA) where: Base-Base interactions energy: -1491.950 where: short stacking energy: -630.795 Base-Backbone interact. energy: -1.972 local terms energy: -697.004416 where: bonds (distance) C4'-P energy: -135.717 bonds (distance) P-C4' energy: -120.868 flat angles C4'-P-C4' energy: -140.452 flat angles P-C4'-P energy: -90.439 tors. eta vs tors. theta energy: -209.528 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2092.719971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.719971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.354548 (E_RNA) where: Base-Base interactions energy: -1450.934 where: short stacking energy: -604.904 Base-Backbone interact. energy: -3.728 local terms energy: -645.693185 where: bonds (distance) C4'-P energy: -111.644 bonds (distance) P-C4' energy: -121.001 flat angles C4'-P-C4' energy: -140.390 flat angles P-C4'-P energy: -72.825 tors. eta vs tors. theta energy: -199.834 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1975.451669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.451669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.869992 (E_RNA) where: Base-Base interactions energy: -1374.000 where: short stacking energy: -566.761 Base-Backbone interact. energy: -2.598 local terms energy: -601.271720 where: bonds (distance) C4'-P energy: -124.463 bonds (distance) P-C4' energy: -121.160 flat angles C4'-P-C4' energy: -121.302 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -162.823 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1870.265513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.265513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.748115 (E_RNA) where: Base-Base interactions energy: -1262.051 where: short stacking energy: -518.160 Base-Backbone interact. energy: -2.613 local terms energy: -608.083740 where: bonds (distance) C4'-P energy: -109.622 bonds (distance) P-C4' energy: -122.997 flat angles C4'-P-C4' energy: -135.437 flat angles P-C4'-P energy: -74.889 tors. eta vs tors. theta energy: -165.138 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1884.243546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.243546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.894671 (E_RNA) where: Base-Base interactions energy: -1303.828 where: short stacking energy: -535.904 Base-Backbone interact. energy: 1.247 local terms energy: -592.314237 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -113.091 flat angles C4'-P-C4' energy: -133.927 flat angles P-C4'-P energy: -74.506 tors. eta vs tors. theta energy: -161.759 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1782.094277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.094277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.755497 (E_RNA) where: Base-Base interactions energy: -1226.494 where: short stacking energy: -505.083 Base-Backbone interact. energy: 0.980 local terms energy: -560.241110 where: bonds (distance) C4'-P energy: -105.329 bonds (distance) P-C4' energy: -113.831 flat angles C4'-P-C4' energy: -120.848 flat angles P-C4'-P energy: -70.807 tors. eta vs tors. theta energy: -149.426 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1650.132456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.132456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.707929 (E_RNA) where: Base-Base interactions energy: -1114.533 where: short stacking energy: -459.365 Base-Backbone interact. energy: -2.015 local terms energy: -536.160092 where: bonds (distance) C4'-P energy: -89.814 bonds (distance) P-C4' energy: -108.447 flat angles C4'-P-C4' energy: -129.403 flat angles P-C4'-P energy: -78.351 tors. eta vs tors. theta energy: -130.145 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: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1522.601781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.601781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.836651 (E_RNA) where: Base-Base interactions energy: -1043.899 where: short stacking energy: -441.060 Base-Backbone interact. energy: 1.320 local terms energy: -483.257772 where: bonds (distance) C4'-P energy: -98.973 bonds (distance) P-C4' energy: -79.493 flat angles C4'-P-C4' energy: -104.173 flat angles P-C4'-P energy: -77.122 tors. eta vs tors. theta energy: -123.497 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: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1501.559618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.559618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.549383 (E_RNA) where: Base-Base interactions energy: -1061.356 where: short stacking energy: -431.471 Base-Backbone interact. energy: -2.405 local terms energy: -443.788457 where: bonds (distance) C4'-P energy: -78.130 bonds (distance) P-C4' energy: -82.764 flat angles C4'-P-C4' energy: -101.271 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -122.891 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2237.057023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.057023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.054910 (E_RNA) where: Base-Base interactions energy: -1541.775 where: short stacking energy: -652.688 Base-Backbone interact. energy: -1.249 local terms energy: -697.031783 where: bonds (distance) C4'-P energy: -121.282 bonds (distance) P-C4' energy: -119.034 flat angles C4'-P-C4' energy: -146.047 flat angles P-C4'-P energy: -102.926 tors. eta vs tors. theta energy: -207.742 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: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2201.662202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.662202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.790616 (E_RNA) where: Base-Base interactions energy: -1505.650 where: short stacking energy: -640.737 Base-Backbone interact. energy: -0.905 local terms energy: -698.235519 where: bonds (distance) C4'-P energy: -118.125 bonds (distance) P-C4' energy: -122.206 flat angles C4'-P-C4' energy: -144.141 flat angles P-C4'-P energy: -98.703 tors. eta vs tors. theta energy: -215.060 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2113.785823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.785823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.160263 (E_RNA) where: Base-Base interactions energy: -1465.980 where: short stacking energy: -624.530 Base-Backbone interact. energy: -2.736 local terms energy: -652.444587 where: bonds (distance) C4'-P energy: -111.551 bonds (distance) P-C4' energy: -113.728 flat angles C4'-P-C4' energy: -127.300 flat angles P-C4'-P energy: -102.447 tors. eta vs tors. theta energy: -197.418 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2009.368169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.368169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.338476 (E_RNA) where: Base-Base interactions energy: -1376.359 where: short stacking energy: -589.869 Base-Backbone interact. energy: -0.950 local terms energy: -634.028811 where: bonds (distance) C4'-P energy: -123.868 bonds (distance) P-C4' energy: -112.365 flat angles C4'-P-C4' energy: -130.486 flat angles P-C4'-P energy: -88.350 tors. eta vs tors. theta energy: -178.959 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1902.887459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.887459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.005388 (E_RNA) where: Base-Base interactions energy: -1298.427 where: short stacking energy: -545.563 Base-Backbone interact. energy: -1.311 local terms energy: -609.268225 where: bonds (distance) C4'-P energy: -131.103 bonds (distance) P-C4' energy: -112.242 flat angles C4'-P-C4' energy: -121.657 flat angles P-C4'-P energy: -70.628 tors. eta vs tors. theta energy: -173.638 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1853.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.700483 (E_RNA) where: Base-Base interactions energy: -1304.049 where: short stacking energy: -518.978 Base-Backbone interact. energy: 4.008 local terms energy: -560.659466 where: bonds (distance) C4'-P energy: -108.227 bonds (distance) P-C4' energy: -98.546 flat angles C4'-P-C4' energy: -125.734 flat angles P-C4'-P energy: -72.706 tors. eta vs tors. theta energy: -155.446 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1743.253850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.253850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.427622 (E_RNA) where: Base-Base interactions energy: -1201.048 where: short stacking energy: -496.480 Base-Backbone interact. energy: -4.102 local terms energy: -542.276861 where: bonds (distance) C4'-P energy: -92.084 bonds (distance) P-C4' energy: -100.102 flat angles C4'-P-C4' energy: -127.858 flat angles P-C4'-P energy: -78.528 tors. eta vs tors. theta energy: -143.705 Dist. restrs. and SS energy: 4.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1692.213096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.213096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.454447 (E_RNA) where: Base-Base interactions energy: -1150.902 where: short stacking energy: -479.797 Base-Backbone interact. energy: -2.937 local terms energy: -544.615022 where: bonds (distance) C4'-P energy: -110.760 bonds (distance) P-C4' energy: -108.795 flat angles C4'-P-C4' energy: -114.839 flat angles P-C4'-P energy: -57.708 tors. eta vs tors. theta energy: -152.512 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1558.563251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.563251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.659053 (E_RNA) where: Base-Base interactions energy: -1076.072 where: short stacking energy: -427.775 Base-Backbone interact. energy: 2.064 local terms energy: -487.650553 where: bonds (distance) C4'-P energy: -84.578 bonds (distance) P-C4' energy: -104.720 flat angles C4'-P-C4' energy: -94.782 flat angles P-C4'-P energy: -77.942 tors. eta vs tors. theta energy: -125.628 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: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1494.415244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.415244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.273047 (E_RNA) where: Base-Base interactions energy: -1021.863 where: short stacking energy: -407.355 Base-Backbone interact. energy: -2.533 local terms energy: -472.876841 where: bonds (distance) C4'-P energy: -90.414 bonds (distance) P-C4' energy: -93.453 flat angles C4'-P-C4' energy: -104.943 flat angles P-C4'-P energy: -72.652 tors. eta vs tors. theta energy: -111.416 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2243.007046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.007046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.862102 (E_RNA) where: Base-Base interactions energy: -1541.212 where: short stacking energy: -668.285 Base-Backbone interact. energy: -1.853 local terms energy: -703.797944 where: bonds (distance) C4'-P energy: -116.377 bonds (distance) P-C4' energy: -130.614 flat angles C4'-P-C4' energy: -144.963 flat angles P-C4'-P energy: -99.330 tors. eta vs tors. theta energy: -212.513 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: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2207.342562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.342562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.072178 (E_RNA) where: Base-Base interactions energy: -1519.766 where: short stacking energy: -640.237 Base-Backbone interact. energy: -0.039 local terms energy: -689.267657 where: bonds (distance) C4'-P energy: -118.551 bonds (distance) P-C4' energy: -126.999 flat angles C4'-P-C4' energy: -148.848 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -195.766 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2102.049559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.049559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.875718 (E_RNA) where: Base-Base interactions energy: -1468.535 where: short stacking energy: -644.997 Base-Backbone interact. energy: -1.272 local terms energy: -641.068978 where: bonds (distance) C4'-P energy: -95.006 bonds (distance) P-C4' energy: -120.906 flat angles C4'-P-C4' energy: -138.117 flat angles P-C4'-P energy: -86.824 tors. eta vs tors. theta energy: -200.216 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2013.590301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.590301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.523325 (E_RNA) where: Base-Base interactions energy: -1393.497 where: short stacking energy: -572.086 Base-Backbone interact. energy: 2.986 local terms energy: -625.011653 where: bonds (distance) C4'-P energy: -94.569 bonds (distance) P-C4' energy: -125.951 flat angles C4'-P-C4' energy: -139.569 flat angles P-C4'-P energy: -88.152 tors. eta vs tors. theta energy: -176.772 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1950.929723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.929723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.543959 (E_RNA) where: Base-Base interactions energy: -1361.390 where: short stacking energy: -548.947 Base-Backbone interact. energy: 1.046 local terms energy: -597.199896 where: bonds (distance) C4'-P energy: -86.821 bonds (distance) P-C4' energy: -111.180 flat angles C4'-P-C4' energy: -134.382 flat angles P-C4'-P energy: -87.211 tors. eta vs tors. theta energy: -177.605 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: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1866.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.982880 (E_RNA) where: Base-Base interactions energy: -1276.022 where: short stacking energy: -523.649 Base-Backbone interact. energy: -1.086 local terms energy: -592.874938 where: bonds (distance) C4'-P energy: -101.988 bonds (distance) P-C4' energy: -110.062 flat angles C4'-P-C4' energy: -126.758 flat angles P-C4'-P energy: -80.967 tors. eta vs tors. theta energy: -173.100 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1748.503935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.503935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.091168 (E_RNA) where: Base-Base interactions energy: -1213.670 where: short stacking energy: -503.141 Base-Backbone interact. energy: -0.544 local terms energy: -537.877634 where: bonds (distance) C4'-P energy: -110.247 bonds (distance) P-C4' energy: -106.230 flat angles C4'-P-C4' energy: -118.233 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -140.984 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1655.606106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.606106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.552257 (E_RNA) where: Base-Base interactions energy: -1151.957 where: short stacking energy: -480.487 Base-Backbone interact. energy: 2.566 local terms energy: -511.161024 where: bonds (distance) C4'-P energy: -106.220 bonds (distance) P-C4' energy: -98.663 flat angles C4'-P-C4' energy: -112.828 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -141.658 Dist. restrs. and SS energy: 4.946 (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: 422 Temperature: 1.300000 Total energy: -1534.099805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.099805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.669304 (E_RNA) where: Base-Base interactions energy: -1055.605 where: short stacking energy: -435.615 Base-Backbone interact. energy: 9.622 local terms energy: -493.686115 where: bonds (distance) C4'-P energy: -99.714 bonds (distance) P-C4' energy: -98.343 flat angles C4'-P-C4' energy: -108.736 flat angles P-C4'-P energy: -65.727 tors. eta vs tors. theta energy: -121.167 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1473.255796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.255796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.781395 (E_RNA) where: Base-Base interactions energy: -990.192 where: short stacking energy: -401.560 Base-Backbone interact. energy: 3.702 local terms energy: -490.291489 where: bonds (distance) C4'-P energy: -99.972 bonds (distance) P-C4' energy: -104.428 flat angles C4'-P-C4' energy: -108.176 flat angles P-C4'-P energy: -73.593 tors. eta vs tors. theta energy: -104.122 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2228.819187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.819187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.423754 (E_RNA) where: Base-Base interactions energy: -1528.463 where: short stacking energy: -654.447 Base-Backbone interact. energy: 0.589 local terms energy: -703.549109 where: bonds (distance) C4'-P energy: -134.762 bonds (distance) P-C4' energy: -119.620 flat angles C4'-P-C4' energy: -142.817 flat angles P-C4'-P energy: -99.265 tors. eta vs tors. theta energy: -207.085 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: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2200.679206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.679206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.479577 (E_RNA) where: Base-Base interactions energy: -1527.221 where: short stacking energy: -622.242 Base-Backbone interact. energy: -0.735 local terms energy: -674.524054 where: bonds (distance) C4'-P energy: -117.213 bonds (distance) P-C4' energy: -125.664 flat angles C4'-P-C4' energy: -137.253 flat angles P-C4'-P energy: -99.708 tors. eta vs tors. theta energy: -194.687 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2102.309240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.309240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.916474 (E_RNA) where: Base-Base interactions energy: -1438.261 where: short stacking energy: -616.992 Base-Backbone interact. energy: -1.162 local terms energy: -665.493983 where: bonds (distance) C4'-P energy: -114.540 bonds (distance) P-C4' energy: -124.199 flat angles C4'-P-C4' energy: -129.598 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -200.022 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1980.990384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.990384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.135685 (E_RNA) where: Base-Base interactions energy: -1362.040 where: short stacking energy: -547.286 Base-Backbone interact. energy: -1.728 local terms energy: -622.367790 where: bonds (distance) C4'-P energy: -98.300 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -80.738 tors. eta vs tors. theta energy: -191.128 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1966.168982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.168982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.573022 (E_RNA) where: Base-Base interactions energy: -1351.927 where: short stacking energy: -564.645 Base-Backbone interact. energy: 0.556 local terms energy: -617.202054 where: bonds (distance) C4'-P energy: -91.468 bonds (distance) P-C4' energy: -123.411 flat angles C4'-P-C4' energy: -129.424 flat angles P-C4'-P energy: -95.838 tors. eta vs tors. theta energy: -177.061 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1850.433372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.433372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.385876 (E_RNA) where: Base-Base interactions energy: -1247.680 where: short stacking energy: -513.695 Base-Backbone interact. energy: -0.355 local terms energy: -608.350486 where: bonds (distance) C4'-P energy: -111.941 bonds (distance) P-C4' energy: -117.503 flat angles C4'-P-C4' energy: -123.642 flat angles P-C4'-P energy: -83.521 tors. eta vs tors. theta energy: -171.742 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1787.827019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.827019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.189139 (E_RNA) where: Base-Base interactions energy: -1212.621 where: short stacking energy: -516.199 Base-Backbone interact. energy: -2.237 local terms energy: -575.331615 where: bonds (distance) C4'-P energy: -107.770 bonds (distance) P-C4' energy: -95.091 flat angles C4'-P-C4' energy: -130.429 flat angles P-C4'-P energy: -78.681 tors. eta vs tors. theta energy: -163.361 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1613.022614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.022614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.823476 (E_RNA) where: Base-Base interactions energy: -1098.182 where: short stacking energy: -440.849 Base-Backbone interact. energy: 1.678 local terms energy: -521.319286 where: bonds (distance) C4'-P energy: -110.047 bonds (distance) P-C4' energy: -96.175 flat angles C4'-P-C4' energy: -110.938 flat angles P-C4'-P energy: -81.717 tors. eta vs tors. theta energy: -122.442 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: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1585.633056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.633056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.311214 (E_RNA) where: Base-Base interactions energy: -1060.839 where: short stacking energy: -430.393 Base-Backbone interact. energy: -4.105 local terms energy: -526.367582 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -105.193 flat angles C4'-P-C4' energy: -111.132 flat angles P-C4'-P energy: -70.072 tors. eta vs tors. theta energy: -129.778 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1501.039803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.039803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.026694 (E_RNA) where: Base-Base interactions energy: -1022.306 where: short stacking energy: -438.536 Base-Backbone interact. energy: 4.745 local terms energy: -489.466437 where: bonds (distance) C4'-P energy: -101.443 bonds (distance) P-C4' energy: -101.690 flat angles C4'-P-C4' energy: -109.465 flat angles P-C4'-P energy: -54.842 tors. eta vs tors. theta energy: -122.027 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2240.139680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.139680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.587909 (E_RNA) where: Base-Base interactions energy: -1540.923 where: short stacking energy: -633.754 Base-Backbone interact. energy: -2.116 local terms energy: -699.549344 where: bonds (distance) C4'-P energy: -122.876 bonds (distance) P-C4' energy: -134.275 flat angles C4'-P-C4' energy: -136.586 flat angles P-C4'-P energy: -93.910 tors. eta vs tors. theta energy: -211.902 Dist. restrs. and SS energy: 2.448 (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: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2198.632845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.632845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.868401 (E_RNA) where: Base-Base interactions energy: -1504.990 where: short stacking energy: -631.852 Base-Backbone interact. energy: 1.305 local terms energy: -697.183684 where: bonds (distance) C4'-P energy: -127.996 bonds (distance) P-C4' energy: -125.689 flat angles C4'-P-C4' energy: -149.940 flat angles P-C4'-P energy: -98.647 tors. eta vs tors. theta energy: -194.911 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: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2124.334595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.334595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.405427 (E_RNA) where: Base-Base interactions energy: -1459.187 where: short stacking energy: -603.965 Base-Backbone interact. energy: -5.366 local terms energy: -661.852932 where: bonds (distance) C4'-P energy: -110.687 bonds (distance) P-C4' energy: -122.503 flat angles C4'-P-C4' energy: -144.806 flat angles P-C4'-P energy: -86.679 tors. eta vs tors. theta energy: -197.179 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2023.090960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.090960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.496121 (E_RNA) where: Base-Base interactions energy: -1390.807 where: short stacking energy: -580.442 Base-Backbone interact. energy: -3.135 local terms energy: -634.554871 where: bonds (distance) C4'-P energy: -106.066 bonds (distance) P-C4' energy: -113.897 flat angles C4'-P-C4' energy: -137.459 flat angles P-C4'-P energy: -89.900 tors. eta vs tors. theta energy: -187.233 Dist. restrs. and SS energy: 5.405 (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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1965.385992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.385992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.005506 (E_RNA) where: Base-Base interactions energy: -1370.644 where: short stacking energy: -557.693 Base-Backbone interact. energy: -1.848 local terms energy: -595.513742 where: bonds (distance) C4'-P energy: -93.844 bonds (distance) P-C4' energy: -99.333 flat angles C4'-P-C4' energy: -134.709 flat angles P-C4'-P energy: -83.818 tors. eta vs tors. theta energy: -183.810 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1884.196941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.196941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.352902 (E_RNA) where: Base-Base interactions energy: -1287.012 where: short stacking energy: -536.635 Base-Backbone interact. energy: 2.354 local terms energy: -601.694946 where: bonds (distance) C4'-P energy: -106.785 bonds (distance) P-C4' energy: -111.266 flat angles C4'-P-C4' energy: -125.287 flat angles P-C4'-P energy: -86.174 tors. eta vs tors. theta energy: -172.183 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: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1765.297189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.297189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.471963 (E_RNA) where: Base-Base interactions energy: -1201.754 where: short stacking energy: -510.867 Base-Backbone interact. energy: 0.411 local terms energy: -567.128992 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -106.023 flat angles C4'-P-C4' energy: -130.135 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -148.479 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: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1695.385197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.385197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.127269 (E_RNA) where: Base-Base interactions energy: -1157.629 where: short stacking energy: -484.688 Base-Backbone interact. energy: -1.495 local terms energy: -540.003105 where: bonds (distance) C4'-P energy: -96.751 bonds (distance) P-C4' energy: -99.526 flat angles C4'-P-C4' energy: -127.395 flat angles P-C4'-P energy: -75.960 tors. eta vs tors. theta energy: -140.371 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1571.122037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.122037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.705429 (E_RNA) where: Base-Base interactions energy: -1056.465 where: short stacking energy: -458.145 Base-Backbone interact. energy: -0.688 local terms energy: -522.552456 where: bonds (distance) C4'-P energy: -103.908 bonds (distance) P-C4' energy: -92.233 flat angles C4'-P-C4' energy: -125.615 flat angles P-C4'-P energy: -58.564 tors. eta vs tors. theta energy: -142.233 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1448.501428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.501428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.109289 (E_RNA) where: Base-Base interactions energy: -973.479 where: short stacking energy: -407.480 Base-Backbone interact. energy: -0.183 local terms energy: -484.447258 where: bonds (distance) C4'-P energy: -77.555 bonds (distance) P-C4' energy: -97.530 flat angles C4'-P-C4' energy: -129.773 flat angles P-C4'-P energy: -60.451 tors. eta vs tors. theta energy: -119.138 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2253.417698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.417698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.683443 (E_RNA) where: Base-Base interactions energy: -1562.859 where: short stacking energy: -646.772 Base-Backbone interact. energy: -3.697 local terms energy: -689.127886 where: bonds (distance) C4'-P energy: -120.315 bonds (distance) P-C4' energy: -121.115 flat angles C4'-P-C4' energy: -150.106 flat angles P-C4'-P energy: -91.321 tors. eta vs tors. theta energy: -206.272 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: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2222.038169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.038169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.675924 (E_RNA) where: Base-Base interactions energy: -1548.314 where: short stacking energy: -648.467 Base-Backbone interact. energy: -1.486 local terms energy: -675.876648 where: bonds (distance) C4'-P energy: -122.237 bonds (distance) P-C4' energy: -122.985 flat angles C4'-P-C4' energy: -138.617 flat angles P-C4'-P energy: -90.664 tors. eta vs tors. theta energy: -201.374 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: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2104.308886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.308886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.133394 (E_RNA) where: Base-Base interactions energy: -1445.670 where: short stacking energy: -604.310 Base-Backbone interact. energy: 0.796 local terms energy: -663.258607 where: bonds (distance) C4'-P energy: -120.767 bonds (distance) P-C4' energy: -118.071 flat angles C4'-P-C4' energy: -139.559 flat angles P-C4'-P energy: -94.242 tors. eta vs tors. theta energy: -190.619 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1996.175689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.175689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.832077 (E_RNA) where: Base-Base interactions energy: -1392.520 where: short stacking energy: -594.443 Base-Backbone interact. energy: -3.361 local terms energy: -606.950978 where: bonds (distance) C4'-P energy: -100.752 bonds (distance) P-C4' energy: -104.848 flat angles C4'-P-C4' energy: -132.949 flat angles P-C4'-P energy: -87.659 tors. eta vs tors. theta energy: -180.743 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1981.871966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.871966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.450605 (E_RNA) where: Base-Base interactions energy: -1365.551 where: short stacking energy: -555.692 Base-Backbone interact. energy: -3.122 local terms energy: -615.777066 where: bonds (distance) C4'-P energy: -110.561 bonds (distance) P-C4' energy: -117.307 flat angles C4'-P-C4' energy: -119.962 flat angles P-C4'-P energy: -82.991 tors. eta vs tors. theta energy: -184.956 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1888.311993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.311993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.676862 (E_RNA) where: Base-Base interactions energy: -1268.906 where: short stacking energy: -530.643 Base-Backbone interact. energy: -2.933 local terms energy: -620.837885 where: bonds (distance) C4'-P energy: -108.801 bonds (distance) P-C4' energy: -106.970 flat angles C4'-P-C4' energy: -134.049 flat angles P-C4'-P energy: -89.631 tors. eta vs tors. theta energy: -181.387 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1771.306638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.306638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.856926 (E_RNA) where: Base-Base interactions energy: -1192.699 where: short stacking energy: -511.527 Base-Backbone interact. energy: -3.795 local terms energy: -578.363163 where: bonds (distance) C4'-P energy: -96.725 bonds (distance) P-C4' energy: -125.744 flat angles C4'-P-C4' energy: -119.824 flat angles P-C4'-P energy: -91.215 tors. eta vs tors. theta energy: -144.855 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: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1663.306452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.306452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.784828 (E_RNA) where: Base-Base interactions energy: -1145.305 where: short stacking energy: -482.220 Base-Backbone interact. energy: 2.536 local terms energy: -526.015259 where: bonds (distance) C4'-P energy: -99.156 bonds (distance) P-C4' energy: -106.381 flat angles C4'-P-C4' energy: -112.638 flat angles P-C4'-P energy: -69.577 tors. eta vs tors. theta energy: -138.263 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1554.197929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.197929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.910567 (E_RNA) where: Base-Base interactions energy: -1070.254 where: short stacking energy: -450.684 Base-Backbone interact. energy: -3.361 local terms energy: -486.296133 where: bonds (distance) C4'-P energy: -102.807 bonds (distance) P-C4' energy: -105.110 flat angles C4'-P-C4' energy: -107.194 flat angles P-C4'-P energy: -59.648 tors. eta vs tors. theta energy: -111.537 Dist. restrs. and SS energy: 5.713 (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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1462.906459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.906459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.390543 (E_RNA) where: Base-Base interactions energy: -992.434 where: short stacking energy: -407.528 Base-Backbone interact. energy: 2.113 local terms energy: -482.069368 where: bonds (distance) C4'-P energy: -111.681 bonds (distance) P-C4' energy: -97.921 flat angles C4'-P-C4' energy: -105.260 flat angles P-C4'-P energy: -60.723 tors. eta vs tors. theta energy: -106.484 Dist. restrs. and SS energy: 9.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2242.585775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.585775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.041734 (E_RNA) where: Base-Base interactions energy: -1537.055 where: short stacking energy: -639.403 Base-Backbone interact. energy: 0.392 local terms energy: -707.378459 where: bonds (distance) C4'-P energy: -124.997 bonds (distance) P-C4' energy: -121.042 flat angles C4'-P-C4' energy: -148.150 flat angles P-C4'-P energy: -106.747 tors. eta vs tors. theta energy: -206.442 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2198.700331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.700331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.481282 (E_RNA) where: Base-Base interactions energy: -1523.978 where: short stacking energy: -639.381 Base-Backbone interact. energy: -2.224 local terms energy: -675.278866 where: bonds (distance) C4'-P energy: -126.941 bonds (distance) P-C4' energy: -128.075 flat angles C4'-P-C4' energy: -129.502 flat angles P-C4'-P energy: -88.672 tors. eta vs tors. theta energy: -202.089 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2096.585655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.585655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.594858 (E_RNA) where: Base-Base interactions energy: -1454.054 where: short stacking energy: -618.661 Base-Backbone interact. energy: -4.687 local terms energy: -640.853550 where: bonds (distance) C4'-P energy: -107.400 bonds (distance) P-C4' energy: -128.353 flat angles C4'-P-C4' energy: -135.887 flat angles P-C4'-P energy: -80.628 tors. eta vs tors. theta energy: -188.586 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: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2003.599982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.599982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.438545 (E_RNA) where: Base-Base interactions energy: -1367.903 where: short stacking energy: -563.264 Base-Backbone interact. energy: -1.514 local terms energy: -641.021478 where: bonds (distance) C4'-P energy: -129.655 bonds (distance) P-C4' energy: -121.687 flat angles C4'-P-C4' energy: -125.429 flat angles P-C4'-P energy: -93.906 tors. eta vs tors. theta energy: -170.344 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1954.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.845204 (E_RNA) where: Base-Base interactions energy: -1377.047 where: short stacking energy: -570.952 Base-Backbone interact. energy: -2.378 local terms energy: -579.420697 where: bonds (distance) C4'-P energy: -96.755 bonds (distance) P-C4' energy: -105.002 flat angles C4'-P-C4' energy: -117.646 flat angles P-C4'-P energy: -77.062 tors. eta vs tors. theta energy: -182.956 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1877.409212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.409212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.274188 (E_RNA) where: Base-Base interactions energy: -1312.526 where: short stacking energy: -533.077 Base-Backbone interact. energy: 0.666 local terms energy: -569.414870 where: bonds (distance) C4'-P energy: -85.161 bonds (distance) P-C4' energy: -101.163 flat angles C4'-P-C4' energy: -129.039 flat angles P-C4'-P energy: -82.430 tors. eta vs tors. theta energy: -171.622 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1750.162641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.162641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.859833 (E_RNA) where: Base-Base interactions energy: -1200.607 where: short stacking energy: -511.243 Base-Backbone interact. energy: -3.099 local terms energy: -549.153812 where: bonds (distance) C4'-P energy: -99.469 bonds (distance) P-C4' energy: -85.803 flat angles C4'-P-C4' energy: -127.441 flat angles P-C4'-P energy: -78.108 tors. eta vs tors. theta energy: -158.332 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1688.587679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.587679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.327471 (E_RNA) where: Base-Base interactions energy: -1176.562 where: short stacking energy: -477.672 Base-Backbone interact. energy: -0.672 local terms energy: -516.093344 where: bonds (distance) C4'-P energy: -94.507 bonds (distance) P-C4' energy: -99.662 flat angles C4'-P-C4' energy: -107.913 flat angles P-C4'-P energy: -72.963 tors. eta vs tors. theta energy: -141.047 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1625.920652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.243349 (E_RNA) where: Base-Base interactions energy: -1112.598 where: short stacking energy: -463.908 Base-Backbone interact. energy: -0.863 local terms energy: -516.782399 where: bonds (distance) C4'-P energy: -88.466 bonds (distance) P-C4' energy: -101.177 flat angles C4'-P-C4' energy: -105.800 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -148.037 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1489.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.824236 (E_RNA) where: Base-Base interactions energy: -1006.073 where: short stacking energy: -414.177 Base-Backbone interact. energy: -2.041 local terms energy: -486.710484 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -108.716 flat angles C4'-P-C4' energy: -107.800 flat angles P-C4'-P energy: -86.263 tors. eta vs tors. theta energy: -108.250 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2230.930806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.930806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.696377 (E_RNA) where: Base-Base interactions energy: -1551.205 where: short stacking energy: -659.296 Base-Backbone interact. energy: 0.322 local terms energy: -681.813583 where: bonds (distance) C4'-P energy: -104.916 bonds (distance) P-C4' energy: -126.380 flat angles C4'-P-C4' energy: -139.271 flat angles P-C4'-P energy: -107.502 tors. eta vs tors. theta energy: -203.745 Dist. restrs. and SS energy: 1.766 (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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2198.200070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.200070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.800376 (E_RNA) where: Base-Base interactions energy: -1512.719 where: short stacking energy: -638.177 Base-Backbone interact. energy: -2.469 local terms energy: -685.612563 where: bonds (distance) C4'-P energy: -119.108 bonds (distance) P-C4' energy: -134.437 flat angles C4'-P-C4' energy: -135.739 flat angles P-C4'-P energy: -92.581 tors. eta vs tors. theta energy: -203.747 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: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2061.694810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.694810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.510878 (E_RNA) where: Base-Base interactions energy: -1424.185 where: short stacking energy: -585.292 Base-Backbone interact. energy: 0.609 local terms energy: -642.934551 where: bonds (distance) C4'-P energy: -106.903 bonds (distance) P-C4' energy: -128.958 flat angles C4'-P-C4' energy: -126.197 flat angles P-C4'-P energy: -88.853 tors. eta vs tors. theta energy: -192.024 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1998.224889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.224889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.637814 (E_RNA) where: Base-Base interactions energy: -1382.752 where: short stacking energy: -566.027 Base-Backbone interact. energy: -0.252 local terms energy: -618.634227 where: bonds (distance) C4'-P energy: -106.219 bonds (distance) P-C4' energy: -113.298 flat angles C4'-P-C4' energy: -131.566 flat angles P-C4'-P energy: -87.157 tors. eta vs tors. theta energy: -180.394 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1914.111602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.111602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.640468 (E_RNA) where: Base-Base interactions energy: -1333.060 where: short stacking energy: -563.538 Base-Backbone interact. energy: -3.026 local terms energy: -583.554996 where: bonds (distance) C4'-P energy: -110.768 bonds (distance) P-C4' energy: -102.381 flat angles C4'-P-C4' energy: -128.505 flat angles P-C4'-P energy: -63.363 tors. eta vs tors. theta energy: -178.539 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1869.431579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.208683 (E_RNA) where: Base-Base interactions energy: -1281.382 where: short stacking energy: -548.214 Base-Backbone interact. energy: -1.486 local terms energy: -592.340116 where: bonds (distance) C4'-P energy: -101.454 bonds (distance) P-C4' energy: -113.008 flat angles C4'-P-C4' energy: -125.263 flat angles P-C4'-P energy: -75.373 tors. eta vs tors. theta energy: -177.243 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1785.730465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.115230 (E_RNA) where: Base-Base interactions energy: -1234.225 where: short stacking energy: -507.413 Base-Backbone interact. energy: -0.999 local terms energy: -553.891251 where: bonds (distance) C4'-P energy: -99.146 bonds (distance) P-C4' energy: -104.473 flat angles C4'-P-C4' energy: -132.352 flat angles P-C4'-P energy: -80.794 tors. eta vs tors. theta energy: -137.126 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1636.612594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.612594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.822930 (E_RNA) where: Base-Base interactions energy: -1118.362 where: short stacking energy: -482.017 Base-Backbone interact. energy: -1.407 local terms energy: -520.053414 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -100.457 flat angles C4'-P-C4' energy: -96.817 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -136.758 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1590.883980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.883980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.125210 (E_RNA) where: Base-Base interactions energy: -1065.007 where: short stacking energy: -465.912 Base-Backbone interact. energy: -1.995 local terms energy: -529.123546 where: bonds (distance) C4'-P energy: -91.355 bonds (distance) P-C4' energy: -121.799 flat angles C4'-P-C4' energy: -113.602 flat angles P-C4'-P energy: -69.027 tors. eta vs tors. theta energy: -133.340 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1476.645597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.645597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.910871 (E_RNA) where: Base-Base interactions energy: -1045.987 where: short stacking energy: -431.144 Base-Backbone interact. energy: -1.715 local terms energy: -437.209494 where: bonds (distance) C4'-P energy: -80.118 bonds (distance) P-C4' energy: -93.213 flat angles C4'-P-C4' energy: -105.116 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -109.662 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2230.466625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.466625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.480279 (E_RNA) where: Base-Base interactions energy: -1558.230 where: short stacking energy: -655.662 Base-Backbone interact. energy: 0.133 local terms energy: -675.383139 where: bonds (distance) C4'-P energy: -110.182 bonds (distance) P-C4' energy: -131.501 flat angles C4'-P-C4' energy: -135.029 flat angles P-C4'-P energy: -102.777 tors. eta vs tors. theta energy: -195.894 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2217.645756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.645756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.306111 (E_RNA) where: Base-Base interactions energy: -1512.020 where: short stacking energy: -635.881 Base-Backbone interact. energy: -1.746 local terms energy: -705.540115 where: bonds (distance) C4'-P energy: -132.253 bonds (distance) P-C4' energy: -125.665 flat angles C4'-P-C4' energy: -140.706 flat angles P-C4'-P energy: -97.492 tors. eta vs tors. theta energy: -209.424 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2074.114963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.114963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.395768 (E_RNA) where: Base-Base interactions energy: -1422.130 where: short stacking energy: -579.776 Base-Backbone interact. energy: -2.633 local terms energy: -651.632481 where: bonds (distance) C4'-P energy: -112.611 bonds (distance) P-C4' energy: -123.501 flat angles C4'-P-C4' energy: -142.542 flat angles P-C4'-P energy: -85.123 tors. eta vs tors. theta energy: -187.856 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2055.044272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.044272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.033697 (E_RNA) where: Base-Base interactions energy: -1438.213 where: short stacking energy: -604.161 Base-Backbone interact. energy: -0.575 local terms energy: -626.246010 where: bonds (distance) C4'-P energy: -106.659 bonds (distance) P-C4' energy: -107.234 flat angles C4'-P-C4' energy: -139.310 flat angles P-C4'-P energy: -83.376 tors. eta vs tors. theta energy: -189.667 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1940.612023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.612023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.378535 (E_RNA) where: Base-Base interactions energy: -1310.765 where: short stacking energy: -573.475 Base-Backbone interact. energy: 0.237 local terms energy: -636.850139 where: bonds (distance) C4'-P energy: -103.001 bonds (distance) P-C4' energy: -131.982 flat angles C4'-P-C4' energy: -125.669 flat angles P-C4'-P energy: -91.853 tors. eta vs tors. theta energy: -184.345 Dist. restrs. and SS energy: 6.767 (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: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1903.651145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.651145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.838923 (E_RNA) where: Base-Base interactions energy: -1278.582 where: short stacking energy: -548.243 Base-Backbone interact. energy: -2.164 local terms energy: -625.092625 where: bonds (distance) C4'-P energy: -108.708 bonds (distance) P-C4' energy: -120.554 flat angles C4'-P-C4' energy: -134.849 flat angles P-C4'-P energy: -92.626 tors. eta vs tors. theta energy: -168.355 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1754.534515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.534515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.261401 (E_RNA) where: Base-Base interactions energy: -1180.572 where: short stacking energy: -494.840 Base-Backbone interact. energy: -3.649 local terms energy: -573.040394 where: bonds (distance) C4'-P energy: -111.110 bonds (distance) P-C4' energy: -115.112 flat angles C4'-P-C4' energy: -118.852 flat angles P-C4'-P energy: -68.096 tors. eta vs tors. theta energy: -159.870 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1651.929176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.929176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.242985 (E_RNA) where: Base-Base interactions energy: -1129.780 where: short stacking energy: -464.633 Base-Backbone interact. energy: -2.033 local terms energy: -528.429219 where: bonds (distance) C4'-P energy: -104.113 bonds (distance) P-C4' energy: -103.405 flat angles C4'-P-C4' energy: -116.763 flat angles P-C4'-P energy: -65.623 tors. eta vs tors. theta energy: -138.526 Dist. restrs. and SS energy: 8.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1588.942380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.942380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.017105 (E_RNA) where: Base-Base interactions energy: -1063.806 where: short stacking energy: -443.856 Base-Backbone interact. energy: -1.905 local terms energy: -527.306256 where: bonds (distance) C4'-P energy: -89.952 bonds (distance) P-C4' energy: -100.751 flat angles C4'-P-C4' energy: -112.570 flat angles P-C4'-P energy: -90.406 tors. eta vs tors. theta energy: -133.628 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1465.991587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.991587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.914595 (E_RNA) where: Base-Base interactions energy: -972.796 where: short stacking energy: -395.816 Base-Backbone interact. energy: 1.167 local terms energy: -498.286211 where: bonds (distance) C4'-P energy: -93.711 bonds (distance) P-C4' energy: -108.351 flat angles C4'-P-C4' energy: -111.306 flat angles P-C4'-P energy: -74.240 tors. eta vs tors. theta energy: -110.679 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: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2235.384175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.384175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.983458 (E_RNA) where: Base-Base interactions energy: -1543.508 where: short stacking energy: -632.221 Base-Backbone interact. energy: -2.706 local terms energy: -690.769606 where: bonds (distance) C4'-P energy: -114.442 bonds (distance) P-C4' energy: -135.756 flat angles C4'-P-C4' energy: -142.938 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -204.312 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2181.300400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.300400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.213319 (E_RNA) where: Base-Base interactions energy: -1507.176 where: short stacking energy: -643.171 Base-Backbone interact. energy: -1.996 local terms energy: -674.041502 where: bonds (distance) C4'-P energy: -103.884 bonds (distance) P-C4' energy: -116.990 flat angles C4'-P-C4' energy: -133.027 flat angles P-C4'-P energy: -102.823 tors. eta vs tors. theta energy: -217.318 Dist. restrs. and SS energy: 1.913 (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: 429 Temperature: 1.000000 Total energy: -2031.300952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.300952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.573181 (E_RNA) where: Base-Base interactions energy: -1416.106 where: short stacking energy: -615.023 Base-Backbone interact. energy: -1.222 local terms energy: -617.245075 where: bonds (distance) C4'-P energy: -95.314 bonds (distance) P-C4' energy: -129.951 flat angles C4'-P-C4' energy: -129.503 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -182.736 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2005.349155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.349155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.345100 (E_RNA) where: Base-Base interactions energy: -1368.041 where: short stacking energy: -549.165 Base-Backbone interact. energy: -2.738 local terms energy: -639.565793 where: bonds (distance) C4'-P energy: -111.976 bonds (distance) P-C4' energy: -124.818 flat angles C4'-P-C4' energy: -122.331 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -182.151 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: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1924.171488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.171488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.464899 (E_RNA) where: Base-Base interactions energy: -1336.634 where: short stacking energy: -536.670 Base-Backbone interact. energy: -2.240 local terms energy: -591.590939 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -115.573 flat angles C4'-P-C4' energy: -104.162 flat angles P-C4'-P energy: -90.982 tors. eta vs tors. theta energy: -171.997 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1777.980175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.980175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.761354 (E_RNA) where: Base-Base interactions energy: -1225.330 where: short stacking energy: -526.397 Base-Backbone interact. energy: -0.464 local terms energy: -554.967841 where: bonds (distance) C4'-P energy: -90.021 bonds (distance) P-C4' energy: -105.980 flat angles C4'-P-C4' energy: -119.251 flat angles P-C4'-P energy: -76.816 tors. eta vs tors. theta energy: -162.900 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1753.958635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.958635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.297092 (E_RNA) where: Base-Base interactions energy: -1187.766 where: short stacking energy: -493.936 Base-Backbone interact. energy: -1.406 local terms energy: -568.125403 where: bonds (distance) C4'-P energy: -106.327 bonds (distance) P-C4' energy: -111.627 flat angles C4'-P-C4' energy: -128.462 flat angles P-C4'-P energy: -71.404 tors. eta vs tors. theta energy: -150.306 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1643.909750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.909750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.986960 (E_RNA) where: Base-Base interactions energy: -1113.995 where: short stacking energy: -468.296 Base-Backbone interact. energy: -1.448 local terms energy: -533.543741 where: bonds (distance) C4'-P energy: -114.894 bonds (distance) P-C4' energy: -91.245 flat angles C4'-P-C4' energy: -116.366 flat angles P-C4'-P energy: -70.938 tors. eta vs tors. theta energy: -140.100 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1608.093608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.093608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.695639 (E_RNA) where: Base-Base interactions energy: -1113.705 where: short stacking energy: -457.659 Base-Backbone interact. energy: -0.501 local terms energy: -495.489685 where: bonds (distance) C4'-P energy: -84.144 bonds (distance) P-C4' energy: -85.127 flat angles C4'-P-C4' energy: -101.263 flat angles P-C4'-P energy: -88.298 tors. eta vs tors. theta energy: -136.657 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1497.754488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.754488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.677832 (E_RNA) where: Base-Base interactions energy: -1040.310 where: short stacking energy: -422.743 Base-Backbone interact. energy: -1.313 local terms energy: -462.054570 where: bonds (distance) C4'-P energy: -85.221 bonds (distance) P-C4' energy: -93.961 flat angles C4'-P-C4' energy: -101.177 flat angles P-C4'-P energy: -66.784 tors. eta vs tors. theta energy: -114.911 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2231.219576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.219576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.349523 (E_RNA) where: Base-Base interactions energy: -1549.076 where: short stacking energy: -629.821 Base-Backbone interact. energy: -2.348 local terms energy: -681.924878 where: bonds (distance) C4'-P energy: -110.128 bonds (distance) P-C4' energy: -121.001 flat angles C4'-P-C4' energy: -150.900 flat angles P-C4'-P energy: -106.447 tors. eta vs tors. theta energy: -193.448 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: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2198.827097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.827097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.176924 (E_RNA) where: Base-Base interactions energy: -1485.744 where: short stacking energy: -627.804 Base-Backbone interact. energy: -0.047 local terms energy: -715.385949 where: bonds (distance) C4'-P energy: -128.085 bonds (distance) P-C4' energy: -134.805 flat angles C4'-P-C4' energy: -151.232 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -202.199 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: 430 Temperature: 1.000000 Total energy: -2082.341861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.341861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.855975 (E_RNA) where: Base-Base interactions energy: -1432.236 where: short stacking energy: -600.614 Base-Backbone interact. energy: -1.000 local terms energy: -650.620124 where: bonds (distance) C4'-P energy: -104.023 bonds (distance) P-C4' energy: -121.867 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -94.906 tors. eta vs tors. theta energy: -183.972 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2038.749003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.749003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.437682 (E_RNA) where: Base-Base interactions energy: -1407.769 where: short stacking energy: -591.114 Base-Backbone interact. energy: -1.998 local terms energy: -635.670296 where: bonds (distance) C4'-P energy: -101.639 bonds (distance) P-C4' energy: -124.967 flat angles C4'-P-C4' energy: -135.775 flat angles P-C4'-P energy: -94.167 tors. eta vs tors. theta energy: -179.123 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1899.175912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.175912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.653268 (E_RNA) where: Base-Base interactions energy: -1299.242 where: short stacking energy: -536.032 Base-Backbone interact. energy: -1.279 local terms energy: -605.132412 where: bonds (distance) C4'-P energy: -113.391 bonds (distance) P-C4' energy: -114.596 flat angles C4'-P-C4' energy: -114.215 flat angles P-C4'-P energy: -85.708 tors. eta vs tors. theta energy: -177.223 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: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1816.529788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.529788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.199898 (E_RNA) where: Base-Base interactions energy: -1237.599 where: short stacking energy: -527.133 Base-Backbone interact. energy: -2.114 local terms energy: -579.487160 where: bonds (distance) C4'-P energy: -104.223 bonds (distance) P-C4' energy: -115.796 flat angles C4'-P-C4' energy: -114.072 flat angles P-C4'-P energy: -85.675 tors. eta vs tors. theta energy: -159.721 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1787.794120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.794120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.601590 (E_RNA) where: Base-Base interactions energy: -1267.778 where: short stacking energy: -517.036 Base-Backbone interact. energy: 2.525 local terms energy: -526.348876 where: bonds (distance) C4'-P energy: -90.011 bonds (distance) P-C4' energy: -102.532 flat angles C4'-P-C4' energy: -127.013 flat angles P-C4'-P energy: -59.606 tors. eta vs tors. theta energy: -147.187 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1661.033562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.033562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.286439 (E_RNA) where: Base-Base interactions energy: -1143.969 where: short stacking energy: -470.233 Base-Backbone interact. energy: 0.982 local terms energy: -522.299948 where: bonds (distance) C4'-P energy: -98.730 bonds (distance) P-C4' energy: -96.125 flat angles C4'-P-C4' energy: -111.847 flat angles P-C4'-P energy: -78.341 tors. eta vs tors. theta energy: -137.258 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: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1549.438982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.438982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.187090 (E_RNA) where: Base-Base interactions energy: -1053.838 where: short stacking energy: -424.555 Base-Backbone interact. energy: -1.136 local terms energy: -498.213856 where: bonds (distance) C4'-P energy: -87.357 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -105.745 flat angles P-C4'-P energy: -76.555 tors. eta vs tors. theta energy: -116.238 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: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1523.959739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.959739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.617266 (E_RNA) where: Base-Base interactions energy: -1047.104 where: short stacking energy: -421.120 Base-Backbone interact. energy: -0.930 local terms energy: -483.582510 where: bonds (distance) C4'-P energy: -93.857 bonds (distance) P-C4' energy: -87.696 flat angles C4'-P-C4' energy: -106.484 flat angles P-C4'-P energy: -66.820 tors. eta vs tors. theta energy: -128.724 Dist. restrs. and SS energy: 7.658 (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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2236.956421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.956421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.656176 (E_RNA) where: Base-Base interactions energy: -1556.630 where: short stacking energy: -641.653 Base-Backbone interact. energy: -0.728 local terms energy: -682.298001 where: bonds (distance) C4'-P energy: -114.281 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -142.938 flat angles P-C4'-P energy: -104.579 tors. eta vs tors. theta energy: -200.122 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: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2181.515358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.515358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.173208 (E_RNA) where: Base-Base interactions energy: -1495.046 where: short stacking energy: -642.477 Base-Backbone interact. energy: -3.426 local terms energy: -684.701272 where: bonds (distance) C4'-P energy: -106.582 bonds (distance) P-C4' energy: -136.186 flat angles C4'-P-C4' energy: -135.570 flat angles P-C4'-P energy: -92.151 tors. eta vs tors. theta energy: -214.212 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2049.942087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.942087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.636624 (E_RNA) where: Base-Base interactions energy: -1441.571 where: short stacking energy: -583.269 Base-Backbone interact. energy: -2.386 local terms energy: -608.679561 where: bonds (distance) C4'-P energy: -100.045 bonds (distance) P-C4' energy: -104.863 flat angles C4'-P-C4' energy: -128.131 flat angles P-C4'-P energy: -86.828 tors. eta vs tors. theta energy: -188.813 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2029.316875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.316875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.254444 (E_RNA) where: Base-Base interactions energy: -1414.838 where: short stacking energy: -594.830 Base-Backbone interact. energy: -1.693 local terms energy: -618.723069 where: bonds (distance) C4'-P energy: -116.581 bonds (distance) P-C4' energy: -110.201 flat angles C4'-P-C4' energy: -122.023 flat angles P-C4'-P energy: -85.653 tors. eta vs tors. theta energy: -184.264 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1923.040155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.040155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.566042 (E_RNA) where: Base-Base interactions energy: -1316.546 where: short stacking energy: -550.892 Base-Backbone interact. energy: -1.286 local terms energy: -610.734257 where: bonds (distance) C4'-P energy: -115.831 bonds (distance) P-C4' energy: -115.024 flat angles C4'-P-C4' energy: -126.870 flat angles P-C4'-P energy: -73.111 tors. eta vs tors. theta energy: -179.898 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: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1829.330442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.976874 (E_RNA) where: Base-Base interactions energy: -1272.215 where: short stacking energy: -547.829 Base-Backbone interact. energy: 2.954 local terms energy: -564.715083 where: bonds (distance) C4'-P energy: -107.253 bonds (distance) P-C4' energy: -105.244 flat angles C4'-P-C4' energy: -124.401 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -161.176 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1752.136436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.136436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.813621 (E_RNA) where: Base-Base interactions energy: -1206.286 where: short stacking energy: -479.243 Base-Backbone interact. energy: -1.745 local terms energy: -549.782269 where: bonds (distance) C4'-P energy: -105.155 bonds (distance) P-C4' energy: -120.638 flat angles C4'-P-C4' energy: -113.858 flat angles P-C4'-P energy: -58.595 tors. eta vs tors. theta energy: -151.537 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: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1717.690740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.690740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.625558 (E_RNA) where: Base-Base interactions energy: -1174.337 where: short stacking energy: -477.528 Base-Backbone interact. energy: -3.105 local terms energy: -544.183054 where: bonds (distance) C4'-P energy: -101.316 bonds (distance) P-C4' energy: -112.823 flat angles C4'-P-C4' energy: -110.328 flat angles P-C4'-P energy: -70.553 tors. eta vs tors. theta energy: -149.162 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1572.459547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.459547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.794800 (E_RNA) where: Base-Base interactions energy: -1062.938 where: short stacking energy: -436.276 Base-Backbone interact. energy: 0.733 local terms energy: -515.589741 where: bonds (distance) C4'-P energy: -87.985 bonds (distance) P-C4' energy: -93.395 flat angles C4'-P-C4' energy: -116.270 flat angles P-C4'-P energy: -96.914 tors. eta vs tors. theta energy: -121.026 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1505.247847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.247847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.936516 (E_RNA) where: Base-Base interactions energy: -1033.090 where: short stacking energy: -407.721 Base-Backbone interact. energy: 2.094 local terms energy: -484.940525 where: bonds (distance) C4'-P energy: -89.375 bonds (distance) P-C4' energy: -106.723 flat angles C4'-P-C4' energy: -108.407 flat angles P-C4'-P energy: -72.990 tors. eta vs tors. theta energy: -107.446 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2206.962983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.962983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.986141 (E_RNA) where: Base-Base interactions energy: -1528.053 where: short stacking energy: -619.755 Base-Backbone interact. energy: -2.478 local terms energy: -678.455461 where: bonds (distance) C4'-P energy: -122.481 bonds (distance) P-C4' energy: -121.886 flat angles C4'-P-C4' energy: -140.767 flat angles P-C4'-P energy: -94.039 tors. eta vs tors. theta energy: -199.283 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2196.834403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.834403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.127704 (E_RNA) where: Base-Base interactions energy: -1508.620 where: short stacking energy: -642.213 Base-Backbone interact. energy: -0.954 local terms energy: -689.553794 where: bonds (distance) C4'-P energy: -124.881 bonds (distance) P-C4' energy: -122.490 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -91.079 tors. eta vs tors. theta energy: -210.849 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2050.470063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.470063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.252363 (E_RNA) where: Base-Base interactions energy: -1413.986 where: short stacking energy: -605.418 Base-Backbone interact. energy: -0.992 local terms energy: -638.274232 where: bonds (distance) C4'-P energy: -109.844 bonds (distance) P-C4' energy: -111.301 flat angles C4'-P-C4' energy: -131.335 flat angles P-C4'-P energy: -89.772 tors. eta vs tors. theta energy: -196.022 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2022.777165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.777165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.379605 (E_RNA) where: Base-Base interactions energy: -1411.116 where: short stacking energy: -578.626 Base-Backbone interact. energy: 1.234 local terms energy: -615.497775 where: bonds (distance) C4'-P energy: -113.560 bonds (distance) P-C4' energy: -113.578 flat angles C4'-P-C4' energy: -132.437 flat angles P-C4'-P energy: -85.846 tors. eta vs tors. theta energy: -170.076 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1936.332812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.332812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.563660 (E_RNA) where: Base-Base interactions energy: -1345.651 where: short stacking energy: -581.178 Base-Backbone interact. energy: 1.173 local terms energy: -599.085353 where: bonds (distance) C4'-P energy: -111.398 bonds (distance) P-C4' energy: -107.807 flat angles C4'-P-C4' energy: -126.826 flat angles P-C4'-P energy: -84.779 tors. eta vs tors. theta energy: -168.275 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1819.025247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.025247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.567330 (E_RNA) where: Base-Base interactions energy: -1255.004 where: short stacking energy: -523.739 Base-Backbone interact. energy: -1.345 local terms energy: -565.218555 where: bonds (distance) C4'-P energy: -101.646 bonds (distance) P-C4' energy: -95.950 flat angles C4'-P-C4' energy: -131.995 flat angles P-C4'-P energy: -69.601 tors. eta vs tors. theta energy: -166.028 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1743.244928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.244928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.708843 (E_RNA) where: Base-Base interactions energy: -1195.837 where: short stacking energy: -497.934 Base-Backbone interact. energy: -2.453 local terms energy: -547.418691 where: bonds (distance) C4'-P energy: -104.454 bonds (distance) P-C4' energy: -107.533 flat angles C4'-P-C4' energy: -121.478 flat angles P-C4'-P energy: -66.968 tors. eta vs tors. theta energy: -146.986 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: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1710.871971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.871971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.454354 (E_RNA) where: Base-Base interactions energy: -1194.357 where: short stacking energy: -498.299 Base-Backbone interact. energy: -2.429 local terms energy: -520.669226 where: bonds (distance) C4'-P energy: -80.363 bonds (distance) P-C4' energy: -84.014 flat angles C4'-P-C4' energy: -121.951 flat angles P-C4'-P energy: -78.089 tors. eta vs tors. theta energy: -156.253 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1557.708477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.708477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.439579 (E_RNA) where: Base-Base interactions energy: -1058.017 where: short stacking energy: -448.782 Base-Backbone interact. energy: -2.011 local terms energy: -506.411083 where: bonds (distance) C4'-P energy: -105.076 bonds (distance) P-C4' energy: -88.017 flat angles C4'-P-C4' energy: -108.710 flat angles P-C4'-P energy: -86.203 tors. eta vs tors. theta energy: -118.406 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1512.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.075057 (E_RNA) where: Base-Base interactions energy: -1056.398 where: short stacking energy: -423.039 Base-Backbone interact. energy: 4.711 local terms energy: -467.388243 where: bonds (distance) C4'-P energy: -69.758 bonds (distance) P-C4' energy: -91.593 flat angles C4'-P-C4' energy: -105.924 flat angles P-C4'-P energy: -66.241 tors. eta vs tors. theta energy: -133.872 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2239.438676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.438676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.495080 (E_RNA) where: Base-Base interactions energy: -1537.158 where: short stacking energy: -632.128 Base-Backbone interact. energy: 4.396 local terms energy: -708.733196 where: bonds (distance) C4'-P energy: -129.129 bonds (distance) P-C4' energy: -125.245 flat angles C4'-P-C4' energy: -149.310 flat angles P-C4'-P energy: -97.172 tors. eta vs tors. theta energy: -207.877 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2199.360076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.360076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.676481 (E_RNA) where: Base-Base interactions energy: -1514.946 where: short stacking energy: -650.402 Base-Backbone interact. energy: 0.508 local terms energy: -687.237773 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -119.249 flat angles C4'-P-C4' energy: -152.687 flat angles P-C4'-P energy: -96.521 tors. eta vs tors. theta energy: -211.690 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2061.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.058301 (E_RNA) where: Base-Base interactions energy: -1403.920 where: short stacking energy: -569.929 Base-Backbone interact. energy: -3.117 local terms energy: -658.020512 where: bonds (distance) C4'-P energy: -135.015 bonds (distance) P-C4' energy: -109.827 flat angles C4'-P-C4' energy: -143.125 flat angles P-C4'-P energy: -82.369 tors. eta vs tors. theta energy: -187.684 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: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1987.731000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.731000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.953340 (E_RNA) where: Base-Base interactions energy: -1339.777 where: short stacking energy: -565.547 Base-Backbone interact. energy: -1.952 local terms energy: -648.224548 where: bonds (distance) C4'-P energy: -113.322 bonds (distance) P-C4' energy: -129.617 flat angles C4'-P-C4' energy: -130.218 flat angles P-C4'-P energy: -88.658 tors. eta vs tors. theta energy: -186.409 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1930.825858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.825858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.536737 (E_RNA) where: Base-Base interactions energy: -1336.346 where: short stacking energy: -571.240 Base-Backbone interact. energy: -1.600 local terms energy: -599.590741 where: bonds (distance) C4'-P energy: -112.645 bonds (distance) P-C4' energy: -110.045 flat angles C4'-P-C4' energy: -122.276 flat angles P-C4'-P energy: -85.540 tors. eta vs tors. theta energy: -169.084 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: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1819.905810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.905810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.011982 (E_RNA) where: Base-Base interactions energy: -1222.115 where: short stacking energy: -534.449 Base-Backbone interact. energy: -2.862 local terms energy: -600.034384 where: bonds (distance) C4'-P energy: -115.101 bonds (distance) P-C4' energy: -110.329 flat angles C4'-P-C4' energy: -134.062 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -161.315 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: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1778.370462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.370462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.971801 (E_RNA) where: Base-Base interactions energy: -1218.271 where: short stacking energy: -490.113 Base-Backbone interact. energy: -2.099 local terms energy: -561.602652 where: bonds (distance) C4'-P energy: -107.099 bonds (distance) P-C4' energy: -110.395 flat angles C4'-P-C4' energy: -115.632 flat angles P-C4'-P energy: -77.713 tors. eta vs tors. theta energy: -150.762 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: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1658.518639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.518639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.440574 (E_RNA) where: Base-Base interactions energy: -1149.576 where: short stacking energy: -453.465 Base-Backbone interact. energy: 0.642 local terms energy: -512.507376 where: bonds (distance) C4'-P energy: -90.724 bonds (distance) P-C4' energy: -102.469 flat angles C4'-P-C4' energy: -117.381 flat angles P-C4'-P energy: -75.329 tors. eta vs tors. theta energy: -126.605 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: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1535.930085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.930085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.666226 (E_RNA) where: Base-Base interactions energy: -1015.994 where: short stacking energy: -428.618 Base-Backbone interact. energy: -2.091 local terms energy: -524.580325 where: bonds (distance) C4'-P energy: -108.761 bonds (distance) P-C4' energy: -91.841 flat angles C4'-P-C4' energy: -118.505 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -128.470 Dist. restrs. and SS energy: 6.736 (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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1471.588213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.588213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.161606 (E_RNA) where: Base-Base interactions energy: -1000.110 where: short stacking energy: -407.440 Base-Backbone interact. energy: -0.827 local terms energy: -474.224787 where: bonds (distance) C4'-P energy: -100.331 bonds (distance) P-C4' energy: -104.332 flat angles C4'-P-C4' energy: -96.114 flat angles P-C4'-P energy: -62.599 tors. eta vs tors. theta energy: -110.849 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2250.642264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.642264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.943436 (E_RNA) where: Base-Base interactions energy: -1575.165 where: short stacking energy: -647.623 Base-Backbone interact. energy: 2.913 local terms energy: -681.691637 where: bonds (distance) C4'-P energy: -107.025 bonds (distance) P-C4' energy: -129.733 flat angles C4'-P-C4' energy: -147.389 flat angles P-C4'-P energy: -93.899 tors. eta vs tors. theta energy: -203.645 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: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2180.966247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.966247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.746609 (E_RNA) where: Base-Base interactions energy: -1490.000 where: short stacking energy: -632.105 Base-Backbone interact. energy: -0.793 local terms energy: -692.953338 where: bonds (distance) C4'-P energy: -124.671 bonds (distance) P-C4' energy: -135.439 flat angles C4'-P-C4' energy: -129.358 flat angles P-C4'-P energy: -93.287 tors. eta vs tors. theta energy: -210.199 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2098.603468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.603468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.800639 (E_RNA) where: Base-Base interactions energy: -1463.199 where: short stacking energy: -603.880 Base-Backbone interact. energy: -3.012 local terms energy: -637.589773 where: bonds (distance) C4'-P energy: -119.301 bonds (distance) P-C4' energy: -116.465 flat angles C4'-P-C4' energy: -120.695 flat angles P-C4'-P energy: -96.260 tors. eta vs tors. theta energy: -184.868 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1981.089555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.089555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.603782 (E_RNA) where: Base-Base interactions energy: -1362.394 where: short stacking energy: -599.054 Base-Backbone interact. energy: -0.053 local terms energy: -620.157024 where: bonds (distance) C4'-P energy: -115.894 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -137.766 flat angles P-C4'-P energy: -85.152 tors. eta vs tors. theta energy: -174.727 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1924.323972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.323972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.661558 (E_RNA) where: Base-Base interactions energy: -1336.512 where: short stacking energy: -546.042 Base-Backbone interact. energy: 1.748 local terms energy: -595.898238 where: bonds (distance) C4'-P energy: -105.048 bonds (distance) P-C4' energy: -119.034 flat angles C4'-P-C4' energy: -124.811 flat angles P-C4'-P energy: -80.958 tors. eta vs tors. theta energy: -166.047 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1854.548952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.548952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.198934 (E_RNA) where: Base-Base interactions energy: -1273.247 where: short stacking energy: -530.278 Base-Backbone interact. energy: 1.322 local terms energy: -585.273485 where: bonds (distance) C4'-P energy: -110.869 bonds (distance) P-C4' energy: -97.227 flat angles C4'-P-C4' energy: -130.557 flat angles P-C4'-P energy: -75.015 tors. eta vs tors. theta energy: -171.605 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1718.894435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.894435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.931670 (E_RNA) where: Base-Base interactions energy: -1202.921 where: short stacking energy: -504.700 Base-Backbone interact. energy: -0.688 local terms energy: -520.323068 where: bonds (distance) C4'-P energy: -97.972 bonds (distance) P-C4' energy: -91.324 flat angles C4'-P-C4' energy: -118.661 flat angles P-C4'-P energy: -55.806 tors. eta vs tors. theta energy: -156.560 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1642.853541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.853541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.560936 (E_RNA) where: Base-Base interactions energy: -1126.256 where: short stacking energy: -464.923 Base-Backbone interact. energy: -4.604 local terms energy: -519.700666 where: bonds (distance) C4'-P energy: -100.579 bonds (distance) P-C4' energy: -92.911 flat angles C4'-P-C4' energy: -120.567 flat angles P-C4'-P energy: -66.203 tors. eta vs tors. theta energy: -139.441 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1581.602078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.602078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.337896 (E_RNA) where: Base-Base interactions energy: -1069.884 where: short stacking energy: -441.946 Base-Backbone interact. energy: 1.671 local terms energy: -521.124039 where: bonds (distance) C4'-P energy: -97.611 bonds (distance) P-C4' energy: -105.239 flat angles C4'-P-C4' energy: -118.042 flat angles P-C4'-P energy: -74.003 tors. eta vs tors. theta energy: -126.229 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1519.036362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.036362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.708102 (E_RNA) where: Base-Base interactions energy: -1031.848 where: short stacking energy: -430.222 Base-Backbone interact. energy: 0.139 local terms energy: -495.998863 where: bonds (distance) C4'-P energy: -94.211 bonds (distance) P-C4' energy: -92.383 flat angles C4'-P-C4' energy: -120.708 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -124.851 Dist. restrs. and SS energy: 8.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2234.589978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.589978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.232925 (E_RNA) where: Base-Base interactions energy: -1553.212 where: short stacking energy: -634.649 Base-Backbone interact. energy: 2.549 local terms energy: -686.570185 where: bonds (distance) C4'-P energy: -119.811 bonds (distance) P-C4' energy: -129.476 flat angles C4'-P-C4' energy: -136.319 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -203.503 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2189.173152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.173152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.278123 (E_RNA) where: Base-Base interactions energy: -1502.764 where: short stacking energy: -645.813 Base-Backbone interact. energy: -0.465 local terms energy: -688.049605 where: bonds (distance) C4'-P energy: -112.052 bonds (distance) P-C4' energy: -129.175 flat angles C4'-P-C4' energy: -143.002 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -207.272 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2046.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.374470 (E_RNA) where: Base-Base interactions energy: -1432.937 where: short stacking energy: -600.706 Base-Backbone interact. energy: -2.614 local terms energy: -614.824273 where: bonds (distance) C4'-P energy: -97.388 bonds (distance) P-C4' energy: -110.452 flat angles C4'-P-C4' energy: -122.957 flat angles P-C4'-P energy: -91.685 tors. eta vs tors. theta energy: -192.344 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2012.891129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.891129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.875162 (E_RNA) where: Base-Base interactions energy: -1383.726 where: short stacking energy: -570.495 Base-Backbone interact. energy: -4.123 local terms energy: -627.026506 where: bonds (distance) C4'-P energy: -127.643 bonds (distance) P-C4' energy: -113.039 flat angles C4'-P-C4' energy: -130.308 flat angles P-C4'-P energy: -81.681 tors. eta vs tors. theta energy: -174.355 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1926.638661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.638661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.933759 (E_RNA) where: Base-Base interactions energy: -1326.606 where: short stacking energy: -531.952 Base-Backbone interact. energy: -0.957 local terms energy: -604.370832 where: bonds (distance) C4'-P energy: -108.689 bonds (distance) P-C4' energy: -104.448 flat angles C4'-P-C4' energy: -133.568 flat angles P-C4'-P energy: -83.104 tors. eta vs tors. theta energy: -174.562 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1877.452377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.452377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.387989 (E_RNA) where: Base-Base interactions energy: -1296.593 where: short stacking energy: -557.914 Base-Backbone interact. energy: -2.638 local terms energy: -582.156891 where: bonds (distance) C4'-P energy: -108.472 bonds (distance) P-C4' energy: -111.103 flat angles C4'-P-C4' energy: -117.929 flat angles P-C4'-P energy: -74.346 tors. eta vs tors. theta energy: -170.306 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1696.664896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.664896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.505288 (E_RNA) where: Base-Base interactions energy: -1157.382 where: short stacking energy: -468.968 Base-Backbone interact. energy: -4.416 local terms energy: -540.707498 where: bonds (distance) C4'-P energy: -109.275 bonds (distance) P-C4' energy: -107.185 flat angles C4'-P-C4' energy: -109.725 flat angles P-C4'-P energy: -72.849 tors. eta vs tors. theta energy: -141.673 Dist. restrs. and SS energy: 5.840 (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: 435 Temperature: 1.250000 Total energy: -1595.264609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.264609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.187871 (E_RNA) where: Base-Base interactions energy: -1077.048 where: short stacking energy: -467.054 Base-Backbone interact. energy: 1.942 local terms energy: -537.081194 where: bonds (distance) C4'-P energy: -89.788 bonds (distance) P-C4' energy: -108.600 flat angles C4'-P-C4' energy: -127.161 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -145.675 Dist. restrs. and SS energy: 16.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1577.981199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.981199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.299253 (E_RNA) where: Base-Base interactions energy: -1068.736 where: short stacking energy: -432.983 Base-Backbone interact. energy: 2.431 local terms energy: -513.993874 where: bonds (distance) C4'-P energy: -103.428 bonds (distance) P-C4' energy: -105.568 flat angles C4'-P-C4' energy: -120.855 flat angles P-C4'-P energy: -65.461 tors. eta vs tors. theta energy: -118.682 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: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1427.100507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.100507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.662576 (E_RNA) where: Base-Base interactions energy: -977.725 where: short stacking energy: -394.279 Base-Backbone interact. energy: -4.143 local terms energy: -453.795016 where: bonds (distance) C4'-P energy: -81.759 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -108.494 flat angles P-C4'-P energy: -68.362 tors. eta vs tors. theta energy: -100.597 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2251.329796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.329796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.683786 (E_RNA) where: Base-Base interactions energy: -1558.192 where: short stacking energy: -658.076 Base-Backbone interact. energy: -2.718 local terms energy: -691.773617 where: bonds (distance) C4'-P energy: -117.144 bonds (distance) P-C4' energy: -118.129 flat angles C4'-P-C4' energy: -141.063 flat angles P-C4'-P energy: -98.366 tors. eta vs tors. theta energy: -217.072 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: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2174.376853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.376853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.971706 (E_RNA) where: Base-Base interactions energy: -1515.559 where: short stacking energy: -633.572 Base-Backbone interact. energy: -2.547 local terms energy: -657.865875 where: bonds (distance) C4'-P energy: -112.734 bonds (distance) P-C4' energy: -119.121 flat angles C4'-P-C4' energy: -135.325 flat angles P-C4'-P energy: -87.517 tors. eta vs tors. theta energy: -203.169 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2086.472696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.472696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.693842 (E_RNA) where: Base-Base interactions energy: -1421.687 where: short stacking energy: -587.376 Base-Backbone interact. energy: -0.319 local terms energy: -666.687019 where: bonds (distance) C4'-P energy: -115.226 bonds (distance) P-C4' energy: -140.194 flat angles C4'-P-C4' energy: -132.154 flat angles P-C4'-P energy: -91.061 tors. eta vs tors. theta energy: -188.051 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1995.199213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.199213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.412951 (E_RNA) where: Base-Base interactions energy: -1384.789 where: short stacking energy: -566.987 Base-Backbone interact. energy: -3.860 local terms energy: -610.763891 where: bonds (distance) C4'-P energy: -108.723 bonds (distance) P-C4' energy: -115.718 flat angles C4'-P-C4' energy: -134.392 flat angles P-C4'-P energy: -81.808 tors. eta vs tors. theta energy: -170.124 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1941.010975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.010975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.423204 (E_RNA) where: Base-Base interactions energy: -1355.043 where: short stacking energy: -578.701 Base-Backbone interact. energy: -0.769 local terms energy: -589.610695 where: bonds (distance) C4'-P energy: -95.559 bonds (distance) P-C4' energy: -108.325 flat angles C4'-P-C4' energy: -136.459 flat angles P-C4'-P energy: -66.588 tors. eta vs tors. theta energy: -182.680 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: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1846.648265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.648265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.448024 (E_RNA) where: Base-Base interactions energy: -1280.071 where: short stacking energy: -511.266 Base-Backbone interact. energy: -3.038 local terms energy: -570.339166 where: bonds (distance) C4'-P energy: -110.457 bonds (distance) P-C4' energy: -97.909 flat angles C4'-P-C4' energy: -122.884 flat angles P-C4'-P energy: -69.015 tors. eta vs tors. theta energy: -170.075 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1716.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.859257 (E_RNA) where: Base-Base interactions energy: -1187.920 where: short stacking energy: -513.113 Base-Backbone interact. energy: 1.614 local terms energy: -531.553030 where: bonds (distance) C4'-P energy: -107.894 bonds (distance) P-C4' energy: -94.967 flat angles C4'-P-C4' energy: -113.185 flat angles P-C4'-P energy: -75.223 tors. eta vs tors. theta energy: -140.285 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1633.764417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.764417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.836580 (E_RNA) where: Base-Base interactions energy: -1120.553 where: short stacking energy: -477.990 Base-Backbone interact. energy: -1.442 local terms energy: -521.841753 where: bonds (distance) C4'-P energy: -98.350 bonds (distance) P-C4' energy: -93.047 flat angles C4'-P-C4' energy: -110.827 flat angles P-C4'-P energy: -72.986 tors. eta vs tors. theta energy: -146.633 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1635.177524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.177524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.561737 (E_RNA) where: Base-Base interactions energy: -1123.269 where: short stacking energy: -441.821 Base-Backbone interact. energy: 2.501 local terms energy: -517.793175 where: bonds (distance) C4'-P energy: -91.243 bonds (distance) P-C4' energy: -109.893 flat angles C4'-P-C4' energy: -112.710 flat angles P-C4'-P energy: -82.066 tors. eta vs tors. theta energy: -121.881 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1522.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.541847 (E_RNA) where: Base-Base interactions energy: -1022.383 where: short stacking energy: -414.867 Base-Backbone interact. energy: -2.277 local terms energy: -505.881952 where: bonds (distance) C4'-P energy: -103.246 bonds (distance) P-C4' energy: -92.975 flat angles C4'-P-C4' energy: -104.472 flat angles P-C4'-P energy: -71.298 tors. eta vs tors. theta energy: -133.891 Dist. restrs. and SS energy: 7.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2263.995004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.995004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.412864 (E_RNA) where: Base-Base interactions energy: -1575.274 where: short stacking energy: -656.527 Base-Backbone interact. energy: -2.225 local terms energy: -689.913962 where: bonds (distance) C4'-P energy: -124.968 bonds (distance) P-C4' energy: -122.332 flat angles C4'-P-C4' energy: -135.943 flat angles P-C4'-P energy: -97.677 tors. eta vs tors. theta energy: -208.994 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: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2157.733278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.733278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.141577 (E_RNA) where: Base-Base interactions energy: -1466.165 where: short stacking energy: -638.015 Base-Backbone interact. energy: -2.417 local terms energy: -691.559545 where: bonds (distance) C4'-P energy: -123.157 bonds (distance) P-C4' energy: -121.109 flat angles C4'-P-C4' energy: -138.885 flat angles P-C4'-P energy: -102.056 tors. eta vs tors. theta energy: -206.352 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2086.960928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.960928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.463536 (E_RNA) where: Base-Base interactions energy: -1453.997 where: short stacking energy: -589.927 Base-Backbone interact. energy: -3.015 local terms energy: -632.451554 where: bonds (distance) C4'-P energy: -120.436 bonds (distance) P-C4' energy: -109.043 flat angles C4'-P-C4' energy: -133.662 flat angles P-C4'-P energy: -96.432 tors. eta vs tors. theta energy: -172.878 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: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2019.465893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.465893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.145171 (E_RNA) where: Base-Base interactions energy: -1405.642 where: short stacking energy: -554.263 Base-Backbone interact. energy: -1.720 local terms energy: -615.782995 where: bonds (distance) C4'-P energy: -106.583 bonds (distance) P-C4' energy: -108.017 flat angles C4'-P-C4' energy: -129.398 flat angles P-C4'-P energy: -87.999 tors. eta vs tors. theta energy: -183.786 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: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1969.783444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.783444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.069666 (E_RNA) where: Base-Base interactions energy: -1369.636 where: short stacking energy: -580.209 Base-Backbone interact. energy: 0.076 local terms energy: -602.509591 where: bonds (distance) C4'-P energy: -96.945 bonds (distance) P-C4' energy: -110.253 flat angles C4'-P-C4' energy: -139.551 flat angles P-C4'-P energy: -87.340 tors. eta vs tors. theta energy: -168.420 Dist. restrs. and SS energy: 2.286 (S_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: 437 Temperature: 1.150000 Total energy: -1873.538929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.538929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.709027 (E_RNA) where: Base-Base interactions energy: -1302.706 where: short stacking energy: -527.512 Base-Backbone interact. energy: 3.490 local terms energy: -578.493812 where: bonds (distance) C4'-P energy: -102.484 bonds (distance) P-C4' energy: -112.683 flat angles C4'-P-C4' energy: -121.366 flat angles P-C4'-P energy: -77.341 tors. eta vs tors. theta energy: -164.620 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1696.316215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.316215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.446885 (E_RNA) where: Base-Base interactions energy: -1142.646 where: short stacking energy: -487.203 Base-Backbone interact. energy: -2.796 local terms energy: -557.005189 where: bonds (distance) C4'-P energy: -104.190 bonds (distance) P-C4' energy: -107.245 flat angles C4'-P-C4' energy: -120.902 flat angles P-C4'-P energy: -80.078 tors. eta vs tors. theta energy: -144.590 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1607.364832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.364832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.261449 (E_RNA) where: Base-Base interactions energy: -1078.102 where: short stacking energy: -452.172 Base-Backbone interact. energy: -1.734 local terms energy: -534.426011 where: bonds (distance) C4'-P energy: -98.355 bonds (distance) P-C4' energy: -104.313 flat angles C4'-P-C4' energy: -130.185 flat angles P-C4'-P energy: -71.070 tors. eta vs tors. theta energy: -130.503 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: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1611.217013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.217013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.449517 (E_RNA) where: Base-Base interactions energy: -1128.882 where: short stacking energy: -460.841 Base-Backbone interact. energy: 0.087 local terms energy: -484.654432 where: bonds (distance) C4'-P energy: -90.106 bonds (distance) P-C4' energy: -87.688 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -79.700 tors. eta vs tors. theta energy: -130.901 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1534.758768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.758768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.725770 (E_RNA) where: Base-Base interactions energy: -1037.968 where: short stacking energy: -425.946 Base-Backbone interact. energy: 3.507 local terms energy: -506.264621 where: bonds (distance) C4'-P energy: -88.167 bonds (distance) P-C4' energy: -96.174 flat angles C4'-P-C4' energy: -108.900 flat angles P-C4'-P energy: -89.801 tors. eta vs tors. theta energy: -123.222 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2240.590914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.590914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.351968 (E_RNA) where: Base-Base interactions energy: -1553.573 where: short stacking energy: -643.459 Base-Backbone interact. energy: 0.174 local terms energy: -690.953610 where: bonds (distance) C4'-P energy: -109.825 bonds (distance) P-C4' energy: -126.812 flat angles C4'-P-C4' energy: -148.864 flat angles P-C4'-P energy: -103.429 tors. eta vs tors. theta energy: -202.025 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2160.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.849052 (E_RNA) where: Base-Base interactions energy: -1487.192 where: short stacking energy: -637.570 Base-Backbone interact. energy: -2.081 local terms energy: -674.575657 where: bonds (distance) C4'-P energy: -118.153 bonds (distance) P-C4' energy: -122.894 flat angles C4'-P-C4' energy: -141.675 flat angles P-C4'-P energy: -89.187 tors. eta vs tors. theta energy: -202.667 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: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2090.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.950448 (E_RNA) where: Base-Base interactions energy: -1482.426 where: short stacking energy: -595.191 Base-Backbone interact. energy: 3.151 local terms energy: -613.675251 where: bonds (distance) C4'-P energy: -118.073 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -121.165 flat angles P-C4'-P energy: -81.922 tors. eta vs tors. theta energy: -180.889 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2011.270581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.270581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.673608 (E_RNA) where: Base-Base interactions energy: -1395.896 where: short stacking energy: -588.570 Base-Backbone interact. energy: -0.078 local terms energy: -618.699660 where: bonds (distance) C4'-P energy: -116.490 bonds (distance) P-C4' energy: -110.711 flat angles C4'-P-C4' energy: -139.757 flat angles P-C4'-P energy: -77.476 tors. eta vs tors. theta energy: -174.266 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1934.064425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.064425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.570704 (E_RNA) where: Base-Base interactions energy: -1338.715 where: short stacking energy: -546.765 Base-Backbone interact. energy: -2.119 local terms energy: -596.736371 where: bonds (distance) C4'-P energy: -104.532 bonds (distance) P-C4' energy: -93.180 flat angles C4'-P-C4' energy: -126.467 flat angles P-C4'-P energy: -94.377 tors. eta vs tors. theta energy: -178.181 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1872.502211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.502211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.075082 (E_RNA) where: Base-Base interactions energy: -1272.862 where: short stacking energy: -524.822 Base-Backbone interact. energy: -1.337 local terms energy: -603.875842 where: bonds (distance) C4'-P energy: -100.426 bonds (distance) P-C4' energy: -112.720 flat angles C4'-P-C4' energy: -136.142 flat angles P-C4'-P energy: -80.020 tors. eta vs tors. theta energy: -174.568 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1667.948304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.948304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.611891 (E_RNA) where: Base-Base interactions energy: -1137.187 where: short stacking energy: -471.269 Base-Backbone interact. energy: -1.420 local terms energy: -532.005195 where: bonds (distance) C4'-P energy: -108.936 bonds (distance) P-C4' energy: -119.533 flat angles C4'-P-C4' energy: -104.630 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -136.712 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1601.307555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.307555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.447999 (E_RNA) where: Base-Base interactions energy: -1105.679 where: short stacking energy: -453.876 Base-Backbone interact. energy: -1.472 local terms energy: -499.296540 where: bonds (distance) C4'-P energy: -104.532 bonds (distance) P-C4' energy: -92.200 flat angles C4'-P-C4' energy: -103.352 flat angles P-C4'-P energy: -72.112 tors. eta vs tors. theta energy: -127.100 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1602.007378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.007378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.886012 (E_RNA) where: Base-Base interactions energy: -1116.972 where: short stacking energy: -450.658 Base-Backbone interact. energy: 3.087 local terms energy: -495.000359 where: bonds (distance) C4'-P energy: -89.091 bonds (distance) P-C4' energy: -92.367 flat angles C4'-P-C4' energy: -114.178 flat angles P-C4'-P energy: -76.130 tors. eta vs tors. theta energy: -123.235 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1490.900375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.900375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.176550 (E_RNA) where: Base-Base interactions energy: -1004.088 where: short stacking energy: -430.347 Base-Backbone interact. energy: 3.018 local terms energy: -494.106962 where: bonds (distance) C4'-P energy: -90.081 bonds (distance) P-C4' energy: -99.834 flat angles C4'-P-C4' energy: -103.369 flat angles P-C4'-P energy: -78.056 tors. eta vs tors. theta energy: -122.766 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2238.765177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.765177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.856381 (E_RNA) where: Base-Base interactions energy: -1551.732 where: short stacking energy: -645.627 Base-Backbone interact. energy: 0.464 local terms energy: -690.588448 where: bonds (distance) C4'-P energy: -116.633 bonds (distance) P-C4' energy: -125.924 flat angles C4'-P-C4' energy: -145.336 flat angles P-C4'-P energy: -97.333 tors. eta vs tors. theta energy: -205.363 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2132.966377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.966377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.014812 (E_RNA) where: Base-Base interactions energy: -1467.640 where: short stacking energy: -609.972 Base-Backbone interact. energy: -0.460 local terms energy: -666.914376 where: bonds (distance) C4'-P energy: -116.446 bonds (distance) P-C4' energy: -121.312 flat angles C4'-P-C4' energy: -134.040 flat angles P-C4'-P energy: -106.528 tors. eta vs tors. theta energy: -188.589 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: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2121.562994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.562994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.683960 (E_RNA) where: Base-Base interactions energy: -1458.769 where: short stacking energy: -608.227 Base-Backbone interact. energy: -0.727 local terms energy: -667.188079 where: bonds (distance) C4'-P energy: -126.971 bonds (distance) P-C4' energy: -104.419 flat angles C4'-P-C4' energy: -142.215 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -200.672 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2012.055788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.055788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.861848 (E_RNA) where: Base-Base interactions energy: -1373.906 where: short stacking energy: -580.579 Base-Backbone interact. energy: 1.531 local terms energy: -644.486765 where: bonds (distance) C4'-P energy: -108.779 bonds (distance) P-C4' energy: -108.409 flat angles C4'-P-C4' energy: -136.108 flat angles P-C4'-P energy: -99.782 tors. eta vs tors. theta energy: -191.409 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1958.556902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.556902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.860645 (E_RNA) where: Base-Base interactions energy: -1337.963 where: short stacking energy: -565.318 Base-Backbone interact. energy: -1.793 local terms energy: -622.104886 where: bonds (distance) C4'-P energy: -115.420 bonds (distance) P-C4' energy: -109.679 flat angles C4'-P-C4' energy: -131.125 flat angles P-C4'-P energy: -96.099 tors. eta vs tors. theta energy: -169.781 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1849.968711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.968711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.301231 (E_RNA) where: Base-Base interactions energy: -1284.009 where: short stacking energy: -534.278 Base-Backbone interact. energy: -1.402 local terms energy: -569.890095 where: bonds (distance) C4'-P energy: -106.258 bonds (distance) P-C4' energy: -102.572 flat angles C4'-P-C4' energy: -122.620 flat angles P-C4'-P energy: -72.310 tors. eta vs tors. theta energy: -166.130 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1692.528259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.528259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.616904 (E_RNA) where: Base-Base interactions energy: -1152.040 where: short stacking energy: -500.906 Base-Backbone interact. energy: -0.725 local terms energy: -543.851507 where: bonds (distance) C4'-P energy: -91.217 bonds (distance) P-C4' energy: -108.720 flat angles C4'-P-C4' energy: -124.163 flat angles P-C4'-P energy: -72.538 tors. eta vs tors. theta energy: -147.214 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: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1664.960263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.960263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.424282 (E_RNA) where: Base-Base interactions energy: -1134.639 where: short stacking energy: -489.935 Base-Backbone interact. energy: -2.742 local terms energy: -533.043063 where: bonds (distance) C4'-P energy: -104.434 bonds (distance) P-C4' energy: -94.548 flat angles C4'-P-C4' energy: -117.943 flat angles P-C4'-P energy: -71.486 tors. eta vs tors. theta energy: -144.632 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1581.587537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.587537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.571552 (E_RNA) where: Base-Base interactions energy: -1096.081 where: short stacking energy: -441.486 Base-Backbone interact. energy: -1.062 local terms energy: -487.428009 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -98.066 flat angles C4'-P-C4' energy: -116.646 flat angles P-C4'-P energy: -62.386 tors. eta vs tors. theta energy: -128.510 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1520.079723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.079723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.689578 (E_RNA) where: Base-Base interactions energy: -1029.083 where: short stacking energy: -410.450 Base-Backbone interact. energy: -2.132 local terms energy: -492.474113 where: bonds (distance) C4'-P energy: -94.089 bonds (distance) P-C4' energy: -93.115 flat angles C4'-P-C4' energy: -118.662 flat angles P-C4'-P energy: -58.271 tors. eta vs tors. theta energy: -128.336 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2243.805214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.805214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.387021 (E_RNA) where: Base-Base interactions energy: -1574.039 where: short stacking energy: -668.398 Base-Backbone interact. energy: -1.767 local terms energy: -670.580956 where: bonds (distance) C4'-P energy: -102.976 bonds (distance) P-C4' energy: -121.304 flat angles C4'-P-C4' energy: -141.785 flat angles P-C4'-P energy: -90.174 tors. eta vs tors. theta energy: -214.342 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2162.274085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.274085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.062953 (E_RNA) where: Base-Base interactions energy: -1503.866 where: short stacking energy: -644.641 Base-Backbone interact. energy: -2.153 local terms energy: -658.043624 where: bonds (distance) C4'-P energy: -115.550 bonds (distance) P-C4' energy: -119.894 flat angles C4'-P-C4' energy: -138.377 flat angles P-C4'-P energy: -88.078 tors. eta vs tors. theta energy: -196.144 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2115.503140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.503140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.219592 (E_RNA) where: Base-Base interactions energy: -1456.169 where: short stacking energy: -592.084 Base-Backbone interact. energy: 0.459 local terms energy: -662.510432 where: bonds (distance) C4'-P energy: -121.302 bonds (distance) P-C4' energy: -109.038 flat angles C4'-P-C4' energy: -140.313 flat angles P-C4'-P energy: -98.465 tors. eta vs tors. theta energy: -193.394 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1992.440771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.440771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.230534 (E_RNA) where: Base-Base interactions energy: -1366.553 where: short stacking energy: -586.540 Base-Backbone interact. energy: -2.946 local terms energy: -626.731238 where: bonds (distance) C4'-P energy: -119.458 bonds (distance) P-C4' energy: -106.280 flat angles C4'-P-C4' energy: -129.489 flat angles P-C4'-P energy: -85.667 tors. eta vs tors. theta energy: -185.837 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2008.129630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.129630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.530159 (E_RNA) where: Base-Base interactions energy: -1380.216 where: short stacking energy: -575.532 Base-Backbone interact. energy: -1.745 local terms energy: -629.569526 where: bonds (distance) C4'-P energy: -115.909 bonds (distance) P-C4' energy: -119.647 flat angles C4'-P-C4' energy: -130.939 flat angles P-C4'-P energy: -89.131 tors. eta vs tors. theta energy: -173.944 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1816.618998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.618998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.146888 (E_RNA) where: Base-Base interactions energy: -1253.170 where: short stacking energy: -524.454 Base-Backbone interact. energy: -1.069 local terms energy: -568.908307 where: bonds (distance) C4'-P energy: -108.839 bonds (distance) P-C4' energy: -104.698 flat angles C4'-P-C4' energy: -119.093 flat angles P-C4'-P energy: -84.621 tors. eta vs tors. theta energy: -151.658 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1685.696606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.696606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.595348 (E_RNA) where: Base-Base interactions energy: -1167.500 where: short stacking energy: -466.947 Base-Backbone interact. energy: 0.583 local terms energy: -521.678583 where: bonds (distance) C4'-P energy: -94.726 bonds (distance) P-C4' energy: -99.129 flat angles C4'-P-C4' energy: -116.011 flat angles P-C4'-P energy: -73.942 tors. eta vs tors. theta energy: -137.871 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1637.945442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.945442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.501718 (E_RNA) where: Base-Base interactions energy: -1146.746 where: short stacking energy: -453.743 Base-Backbone interact. energy: -0.268 local terms energy: -493.487725 where: bonds (distance) C4'-P energy: -92.555 bonds (distance) P-C4' energy: -109.255 flat angles C4'-P-C4' energy: -97.345 flat angles P-C4'-P energy: -69.436 tors. eta vs tors. theta energy: -124.897 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: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1582.733036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.733036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.601199 (E_RNA) where: Base-Base interactions energy: -1119.895 where: short stacking energy: -483.451 Base-Backbone interact. energy: 2.709 local terms energy: -470.415189 where: bonds (distance) C4'-P energy: -90.277 bonds (distance) P-C4' energy: -84.045 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -68.175 tors. eta vs tors. theta energy: -128.763 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: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1500.627849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.114380 (E_RNA) where: Base-Base interactions energy: -1024.278 where: short stacking energy: -407.407 Base-Backbone interact. energy: -0.992 local terms energy: -484.843696 where: bonds (distance) C4'-P energy: -112.857 bonds (distance) P-C4' energy: -79.214 flat angles C4'-P-C4' energy: -111.029 flat angles P-C4'-P energy: -66.991 tors. eta vs tors. theta energy: -114.753 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2246.242205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.242205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.468516 (E_RNA) where: Base-Base interactions energy: -1532.155 where: short stacking energy: -650.104 Base-Backbone interact. energy: -4.771 local terms energy: -711.541759 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -117.439 flat angles C4'-P-C4' energy: -151.707 flat angles P-C4'-P energy: -104.979 tors. eta vs tors. theta energy: -213.964 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2189.652557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.652557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.258298 (E_RNA) where: Base-Base interactions energy: -1503.857 where: short stacking energy: -611.367 Base-Backbone interact. energy: 2.122 local terms energy: -689.523983 where: bonds (distance) C4'-P energy: -132.786 bonds (distance) P-C4' energy: -123.616 flat angles C4'-P-C4' energy: -150.182 flat angles P-C4'-P energy: -90.928 tors. eta vs tors. theta energy: -192.012 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2109.790137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.790137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.806754 (E_RNA) where: Base-Base interactions energy: -1440.932 where: short stacking energy: -592.123 Base-Backbone interact. energy: 4.489 local terms energy: -676.363486 where: bonds (distance) C4'-P energy: -119.961 bonds (distance) P-C4' energy: -129.129 flat angles C4'-P-C4' energy: -128.582 flat angles P-C4'-P energy: -98.515 tors. eta vs tors. theta energy: -200.176 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2036.803853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.803853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.349393 (E_RNA) where: Base-Base interactions energy: -1417.093 where: short stacking energy: -576.135 Base-Backbone interact. energy: -1.776 local terms energy: -619.480366 where: bonds (distance) C4'-P energy: -109.233 bonds (distance) P-C4' energy: -113.154 flat angles C4'-P-C4' energy: -128.280 flat angles P-C4'-P energy: -93.312 tors. eta vs tors. theta energy: -175.501 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1902.383570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.383570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.530833 (E_RNA) where: Base-Base interactions energy: -1315.446 where: short stacking energy: -538.127 Base-Backbone interact. energy: -0.472 local terms energy: -590.613264 where: bonds (distance) C4'-P energy: -92.184 bonds (distance) P-C4' energy: -102.305 flat angles C4'-P-C4' energy: -137.536 flat angles P-C4'-P energy: -83.916 tors. eta vs tors. theta energy: -174.673 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: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1787.266606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.266606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.695816 (E_RNA) where: Base-Base interactions energy: -1239.551 where: short stacking energy: -529.932 Base-Backbone interact. energy: -3.922 local terms energy: -549.222499 where: bonds (distance) C4'-P energy: -97.828 bonds (distance) P-C4' energy: -86.452 flat angles C4'-P-C4' energy: -121.108 flat angles P-C4'-P energy: -77.074 tors. eta vs tors. theta energy: -166.759 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1733.554263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.554263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.469268 (E_RNA) where: Base-Base interactions energy: -1155.620 where: short stacking energy: -494.795 Base-Backbone interact. energy: -1.396 local terms energy: -585.453186 where: bonds (distance) C4'-P energy: -130.056 bonds (distance) P-C4' energy: -100.228 flat angles C4'-P-C4' energy: -115.551 flat angles P-C4'-P energy: -79.399 tors. eta vs tors. theta energy: -160.219 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1658.160595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.160595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.094136 (E_RNA) where: Base-Base interactions energy: -1147.004 where: short stacking energy: -476.088 Base-Backbone interact. energy: 4.774 local terms energy: -519.863893 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -100.070 flat angles C4'-P-C4' energy: -114.049 flat angles P-C4'-P energy: -81.189 tors. eta vs tors. theta energy: -134.961 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1624.882277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.882277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.683723 (E_RNA) where: Base-Base interactions energy: -1157.744 where: short stacking energy: -484.548 Base-Backbone interact. energy: 5.263 local terms energy: -476.203269 where: bonds (distance) C4'-P energy: -88.269 bonds (distance) P-C4' energy: -69.133 flat angles C4'-P-C4' energy: -117.826 flat angles P-C4'-P energy: -60.837 tors. eta vs tors. theta energy: -140.138 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1525.435702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.435702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.670951 (E_RNA) where: Base-Base interactions energy: -1057.853 where: short stacking energy: -434.137 Base-Backbone interact. energy: -0.718 local terms energy: -472.099963 where: bonds (distance) C4'-P energy: -81.447 bonds (distance) P-C4' energy: -84.742 flat angles C4'-P-C4' energy: -104.943 flat angles P-C4'-P energy: -68.988 tors. eta vs tors. theta energy: -131.978 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2253.808130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.808130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.826702 (E_RNA) where: Base-Base interactions energy: -1556.601 where: short stacking energy: -646.881 Base-Backbone interact. energy: -1.484 local terms energy: -697.742171 where: bonds (distance) C4'-P energy: -116.614 bonds (distance) P-C4' energy: -129.080 flat angles C4'-P-C4' energy: -144.229 flat angles P-C4'-P energy: -96.215 tors. eta vs tors. theta energy: -211.604 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: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2161.241357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.241357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.594905 (E_RNA) where: Base-Base interactions energy: -1469.420 where: short stacking energy: -607.409 Base-Backbone interact. energy: -4.232 local terms energy: -689.943398 where: bonds (distance) C4'-P energy: -126.958 bonds (distance) P-C4' energy: -132.344 flat angles C4'-P-C4' energy: -140.890 flat angles P-C4'-P energy: -85.980 tors. eta vs tors. theta energy: -203.772 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: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2115.825064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.825064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.966753 (E_RNA) where: Base-Base interactions energy: -1442.627 where: short stacking energy: -601.658 Base-Backbone interact. energy: -2.946 local terms energy: -674.393790 where: bonds (distance) C4'-P energy: -120.939 bonds (distance) P-C4' energy: -115.991 flat angles C4'-P-C4' energy: -140.099 flat angles P-C4'-P energy: -96.092 tors. eta vs tors. theta energy: -201.273 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: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2025.241079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.241079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.308587 (E_RNA) where: Base-Base interactions energy: -1401.822 where: short stacking energy: -588.840 Base-Backbone interact. energy: -2.731 local terms energy: -623.755615 where: bonds (distance) C4'-P energy: -110.292 bonds (distance) P-C4' energy: -110.522 flat angles C4'-P-C4' energy: -142.762 flat angles P-C4'-P energy: -88.770 tors. eta vs tors. theta energy: -171.410 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: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1936.481849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.481849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.882083 (E_RNA) where: Base-Base interactions energy: -1317.927 where: short stacking energy: -580.854 Base-Backbone interact. energy: -2.609 local terms energy: -618.345833 where: bonds (distance) C4'-P energy: -108.689 bonds (distance) P-C4' energy: -106.185 flat angles C4'-P-C4' energy: -134.818 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -189.064 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: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1813.708663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.708663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.321399 (E_RNA) where: Base-Base interactions energy: -1243.589 where: short stacking energy: -514.904 Base-Backbone interact. energy: -3.068 local terms energy: -570.663864 where: bonds (distance) C4'-P energy: -92.799 bonds (distance) P-C4' energy: -104.466 flat angles C4'-P-C4' energy: -118.836 flat angles P-C4'-P energy: -90.089 tors. eta vs tors. theta energy: -164.474 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1698.818334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.818334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.797380 (E_RNA) where: Base-Base interactions energy: -1169.533 where: short stacking energy: -483.374 Base-Backbone interact. energy: 0.147 local terms energy: -533.411408 where: bonds (distance) C4'-P energy: -100.423 bonds (distance) P-C4' energy: -93.274 flat angles C4'-P-C4' energy: -111.377 flat angles P-C4'-P energy: -79.300 tors. eta vs tors. theta energy: -149.037 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1674.676022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.676022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.955241 (E_RNA) where: Base-Base interactions energy: -1147.507 where: short stacking energy: -481.132 Base-Backbone interact. energy: -0.219 local terms energy: -532.229109 where: bonds (distance) C4'-P energy: -94.299 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -120.309 flat angles P-C4'-P energy: -73.014 tors. eta vs tors. theta energy: -139.731 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1594.815096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.815096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.499740 (E_RNA) where: Base-Base interactions energy: -1101.732 where: short stacking energy: -440.394 Base-Backbone interact. energy: 0.347 local terms energy: -496.115022 where: bonds (distance) C4'-P energy: -96.525 bonds (distance) P-C4' energy: -90.539 flat angles C4'-P-C4' energy: -114.671 flat angles P-C4'-P energy: -55.343 tors. eta vs tors. theta energy: -139.037 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1518.968103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.968103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.556844 (E_RNA) where: Base-Base interactions energy: -1044.955 where: short stacking energy: -420.156 Base-Backbone interact. energy: 1.785 local terms energy: -478.386983 where: bonds (distance) C4'-P energy: -85.905 bonds (distance) P-C4' energy: -96.342 flat angles C4'-P-C4' energy: -118.642 flat angles P-C4'-P energy: -65.776 tors. eta vs tors. theta energy: -111.722 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: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2267.411523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.411523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.614258 (E_RNA) where: Base-Base interactions energy: -1555.434 where: short stacking energy: -658.317 Base-Backbone interact. energy: -0.651 local terms energy: -714.529731 where: bonds (distance) C4'-P energy: -120.918 bonds (distance) P-C4' energy: -135.367 flat angles C4'-P-C4' energy: -154.527 flat angles P-C4'-P energy: -96.734 tors. eta vs tors. theta energy: -206.985 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: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2187.580826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.580826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.750546 (E_RNA) where: Base-Base interactions energy: -1506.247 where: short stacking energy: -630.965 Base-Backbone interact. energy: -1.699 local terms energy: -681.804149 where: bonds (distance) C4'-P energy: -124.965 bonds (distance) P-C4' energy: -120.033 flat angles C4'-P-C4' energy: -144.169 flat angles P-C4'-P energy: -92.911 tors. eta vs tors. theta energy: -199.727 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: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2129.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.161503 (E_RNA) where: Base-Base interactions energy: -1457.498 where: short stacking energy: -608.231 Base-Backbone interact. energy: -3.906 local terms energy: -671.757866 where: bonds (distance) C4'-P energy: -124.357 bonds (distance) P-C4' energy: -109.330 flat angles C4'-P-C4' energy: -139.531 flat angles P-C4'-P energy: -93.484 tors. eta vs tors. theta energy: -205.056 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2042.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.908807 (E_RNA) where: Base-Base interactions energy: -1431.900 where: short stacking energy: -609.415 Base-Backbone interact. energy: -2.172 local terms energy: -610.836238 where: bonds (distance) C4'-P energy: -96.458 bonds (distance) P-C4' energy: -110.772 flat angles C4'-P-C4' energy: -142.080 flat angles P-C4'-P energy: -77.213 tors. eta vs tors. theta energy: -184.313 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1922.349948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.349948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.795187 (E_RNA) where: Base-Base interactions energy: -1338.433 where: short stacking energy: -575.017 Base-Backbone interact. energy: -2.028 local terms energy: -585.333242 where: bonds (distance) C4'-P energy: -103.171 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -118.858 flat angles P-C4'-P energy: -81.631 tors. eta vs tors. theta energy: -176.105 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: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1800.025451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.025451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.619250 (E_RNA) where: Base-Base interactions energy: -1210.618 where: short stacking energy: -502.459 Base-Backbone interact. energy: -4.078 local terms energy: -591.923536 where: bonds (distance) C4'-P energy: -103.718 bonds (distance) P-C4' energy: -110.408 flat angles C4'-P-C4' energy: -123.941 flat angles P-C4'-P energy: -93.909 tors. eta vs tors. theta energy: -159.948 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1699.640226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.640226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.939375 (E_RNA) where: Base-Base interactions energy: -1173.250 where: short stacking energy: -493.554 Base-Backbone interact. energy: 0.053 local terms energy: -528.742326 where: bonds (distance) C4'-P energy: -96.013 bonds (distance) P-C4' energy: -91.351 flat angles C4'-P-C4' energy: -113.990 flat angles P-C4'-P energy: -83.501 tors. eta vs tors. theta energy: -143.888 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1672.157619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.157619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.301149 (E_RNA) where: Base-Base interactions energy: -1116.482 where: short stacking energy: -468.204 Base-Backbone interact. energy: -1.602 local terms energy: -558.217404 where: bonds (distance) C4'-P energy: -100.544 bonds (distance) P-C4' energy: -113.853 flat angles C4'-P-C4' energy: -125.546 flat angles P-C4'-P energy: -77.659 tors. eta vs tors. theta energy: -140.615 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1587.109122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.109122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.218307 (E_RNA) where: Base-Base interactions energy: -1082.228 where: short stacking energy: -436.007 Base-Backbone interact. energy: -1.679 local terms energy: -508.311480 where: bonds (distance) C4'-P energy: -97.318 bonds (distance) P-C4' energy: -96.553 flat angles C4'-P-C4' energy: -109.556 flat angles P-C4'-P energy: -74.172 tors. eta vs tors. theta energy: -130.712 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1489.919813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.919813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.451701 (E_RNA) where: Base-Base interactions energy: -1040.151 where: short stacking energy: -429.376 Base-Backbone interact. energy: 5.793 local terms energy: -460.093518 where: bonds (distance) C4'-P energy: -84.555 bonds (distance) P-C4' energy: -97.419 flat angles C4'-P-C4' energy: -119.100 flat angles P-C4'-P energy: -53.284 tors. eta vs tors. theta energy: -105.734 Dist. restrs. and SS energy: 4.532 (S_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: 444 Temperature: 0.900000 Total energy: -2253.659510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.659510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.984345 (E_RNA) where: Base-Base interactions energy: -1550.500 where: short stacking energy: -645.062 Base-Backbone interact. energy: -2.299 local terms energy: -703.185095 where: bonds (distance) C4'-P energy: -119.744 bonds (distance) P-C4' energy: -130.311 flat angles C4'-P-C4' energy: -141.564 flat angles P-C4'-P energy: -110.590 tors. eta vs tors. theta energy: -200.976 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: 444 Temperature: 0.950000 Total energy: -2183.780576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.780576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.051787 (E_RNA) where: Base-Base interactions energy: -1502.455 where: short stacking energy: -628.022 Base-Backbone interact. energy: -3.205 local terms energy: -681.392125 where: bonds (distance) C4'-P energy: -112.022 bonds (distance) P-C4' energy: -124.836 flat angles C4'-P-C4' energy: -143.282 flat angles P-C4'-P energy: -91.796 tors. eta vs tors. theta energy: -209.455 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2122.593057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.593057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.492551 (E_RNA) where: Base-Base interactions energy: -1483.108 where: short stacking energy: -587.070 Base-Backbone interact. energy: -1.206 local terms energy: -641.178562 where: bonds (distance) C4'-P energy: -103.495 bonds (distance) P-C4' energy: -122.973 flat angles C4'-P-C4' energy: -136.359 flat angles P-C4'-P energy: -89.558 tors. eta vs tors. theta energy: -188.794 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1996.171226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.171226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.105541 (E_RNA) where: Base-Base interactions energy: -1383.037 where: short stacking energy: -548.392 Base-Backbone interact. energy: -1.131 local terms energy: -615.938334 where: bonds (distance) C4'-P energy: -107.096 bonds (distance) P-C4' energy: -102.877 flat angles C4'-P-C4' energy: -129.048 flat angles P-C4'-P energy: -93.129 tors. eta vs tors. theta energy: -183.789 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1922.394654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.394654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.547474 (E_RNA) where: Base-Base interactions energy: -1319.681 where: short stacking energy: -559.862 Base-Backbone interact. energy: -1.229 local terms energy: -606.637930 where: bonds (distance) C4'-P energy: -119.507 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -130.778 flat angles P-C4'-P energy: -72.327 tors. eta vs tors. theta energy: -173.738 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1792.541334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.541334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.658963 (E_RNA) where: Base-Base interactions energy: -1234.271 where: short stacking energy: -515.903 Base-Backbone interact. energy: 5.114 local terms energy: -567.501919 where: bonds (distance) C4'-P energy: -109.031 bonds (distance) P-C4' energy: -101.076 flat angles C4'-P-C4' energy: -126.547 flat angles P-C4'-P energy: -75.871 tors. eta vs tors. theta energy: -154.978 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1731.179485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.179485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.951872 (E_RNA) where: Base-Base interactions energy: -1182.912 where: short stacking energy: -501.023 Base-Backbone interact. energy: 3.498 local terms energy: -554.536989 where: bonds (distance) C4'-P energy: -110.027 bonds (distance) P-C4' energy: -97.396 flat angles C4'-P-C4' energy: -125.091 flat angles P-C4'-P energy: -70.770 tors. eta vs tors. theta energy: -151.253 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: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1630.496112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.496112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.657903 (E_RNA) where: Base-Base interactions energy: -1104.055 where: short stacking energy: -464.385 Base-Backbone interact. energy: 3.856 local terms energy: -540.459347 where: bonds (distance) C4'-P energy: -99.896 bonds (distance) P-C4' energy: -113.238 flat angles C4'-P-C4' energy: -106.222 flat angles P-C4'-P energy: -84.689 tors. eta vs tors. theta energy: -136.415 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1552.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.127879 (E_RNA) where: Base-Base interactions energy: -1065.269 where: short stacking energy: -441.849 Base-Backbone interact. energy: -1.239 local terms energy: -492.619813 where: bonds (distance) C4'-P energy: -86.128 bonds (distance) P-C4' energy: -95.478 flat angles C4'-P-C4' energy: -119.453 flat angles P-C4'-P energy: -64.608 tors. eta vs tors. theta energy: -126.953 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1498.416013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.416013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.720902 (E_RNA) where: Base-Base interactions energy: -1011.232 where: short stacking energy: -414.857 Base-Backbone interact. energy: -2.666 local terms energy: -487.822363 where: bonds (distance) C4'-P energy: -103.851 bonds (distance) P-C4' energy: -83.088 flat angles C4'-P-C4' energy: -112.710 flat angles P-C4'-P energy: -74.439 tors. eta vs tors. theta energy: -113.736 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: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2275.387710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.387710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.141006 (E_RNA) where: Base-Base interactions energy: -1565.125 where: short stacking energy: -662.048 Base-Backbone interact. energy: -3.413 local terms energy: -709.602563 where: bonds (distance) C4'-P energy: -118.288 bonds (distance) P-C4' energy: -125.078 flat angles C4'-P-C4' energy: -153.934 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -210.747 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2198.846371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.846371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.330031 (E_RNA) where: Base-Base interactions energy: -1501.759 where: short stacking energy: -624.292 Base-Backbone interact. energy: 0.072 local terms energy: -699.643641 where: bonds (distance) C4'-P energy: -125.488 bonds (distance) P-C4' energy: -128.939 flat angles C4'-P-C4' energy: -141.713 flat angles P-C4'-P energy: -97.317 tors. eta vs tors. theta energy: -206.186 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2070.953329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.953329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.339800 (E_RNA) where: Base-Base interactions energy: -1407.436 where: short stacking energy: -556.825 Base-Backbone interact. energy: -3.004 local terms energy: -662.899522 where: bonds (distance) C4'-P energy: -114.729 bonds (distance) P-C4' energy: -130.294 flat angles C4'-P-C4' energy: -144.656 flat angles P-C4'-P energy: -102.153 tors. eta vs tors. theta energy: -171.067 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1990.198427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.198427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.553412 (E_RNA) where: Base-Base interactions energy: -1374.180 where: short stacking energy: -564.965 Base-Backbone interact. energy: -0.896 local terms energy: -618.478153 where: bonds (distance) C4'-P energy: -109.320 bonds (distance) P-C4' energy: -113.396 flat angles C4'-P-C4' energy: -129.935 flat angles P-C4'-P energy: -88.192 tors. eta vs tors. theta energy: -177.635 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1931.463465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.463465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.827113 (E_RNA) where: Base-Base interactions energy: -1319.971 where: short stacking energy: -535.917 Base-Backbone interact. energy: -2.781 local terms energy: -614.074865 where: bonds (distance) C4'-P energy: -114.408 bonds (distance) P-C4' energy: -118.349 flat angles C4'-P-C4' energy: -133.881 flat angles P-C4'-P energy: -86.282 tors. eta vs tors. theta energy: -161.155 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1833.917671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.917671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.615154 (E_RNA) where: Base-Base interactions energy: -1285.347 where: short stacking energy: -530.341 Base-Backbone interact. energy: 0.595 local terms energy: -554.863232 where: bonds (distance) C4'-P energy: -99.474 bonds (distance) P-C4' energy: -114.863 flat angles C4'-P-C4' energy: -112.366 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -158.165 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1680.221775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.221775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.222401 (E_RNA) where: Base-Base interactions energy: -1169.128 where: short stacking energy: -483.525 Base-Backbone interact. energy: -0.337 local terms energy: -515.756926 where: bonds (distance) C4'-P energy: -100.963 bonds (distance) P-C4' energy: -102.058 flat angles C4'-P-C4' energy: -109.240 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -142.909 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1680.655409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.655409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.585283 (E_RNA) where: Base-Base interactions energy: -1146.763 where: short stacking energy: -464.234 Base-Backbone interact. energy: -0.451 local terms energy: -535.370741 where: bonds (distance) C4'-P energy: -88.344 bonds (distance) P-C4' energy: -101.837 flat angles C4'-P-C4' energy: -113.027 flat angles P-C4'-P energy: -85.815 tors. eta vs tors. theta energy: -146.348 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1582.882788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.882788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.290290 (E_RNA) where: Base-Base interactions energy: -1082.611 where: short stacking energy: -450.833 Base-Backbone interact. energy: -2.104 local terms energy: -504.575398 where: bonds (distance) C4'-P energy: -72.940 bonds (distance) P-C4' energy: -86.745 flat angles C4'-P-C4' energy: -118.065 flat angles P-C4'-P energy: -83.596 tors. eta vs tors. theta energy: -143.230 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1487.266461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.266461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.254811 (E_RNA) where: Base-Base interactions energy: -1027.862 where: short stacking energy: -425.211 Base-Backbone interact. energy: 3.249 local terms energy: -471.642196 where: bonds (distance) C4'-P energy: -109.651 bonds (distance) P-C4' energy: -93.579 flat angles C4'-P-C4' energy: -99.245 flat angles P-C4'-P energy: -48.924 tors. eta vs tors. theta energy: -120.244 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2306.227247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.227247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.210460 (E_RNA) where: Base-Base interactions energy: -1573.023 where: short stacking energy: -655.698 Base-Backbone interact. energy: -5.418 local terms energy: -731.770248 where: bonds (distance) C4'-P energy: -131.235 bonds (distance) P-C4' energy: -132.892 flat angles C4'-P-C4' energy: -146.418 flat angles P-C4'-P energy: -110.515 tors. eta vs tors. theta energy: -210.709 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2193.460606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.460606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.491408 (E_RNA) where: Base-Base interactions energy: -1525.117 where: short stacking energy: -633.909 Base-Backbone interact. energy: -2.414 local terms energy: -667.960192 where: bonds (distance) C4'-P energy: -109.226 bonds (distance) P-C4' energy: -108.980 flat angles C4'-P-C4' energy: -153.261 flat angles P-C4'-P energy: -99.026 tors. eta vs tors. theta energy: -197.467 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2051.001644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.001644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.746953 (E_RNA) where: Base-Base interactions energy: -1413.302 where: short stacking energy: -578.464 Base-Backbone interact. energy: -0.255 local terms energy: -641.190045 where: bonds (distance) C4'-P energy: -113.761 bonds (distance) P-C4' energy: -111.394 flat angles C4'-P-C4' energy: -130.859 flat angles P-C4'-P energy: -96.018 tors. eta vs tors. theta energy: -189.157 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: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2015.236137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.236137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.373385 (E_RNA) where: Base-Base interactions energy: -1393.877 where: short stacking energy: -582.172 Base-Backbone interact. energy: -4.149 local terms energy: -619.347821 where: bonds (distance) C4'-P energy: -126.126 bonds (distance) P-C4' energy: -103.024 flat angles C4'-P-C4' energy: -133.401 flat angles P-C4'-P energy: -85.630 tors. eta vs tors. theta energy: -171.167 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1928.796006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.796006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.430268 (E_RNA) where: Base-Base interactions energy: -1325.233 where: short stacking energy: -550.319 Base-Backbone interact. energy: -2.496 local terms energy: -605.700633 where: bonds (distance) C4'-P energy: -109.257 bonds (distance) P-C4' energy: -109.341 flat angles C4'-P-C4' energy: -126.619 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -185.054 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: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1867.472625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.472625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.913511 (E_RNA) where: Base-Base interactions energy: -1283.651 where: short stacking energy: -538.444 Base-Backbone interact. energy: -2.980 local terms energy: -586.282459 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -103.633 flat angles C4'-P-C4' energy: -122.469 flat angles P-C4'-P energy: -89.591 tors. eta vs tors. theta energy: -166.608 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1727.762200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.762200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.378369 (E_RNA) where: Base-Base interactions energy: -1206.554 where: short stacking energy: -486.667 Base-Backbone interact. energy: -2.171 local terms energy: -523.653417 where: bonds (distance) C4'-P energy: -95.296 bonds (distance) P-C4' energy: -95.825 flat angles C4'-P-C4' energy: -119.295 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -146.126 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1689.126361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.126361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.570406 (E_RNA) where: Base-Base interactions energy: -1167.086 where: short stacking energy: -473.951 Base-Backbone interact. energy: 2.302 local terms energy: -528.787147 where: bonds (distance) C4'-P energy: -110.559 bonds (distance) P-C4' energy: -85.528 flat angles C4'-P-C4' energy: -111.748 flat angles P-C4'-P energy: -74.605 tors. eta vs tors. theta energy: -146.348 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1553.756650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.756650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.493234 (E_RNA) where: Base-Base interactions energy: -1038.822 where: short stacking energy: -426.087 Base-Backbone interact. energy: -1.032 local terms energy: -521.639448 where: bonds (distance) C4'-P energy: -115.663 bonds (distance) P-C4' energy: -84.226 flat angles C4'-P-C4' energy: -124.201 flat angles P-C4'-P energy: -70.491 tors. eta vs tors. theta energy: -127.059 Dist. restrs. and SS energy: 7.737 (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: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1513.201749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.201749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.697418 (E_RNA) where: Base-Base interactions energy: -1033.564 where: short stacking energy: -412.746 Base-Backbone interact. energy: -1.918 local terms energy: -484.214966 where: bonds (distance) C4'-P energy: -97.218 bonds (distance) P-C4' energy: -104.449 flat angles C4'-P-C4' energy: -117.738 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -116.142 Dist. restrs. and SS energy: 6.496 (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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2279.023151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.023151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.090544 (E_RNA) where: Base-Base interactions energy: -1582.390 where: short stacking energy: -649.356 Base-Backbone interact. energy: -2.205 local terms energy: -700.495860 where: bonds (distance) C4'-P energy: -115.138 bonds (distance) P-C4' energy: -129.115 flat angles C4'-P-C4' energy: -140.745 flat angles P-C4'-P energy: -102.368 tors. eta vs tors. theta energy: -213.130 Dist. restrs. and SS energy: 6.067 (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: 447 Temperature: 0.950000 Total energy: -2205.397704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.397704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.907089 (E_RNA) where: Base-Base interactions energy: -1522.866 where: short stacking energy: -626.459 Base-Backbone interact. energy: 0.790 local terms energy: -685.831343 where: bonds (distance) C4'-P energy: -125.693 bonds (distance) P-C4' energy: -128.322 flat angles C4'-P-C4' energy: -141.182 flat angles P-C4'-P energy: -90.535 tors. eta vs tors. theta energy: -200.099 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2106.947159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.947159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.020987 (E_RNA) where: Base-Base interactions energy: -1436.475 where: short stacking energy: -602.799 Base-Backbone interact. energy: -0.658 local terms energy: -672.888601 where: bonds (distance) C4'-P energy: -127.071 bonds (distance) P-C4' energy: -126.453 flat angles C4'-P-C4' energy: -150.643 flat angles P-C4'-P energy: -86.939 tors. eta vs tors. theta energy: -181.783 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2013.832803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.832803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.802636 (E_RNA) where: Base-Base interactions energy: -1393.727 where: short stacking energy: -586.793 Base-Backbone interact. energy: -1.708 local terms energy: -621.367118 where: bonds (distance) C4'-P energy: -108.277 bonds (distance) P-C4' energy: -118.391 flat angles C4'-P-C4' energy: -137.821 flat angles P-C4'-P energy: -73.997 tors. eta vs tors. theta energy: -182.881 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: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1913.986676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.986676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.919085 (E_RNA) where: Base-Base interactions energy: -1311.991 where: short stacking energy: -533.993 Base-Backbone interact. energy: -3.078 local terms energy: -603.850286 where: bonds (distance) C4'-P energy: -124.585 bonds (distance) P-C4' energy: -103.145 flat angles C4'-P-C4' energy: -128.326 flat angles P-C4'-P energy: -78.267 tors. eta vs tors. theta energy: -169.528 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1874.953905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.953905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.232243 (E_RNA) where: Base-Base interactions energy: -1271.727 where: short stacking energy: -512.605 Base-Backbone interact. energy: -2.611 local terms energy: -604.894150 where: bonds (distance) C4'-P energy: -98.969 bonds (distance) P-C4' energy: -122.413 flat angles C4'-P-C4' energy: -121.166 flat angles P-C4'-P energy: -83.673 tors. eta vs tors. theta energy: -178.673 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: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1752.580473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.580473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.278392 (E_RNA) where: Base-Base interactions energy: -1212.648 where: short stacking energy: -504.277 Base-Backbone interact. energy: 0.261 local terms energy: -545.891250 where: bonds (distance) C4'-P energy: -101.219 bonds (distance) P-C4' energy: -92.215 flat angles C4'-P-C4' energy: -114.674 flat angles P-C4'-P energy: -75.496 tors. eta vs tors. theta energy: -162.288 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1696.093436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.093436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.426485 (E_RNA) where: Base-Base interactions energy: -1149.827 where: short stacking energy: -498.719 Base-Backbone interact. energy: -1.050 local terms energy: -549.549050 where: bonds (distance) C4'-P energy: -104.481 bonds (distance) P-C4' energy: -98.557 flat angles C4'-P-C4' energy: -109.827 flat angles P-C4'-P energy: -82.157 tors. eta vs tors. theta energy: -154.527 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: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1579.671449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.671449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.850492 (E_RNA) where: Base-Base interactions energy: -1091.008 where: short stacking energy: -451.228 Base-Backbone interact. energy: -0.363 local terms energy: -490.479496 where: bonds (distance) C4'-P energy: -74.619 bonds (distance) P-C4' energy: -103.466 flat angles C4'-P-C4' energy: -110.625 flat angles P-C4'-P energy: -73.349 tors. eta vs tors. theta energy: -128.421 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1496.166167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.166167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.730744 (E_RNA) where: Base-Base interactions energy: -1032.840 where: short stacking energy: -443.175 Base-Backbone interact. energy: -3.096 local terms energy: -467.794901 where: bonds (distance) C4'-P energy: -102.942 bonds (distance) P-C4' energy: -98.392 flat angles C4'-P-C4' energy: -96.382 flat angles P-C4'-P energy: -50.379 tors. eta vs tors. theta energy: -119.700 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2250.764853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.764853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.130800 (E_RNA) where: Base-Base interactions energy: -1531.817 where: short stacking energy: -650.250 Base-Backbone interact. energy: 1.572 local terms energy: -721.885472 where: bonds (distance) C4'-P energy: -130.120 bonds (distance) P-C4' energy: -135.897 flat angles C4'-P-C4' energy: -145.503 flat angles P-C4'-P energy: -94.263 tors. eta vs tors. theta energy: -216.103 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2226.834887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.834887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.236575 (E_RNA) where: Base-Base interactions energy: -1546.445 where: short stacking energy: -646.718 Base-Backbone interact. energy: -3.057 local terms energy: -679.734265 where: bonds (distance) C4'-P energy: -117.521 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -149.351 flat angles P-C4'-P energy: -107.244 tors. eta vs tors. theta energy: -206.879 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2078.346271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.346271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.876035 (E_RNA) where: Base-Base interactions energy: -1432.537 where: short stacking energy: -582.150 Base-Backbone interact. energy: -4.329 local terms energy: -644.010877 where: bonds (distance) C4'-P energy: -108.706 bonds (distance) P-C4' energy: -116.666 flat angles C4'-P-C4' energy: -132.733 flat angles P-C4'-P energy: -97.926 tors. eta vs tors. theta energy: -187.981 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2003.870777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.870777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.968546 (E_RNA) where: Base-Base interactions energy: -1388.806 where: short stacking energy: -587.394 Base-Backbone interact. energy: -1.615 local terms energy: -615.547808 where: bonds (distance) C4'-P energy: -103.748 bonds (distance) P-C4' energy: -113.879 flat angles C4'-P-C4' energy: -128.889 flat angles P-C4'-P energy: -83.783 tors. eta vs tors. theta energy: -185.249 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1977.753287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.753287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.740348 (E_RNA) where: Base-Base interactions energy: -1347.739 where: short stacking energy: -582.266 Base-Backbone interact. energy: -4.758 local terms energy: -628.242954 where: bonds (distance) C4'-P energy: -101.352 bonds (distance) P-C4' energy: -112.864 flat angles C4'-P-C4' energy: -139.490 flat angles P-C4'-P energy: -81.979 tors. eta vs tors. theta energy: -192.558 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: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1867.273269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.273269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.499211 (E_RNA) where: Base-Base interactions energy: -1277.603 where: short stacking energy: -538.663 Base-Backbone interact. energy: -2.879 local terms energy: -589.017292 where: bonds (distance) C4'-P energy: -108.643 bonds (distance) P-C4' energy: -106.125 flat angles C4'-P-C4' energy: -140.548 flat angles P-C4'-P energy: -75.324 tors. eta vs tors. theta energy: -158.378 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: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1748.689615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.689615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.690809 (E_RNA) where: Base-Base interactions energy: -1188.612 where: short stacking energy: -519.108 Base-Backbone interact. energy: 3.149 local terms energy: -567.227360 where: bonds (distance) C4'-P energy: -97.053 bonds (distance) P-C4' energy: -96.391 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -163.460 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: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1646.658060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.658060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.643369 (E_RNA) where: Base-Base interactions energy: -1114.251 where: short stacking energy: -454.552 Base-Backbone interact. energy: 3.648 local terms energy: -540.040522 where: bonds (distance) C4'-P energy: -99.514 bonds (distance) P-C4' energy: -106.546 flat angles C4'-P-C4' energy: -112.292 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -150.166 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: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1625.821550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.821550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.918186 (E_RNA) where: Base-Base interactions energy: -1104.894 where: short stacking energy: -459.312 Base-Backbone interact. energy: 3.786 local terms energy: -527.810521 where: bonds (distance) C4'-P energy: -84.246 bonds (distance) P-C4' energy: -113.081 flat angles C4'-P-C4' energy: -105.185 flat angles P-C4'-P energy: -77.992 tors. eta vs tors. theta energy: -147.307 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1446.320801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.320801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.055168 (E_RNA) where: Base-Base interactions energy: -984.386 where: short stacking energy: -383.758 Base-Backbone interact. energy: 2.239 local terms energy: -476.908153 where: bonds (distance) C4'-P energy: -102.296 bonds (distance) P-C4' energy: -83.481 flat angles C4'-P-C4' energy: -117.924 flat angles P-C4'-P energy: -63.238 tors. eta vs tors. theta energy: -109.969 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2240.235039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.235039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.412724 (E_RNA) where: Base-Base interactions energy: -1553.119 where: short stacking energy: -637.662 Base-Backbone interact. energy: -2.044 local terms energy: -687.249917 where: bonds (distance) C4'-P energy: -123.690 bonds (distance) P-C4' energy: -131.236 flat angles C4'-P-C4' energy: -144.114 flat angles P-C4'-P energy: -82.293 tors. eta vs tors. theta energy: -205.917 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2212.016337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.016337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.481922 (E_RNA) where: Base-Base interactions energy: -1535.441 where: short stacking energy: -659.119 Base-Backbone interact. energy: -2.741 local terms energy: -675.300734 where: bonds (distance) C4'-P energy: -124.511 bonds (distance) P-C4' energy: -111.149 flat angles C4'-P-C4' energy: -144.845 flat angles P-C4'-P energy: -88.018 tors. eta vs tors. theta energy: -206.778 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2076.913581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.572630 (E_RNA) where: Base-Base interactions energy: -1437.832 where: short stacking energy: -616.870 Base-Backbone interact. energy: -1.741 local terms energy: -640.000355 where: bonds (distance) C4'-P energy: -108.874 bonds (distance) P-C4' energy: -104.480 flat angles C4'-P-C4' energy: -140.654 flat angles P-C4'-P energy: -98.806 tors. eta vs tors. theta energy: -187.186 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1985.870391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.870391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.855345 (E_RNA) where: Base-Base interactions energy: -1405.974 where: short stacking energy: -580.163 Base-Backbone interact. energy: -0.407 local terms energy: -583.474512 where: bonds (distance) C4'-P energy: -106.452 bonds (distance) P-C4' energy: -104.319 flat angles C4'-P-C4' energy: -121.955 flat angles P-C4'-P energy: -74.369 tors. eta vs tors. theta energy: -176.378 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: 9 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1955.129797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.129797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.240520 (E_RNA) where: Base-Base interactions energy: -1325.878 where: short stacking energy: -557.131 Base-Backbone interact. energy: -1.468 local terms energy: -630.894501 where: bonds (distance) C4'-P energy: -113.517 bonds (distance) P-C4' energy: -112.150 flat angles C4'-P-C4' energy: -136.110 flat angles P-C4'-P energy: -88.388 tors. eta vs tors. theta energy: -180.728 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1871.719164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.719164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.428623 (E_RNA) where: Base-Base interactions energy: -1300.942 where: short stacking energy: -537.010 Base-Backbone interact. energy: -2.654 local terms energy: -570.832106 where: bonds (distance) C4'-P energy: -107.768 bonds (distance) P-C4' energy: -104.195 flat angles C4'-P-C4' energy: -114.586 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -163.965 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: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1741.504246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.504246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.220431 (E_RNA) where: Base-Base interactions energy: -1197.526 where: short stacking energy: -476.349 Base-Backbone interact. energy: -1.266 local terms energy: -545.428241 where: bonds (distance) C4'-P energy: -92.460 bonds (distance) P-C4' energy: -112.094 flat angles C4'-P-C4' energy: -115.951 flat angles P-C4'-P energy: -79.095 tors. eta vs tors. theta energy: -145.827 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1685.762530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.762530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.594349 (E_RNA) where: Base-Base interactions energy: -1132.660 where: short stacking energy: -466.365 Base-Backbone interact. energy: -3.824 local terms energy: -553.109989 where: bonds (distance) C4'-P energy: -103.507 bonds (distance) P-C4' energy: -99.664 flat angles C4'-P-C4' energy: -128.500 flat angles P-C4'-P energy: -72.862 tors. eta vs tors. theta energy: -148.577 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1616.846008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.846008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.969616 (E_RNA) where: Base-Base interactions energy: -1116.747 where: short stacking energy: -472.388 Base-Backbone interact. energy: -0.673 local terms energy: -501.549605 where: bonds (distance) C4'-P energy: -94.519 bonds (distance) P-C4' energy: -102.551 flat angles C4'-P-C4' energy: -102.498 flat angles P-C4'-P energy: -70.974 tors. eta vs tors. theta energy: -131.008 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: 449 Temperature: 1.350000 Total energy: -1460.678793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.678793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.603425 (E_RNA) where: Base-Base interactions energy: -1000.074 where: short stacking energy: -394.754 Base-Backbone interact. energy: -2.677 local terms energy: -465.852427 where: bonds (distance) C4'-P energy: -95.363 bonds (distance) P-C4' energy: -98.686 flat angles C4'-P-C4' energy: -104.289 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -105.939 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2221.512902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.512902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.870837 (E_RNA) where: Base-Base interactions energy: -1518.520 where: short stacking energy: -632.178 Base-Backbone interact. energy: -4.763 local terms energy: -700.587896 where: bonds (distance) C4'-P energy: -120.075 bonds (distance) P-C4' energy: -119.559 flat angles C4'-P-C4' energy: -145.013 flat angles P-C4'-P energy: -105.200 tors. eta vs tors. theta energy: -210.740 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2213.292048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.292048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.868698 (E_RNA) where: Base-Base interactions energy: -1516.327 where: short stacking energy: -641.921 Base-Backbone interact. energy: -2.636 local terms energy: -698.906528 where: bonds (distance) C4'-P energy: -126.757 bonds (distance) P-C4' energy: -127.856 flat angles C4'-P-C4' energy: -145.056 flat angles P-C4'-P energy: -89.276 tors. eta vs tors. theta energy: -209.961 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2092.740727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.740727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.879213 (E_RNA) where: Base-Base interactions energy: -1432.564 where: short stacking energy: -581.385 Base-Backbone interact. energy: -2.147 local terms energy: -662.168504 where: bonds (distance) C4'-P energy: -131.810 bonds (distance) P-C4' energy: -120.373 flat angles C4'-P-C4' energy: -134.203 flat angles P-C4'-P energy: -82.159 tors. eta vs tors. theta energy: -193.624 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1972.410365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.410365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.084074 (E_RNA) where: Base-Base interactions energy: -1368.759 where: short stacking energy: -555.952 Base-Backbone interact. energy: 3.858 local terms energy: -611.182328 where: bonds (distance) C4'-P energy: -104.474 bonds (distance) P-C4' energy: -122.270 flat angles C4'-P-C4' energy: -135.024 flat angles P-C4'-P energy: -80.508 tors. eta vs tors. theta energy: -168.907 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1919.421414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.421414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.317039 (E_RNA) where: Base-Base interactions energy: -1329.996 where: short stacking energy: -569.492 Base-Backbone interact. energy: -1.755 local terms energy: -591.566062 where: bonds (distance) C4'-P energy: -109.448 bonds (distance) P-C4' energy: -93.269 flat angles C4'-P-C4' energy: -129.776 flat angles P-C4'-P energy: -71.505 tors. eta vs tors. theta energy: -187.568 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: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1847.310707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.310707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.965626 (E_RNA) where: Base-Base interactions energy: -1268.970 where: short stacking energy: -535.450 Base-Backbone interact. energy: -1.081 local terms energy: -580.915368 where: bonds (distance) C4'-P energy: -94.945 bonds (distance) P-C4' energy: -105.889 flat angles C4'-P-C4' energy: -130.461 flat angles P-C4'-P energy: -84.525 tors. eta vs tors. theta energy: -165.096 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1743.818603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.818603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.654969 (E_RNA) where: Base-Base interactions energy: -1183.004 where: short stacking energy: -511.686 Base-Backbone interact. energy: -0.310 local terms energy: -567.340654 where: bonds (distance) C4'-P energy: -101.609 bonds (distance) P-C4' energy: -111.560 flat angles C4'-P-C4' energy: -117.353 flat angles P-C4'-P energy: -76.376 tors. eta vs tors. theta energy: -160.444 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: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1648.498055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.498055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.272728 (E_RNA) where: Base-Base interactions energy: -1135.380 where: short stacking energy: -485.745 Base-Backbone interact. energy: -5.476 local terms energy: -514.417196 where: bonds (distance) C4'-P energy: -94.350 bonds (distance) P-C4' energy: -86.400 flat angles C4'-P-C4' energy: -112.842 flat angles P-C4'-P energy: -70.255 tors. eta vs tors. theta energy: -150.571 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1606.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.994469 (E_RNA) where: Base-Base interactions energy: -1107.723 where: short stacking energy: -470.843 Base-Backbone interact. energy: -1.596 local terms energy: -501.676121 where: bonds (distance) C4'-P energy: -95.893 bonds (distance) P-C4' energy: -100.005 flat angles C4'-P-C4' energy: -99.788 flat angles P-C4'-P energy: -61.861 tors. eta vs tors. theta energy: -144.129 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1428.473483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.473483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.273426 (E_RNA) where: Base-Base interactions energy: -987.835 where: short stacking energy: -409.512 Base-Backbone interact. energy: -2.569 local terms energy: -445.870267 where: bonds (distance) C4'-P energy: -81.829 bonds (distance) P-C4' energy: -96.173 flat angles C4'-P-C4' energy: -103.337 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -116.451 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: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2236.093154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.093154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.893253 (E_RNA) where: Base-Base interactions energy: -1557.617 where: short stacking energy: -631.758 Base-Backbone interact. energy: -1.210 local terms energy: -679.066295 where: bonds (distance) C4'-P energy: -123.670 bonds (distance) P-C4' energy: -119.308 flat angles C4'-P-C4' energy: -143.086 flat angles P-C4'-P energy: -94.053 tors. eta vs tors. theta energy: -198.949 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2204.485507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.485507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.262469 (E_RNA) where: Base-Base interactions energy: -1529.355 where: short stacking energy: -645.102 Base-Backbone interact. energy: -0.668 local terms energy: -676.239434 where: bonds (distance) C4'-P energy: -120.421 bonds (distance) P-C4' energy: -119.219 flat angles C4'-P-C4' energy: -145.676 flat angles P-C4'-P energy: -93.701 tors. eta vs tors. theta energy: -197.223 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2065.344501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.344501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.889367 (E_RNA) where: Base-Base interactions energy: -1419.032 where: short stacking energy: -582.410 Base-Backbone interact. energy: -2.688 local terms energy: -646.169608 where: bonds (distance) C4'-P energy: -126.245 bonds (distance) P-C4' energy: -125.472 flat angles C4'-P-C4' energy: -128.332 flat angles P-C4'-P energy: -76.627 tors. eta vs tors. theta energy: -189.493 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1976.955001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.955001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.566963 (E_RNA) where: Base-Base interactions energy: -1370.251 where: short stacking energy: -552.305 Base-Backbone interact. energy: 1.363 local terms energy: -610.678891 where: bonds (distance) C4'-P energy: -105.588 bonds (distance) P-C4' energy: -112.574 flat angles C4'-P-C4' energy: -142.236 flat angles P-C4'-P energy: -73.151 tors. eta vs tors. theta energy: -177.130 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1888.291867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.291867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.282430 (E_RNA) where: Base-Base interactions energy: -1282.009 where: short stacking energy: -548.919 Base-Backbone interact. energy: -3.888 local terms energy: -606.385082 where: bonds (distance) C4'-P energy: -93.389 bonds (distance) P-C4' energy: -114.143 flat angles C4'-P-C4' energy: -135.354 flat angles P-C4'-P energy: -89.839 tors. eta vs tors. theta energy: -173.660 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1850.596677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.596677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.084472 (E_RNA) where: Base-Base interactions energy: -1273.726 where: short stacking energy: -518.905 Base-Backbone interact. energy: -1.435 local terms energy: -577.922744 where: bonds (distance) C4'-P energy: -108.477 bonds (distance) P-C4' energy: -96.339 flat angles C4'-P-C4' energy: -121.929 flat angles P-C4'-P energy: -89.799 tors. eta vs tors. theta energy: -161.379 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1719.149498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.149498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.792108 (E_RNA) where: Base-Base interactions energy: -1178.873 where: short stacking energy: -489.962 Base-Backbone interact. energy: 1.619 local terms energy: -545.538377 where: bonds (distance) C4'-P energy: -94.598 bonds (distance) P-C4' energy: -88.508 flat angles C4'-P-C4' energy: -134.232 flat angles P-C4'-P energy: -82.788 tors. eta vs tors. theta energy: -145.412 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1673.617573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.617573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.007734 (E_RNA) where: Base-Base interactions energy: -1155.903 where: short stacking energy: -466.957 Base-Backbone interact. energy: 0.059 local terms energy: -521.163907 where: bonds (distance) C4'-P energy: -105.900 bonds (distance) P-C4' energy: -86.296 flat angles C4'-P-C4' energy: -120.901 flat angles P-C4'-P energy: -74.081 tors. eta vs tors. theta energy: -133.987 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1569.345000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.345000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.800133 (E_RNA) where: Base-Base interactions energy: -1079.076 where: short stacking energy: -435.743 Base-Backbone interact. energy: -1.183 local terms energy: -492.540249 where: bonds (distance) C4'-P energy: -79.155 bonds (distance) P-C4' energy: -94.754 flat angles C4'-P-C4' energy: -107.060 flat angles P-C4'-P energy: -84.961 tors. eta vs tors. theta energy: -126.610 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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1469.211727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.211727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.663252 (E_RNA) where: Base-Base interactions energy: -1013.402 where: short stacking energy: -402.963 Base-Backbone interact. energy: -1.172 local terms energy: -467.088977 where: bonds (distance) C4'-P energy: -88.942 bonds (distance) P-C4' energy: -104.326 flat angles C4'-P-C4' energy: -95.292 flat angles P-C4'-P energy: -63.585 tors. eta vs tors. theta energy: -114.945 Dist. restrs. and SS energy: 12.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2240.939070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.939070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.680018 (E_RNA) where: Base-Base interactions energy: -1556.071 where: short stacking energy: -650.662 Base-Backbone interact. energy: 3.670 local terms energy: -691.278815 where: bonds (distance) C4'-P energy: -109.374 bonds (distance) P-C4' energy: -126.219 flat angles C4'-P-C4' energy: -147.648 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -210.604 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2174.483224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.483224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.123267 (E_RNA) where: Base-Base interactions energy: -1505.088 where: short stacking energy: -632.610 Base-Backbone interact. energy: -1.622 local terms energy: -671.413407 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -125.688 flat angles C4'-P-C4' energy: -138.632 flat angles P-C4'-P energy: -87.199 tors. eta vs tors. theta energy: -196.023 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2100.551473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.551473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.808556 (E_RNA) where: Base-Base interactions energy: -1454.695 where: short stacking energy: -611.000 Base-Backbone interact. energy: 2.734 local terms energy: -650.848076 where: bonds (distance) C4'-P energy: -122.974 bonds (distance) P-C4' energy: -120.642 flat angles C4'-P-C4' energy: -132.638 flat angles P-C4'-P energy: -84.167 tors. eta vs tors. theta energy: -190.428 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1971.048127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.048127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.443586 (E_RNA) where: Base-Base interactions energy: -1363.761 where: short stacking energy: -572.000 Base-Backbone interact. energy: -1.279 local terms energy: -609.404218 where: bonds (distance) C4'-P energy: -111.187 bonds (distance) P-C4' energy: -82.739 flat angles C4'-P-C4' energy: -142.255 flat angles P-C4'-P energy: -87.807 tors. eta vs tors. theta energy: -185.416 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1909.060832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.060832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.369490 (E_RNA) where: Base-Base interactions energy: -1314.640 where: short stacking energy: -558.489 Base-Backbone interact. energy: -2.414 local terms energy: -596.314613 where: bonds (distance) C4'-P energy: -120.199 bonds (distance) P-C4' energy: -111.567 flat angles C4'-P-C4' energy: -128.552 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: -166.295 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1868.120112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.120112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.557700 (E_RNA) where: Base-Base interactions energy: -1289.670 where: short stacking energy: -543.990 Base-Backbone interact. energy: -0.927 local terms energy: -582.960431 where: bonds (distance) C4'-P energy: -87.896 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -132.846 flat angles P-C4'-P energy: -80.920 tors. eta vs tors. theta energy: -167.911 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1693.719999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.719999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.950350 (E_RNA) where: Base-Base interactions energy: -1157.500 where: short stacking energy: -471.261 Base-Backbone interact. energy: -0.390 local terms energy: -540.060575 where: bonds (distance) C4'-P energy: -95.836 bonds (distance) P-C4' energy: -113.108 flat angles C4'-P-C4' energy: -114.362 flat angles P-C4'-P energy: -74.666 tors. eta vs tors. theta energy: -142.088 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1648.148391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.148391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.219969 (E_RNA) where: Base-Base interactions energy: -1121.306 where: short stacking energy: -454.698 Base-Backbone interact. energy: -3.181 local terms energy: -526.732528 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -97.641 flat angles C4'-P-C4' energy: -121.078 flat angles P-C4'-P energy: -83.018 tors. eta vs tors. theta energy: -129.682 Dist. restrs. and SS energy: 3.072 (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: 452 Temperature: 1.300000 Total energy: -1494.198612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.198612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.124877 (E_RNA) where: Base-Base interactions energy: -1027.539 where: short stacking energy: -420.444 Base-Backbone interact. energy: -0.061 local terms energy: -473.524816 where: bonds (distance) C4'-P energy: -80.307 bonds (distance) P-C4' energy: -101.309 flat angles C4'-P-C4' energy: -105.249 flat angles P-C4'-P energy: -62.219 tors. eta vs tors. theta energy: -124.442 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1527.256257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.256257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.683109 (E_RNA) where: Base-Base interactions energy: -1070.399 where: short stacking energy: -455.295 Base-Backbone interact. energy: 3.091 local terms energy: -463.375355 where: bonds (distance) C4'-P energy: -101.365 bonds (distance) P-C4' energy: -84.497 flat angles C4'-P-C4' energy: -106.817 flat angles P-C4'-P energy: -54.923 tors. eta vs tors. theta energy: -115.774 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: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2239.372511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.372511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.698483 (E_RNA) where: Base-Base interactions energy: -1565.664 where: short stacking energy: -661.871 Base-Backbone interact. energy: -4.056 local terms energy: -675.978925 where: bonds (distance) C4'-P energy: -112.388 bonds (distance) P-C4' energy: -117.823 flat angles C4'-P-C4' energy: -136.209 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -214.254 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2173.411589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.411589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.320747 (E_RNA) where: Base-Base interactions energy: -1522.485 where: short stacking energy: -625.978 Base-Backbone interact. energy: -1.974 local terms energy: -650.861912 where: bonds (distance) C4'-P energy: -109.408 bonds (distance) P-C4' energy: -129.629 flat angles C4'-P-C4' energy: -141.982 flat angles P-C4'-P energy: -71.658 tors. eta vs tors. theta energy: -198.185 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2121.336504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.336504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.647985 (E_RNA) where: Base-Base interactions energy: -1478.949 where: short stacking energy: -600.894 Base-Backbone interact. energy: -3.724 local terms energy: -641.975282 where: bonds (distance) C4'-P energy: -105.345 bonds (distance) P-C4' energy: -128.269 flat angles C4'-P-C4' energy: -127.805 flat angles P-C4'-P energy: -89.917 tors. eta vs tors. theta energy: -190.639 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1982.442306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.442306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.533668 (E_RNA) where: Base-Base interactions energy: -1357.507 where: short stacking energy: -564.234 Base-Backbone interact. energy: -1.208 local terms energy: -625.818457 where: bonds (distance) C4'-P energy: -116.608 bonds (distance) P-C4' energy: -115.881 flat angles C4'-P-C4' energy: -134.751 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -176.719 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1921.123776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.123776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.171611 (E_RNA) where: Base-Base interactions energy: -1335.375 where: short stacking energy: -539.493 Base-Backbone interact. energy: -2.506 local terms energy: -588.290777 where: bonds (distance) C4'-P energy: -95.454 bonds (distance) P-C4' energy: -116.288 flat angles C4'-P-C4' energy: -119.894 flat angles P-C4'-P energy: -82.693 tors. eta vs tors. theta energy: -173.962 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1839.356974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.356974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.997265 (E_RNA) where: Base-Base interactions energy: -1256.904 where: short stacking energy: -531.053 Base-Backbone interact. energy: -0.686 local terms energy: -583.406601 where: bonds (distance) C4'-P energy: -95.578 bonds (distance) P-C4' energy: -109.433 flat angles C4'-P-C4' energy: -127.183 flat angles P-C4'-P energy: -90.816 tors. eta vs tors. theta energy: -160.396 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1761.078614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.078614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.808376 (E_RNA) where: Base-Base interactions energy: -1218.373 where: short stacking energy: -507.455 Base-Backbone interact. energy: -1.311 local terms energy: -544.125200 where: bonds (distance) C4'-P energy: -82.463 bonds (distance) P-C4' energy: -106.345 flat angles C4'-P-C4' energy: -95.710 flat angles P-C4'-P energy: -93.990 tors. eta vs tors. theta energy: -165.618 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1634.447330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.447330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.863165 (E_RNA) where: Base-Base interactions energy: -1106.869 where: short stacking energy: -464.124 Base-Backbone interact. energy: 0.660 local terms energy: -536.653974 where: bonds (distance) C4'-P energy: -102.674 bonds (distance) P-C4' energy: -97.051 flat angles C4'-P-C4' energy: -132.476 flat angles P-C4'-P energy: -70.111 tors. eta vs tors. theta energy: -134.342 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1556.270780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.270780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.441358 (E_RNA) where: Base-Base interactions energy: -1079.398 where: short stacking energy: -428.306 Base-Backbone interact. energy: -0.558 local terms energy: -483.485976 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -79.279 flat angles C4'-P-C4' energy: -113.268 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -132.855 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1518.529899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.529899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.427130 (E_RNA) where: Base-Base interactions energy: -1038.983 where: short stacking energy: -435.134 Base-Backbone interact. energy: -1.859 local terms energy: -490.584541 where: bonds (distance) C4'-P energy: -91.388 bonds (distance) P-C4' energy: -99.221 flat angles C4'-P-C4' energy: -111.394 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: 12.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2245.514229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.514229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.682601 (E_RNA) where: Base-Base interactions energy: -1534.947 where: short stacking energy: -629.919 Base-Backbone interact. energy: -3.956 local terms energy: -709.780002 where: bonds (distance) C4'-P energy: -135.065 bonds (distance) P-C4' energy: -121.481 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -105.455 tors. eta vs tors. theta energy: -209.854 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2182.116435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.116435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.157865 (E_RNA) where: Base-Base interactions energy: -1497.466 where: short stacking energy: -654.152 Base-Backbone interact. energy: -2.182 local terms energy: -684.509108 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -124.552 flat angles C4'-P-C4' energy: -136.598 flat angles P-C4'-P energy: -97.827 tors. eta vs tors. theta energy: -212.254 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2072.597959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.597959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.290444 (E_RNA) where: Base-Base interactions energy: -1431.399 where: short stacking energy: -586.121 Base-Backbone interact. energy: -2.850 local terms energy: -645.041841 where: bonds (distance) C4'-P energy: -113.792 bonds (distance) P-C4' energy: -116.712 flat angles C4'-P-C4' energy: -130.981 flat angles P-C4'-P energy: -91.070 tors. eta vs tors. theta energy: -192.487 Dist. restrs. and SS energy: 6.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1966.366323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.366323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.067347 (E_RNA) where: Base-Base interactions energy: -1340.015 where: short stacking energy: -573.768 Base-Backbone interact. energy: -0.808 local terms energy: -628.244668 where: bonds (distance) C4'-P energy: -123.039 bonds (distance) P-C4' energy: -109.943 flat angles C4'-P-C4' energy: -127.609 flat angles P-C4'-P energy: -89.866 tors. eta vs tors. theta energy: -177.788 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1961.008796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.008796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.586775 (E_RNA) where: Base-Base interactions energy: -1361.413 where: short stacking energy: -559.908 Base-Backbone interact. energy: -0.358 local terms energy: -603.815452 where: bonds (distance) C4'-P energy: -115.106 bonds (distance) P-C4' energy: -104.715 flat angles C4'-P-C4' energy: -123.583 flat angles P-C4'-P energy: -80.557 tors. eta vs tors. theta energy: -179.855 Dist. restrs. and SS energy: 4.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1879.496004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.496004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.234453 (E_RNA) where: Base-Base interactions energy: -1276.319 where: short stacking energy: -555.817 Base-Backbone interact. energy: 3.174 local terms energy: -609.089842 where: bonds (distance) C4'-P energy: -114.382 bonds (distance) P-C4' energy: -108.227 flat angles C4'-P-C4' energy: -120.035 flat angles P-C4'-P energy: -85.739 tors. eta vs tors. theta energy: -180.707 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: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1709.252904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.252904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.650486 (E_RNA) where: Base-Base interactions energy: -1177.072 where: short stacking energy: -494.300 Base-Backbone interact. energy: -2.097 local terms energy: -532.480791 where: bonds (distance) C4'-P energy: -88.211 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -123.287 flat angles P-C4'-P energy: -72.877 tors. eta vs tors. theta energy: -142.469 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: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1637.641398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.641398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.819366 (E_RNA) where: Base-Base interactions energy: -1112.909 where: short stacking energy: -455.515 Base-Backbone interact. energy: -1.687 local terms energy: -525.223553 where: bonds (distance) C4'-P energy: -93.953 bonds (distance) P-C4' energy: -107.125 flat angles C4'-P-C4' energy: -118.853 flat angles P-C4'-P energy: -76.635 tors. eta vs tors. theta energy: -128.657 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: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1547.331523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.331523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.738235 (E_RNA) where: Base-Base interactions energy: -1038.340 where: short stacking energy: -439.860 Base-Backbone interact. energy: 2.672 local terms energy: -520.070221 where: bonds (distance) C4'-P energy: -107.704 bonds (distance) P-C4' energy: -97.155 flat angles C4'-P-C4' energy: -100.448 flat angles P-C4'-P energy: -81.349 tors. eta vs tors. theta energy: -133.414 Dist. restrs. and SS energy: 8.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1504.283158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.977309 (E_RNA) where: Base-Base interactions energy: -1036.932 where: short stacking energy: -433.027 Base-Backbone interact. energy: 0.100 local terms energy: -469.145406 where: bonds (distance) C4'-P energy: -96.744 bonds (distance) P-C4' energy: -107.808 flat angles C4'-P-C4' energy: -92.802 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -101.750 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: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2248.665407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.665407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.518034 (E_RNA) where: Base-Base interactions energy: -1541.310 where: short stacking energy: -653.983 Base-Backbone interact. energy: -1.747 local terms energy: -709.460532 where: bonds (distance) C4'-P energy: -108.377 bonds (distance) P-C4' energy: -126.485 flat angles C4'-P-C4' energy: -155.533 flat angles P-C4'-P energy: -108.243 tors. eta vs tors. theta energy: -210.822 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2176.810302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.810302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.326201 (E_RNA) where: Base-Base interactions energy: -1495.640 where: short stacking energy: -607.737 Base-Backbone interact. energy: -0.299 local terms energy: -684.387571 where: bonds (distance) C4'-P energy: -115.264 bonds (distance) P-C4' energy: -137.197 flat angles C4'-P-C4' energy: -130.013 flat angles P-C4'-P energy: -103.758 tors. eta vs tors. theta energy: -198.155 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2090.129174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.129174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.525881 (E_RNA) where: Base-Base interactions energy: -1455.036 where: short stacking energy: -579.521 Base-Backbone interact. energy: -1.603 local terms energy: -635.887057 where: bonds (distance) C4'-P energy: -110.331 bonds (distance) P-C4' energy: -110.800 flat angles C4'-P-C4' energy: -131.491 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -195.768 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1986.581539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.581539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.378480 (E_RNA) where: Base-Base interactions energy: -1377.420 where: short stacking energy: -566.420 Base-Backbone interact. energy: 0.838 local terms energy: -614.796113 where: bonds (distance) C4'-P energy: -123.395 bonds (distance) P-C4' energy: -114.091 flat angles C4'-P-C4' energy: -122.481 flat angles P-C4'-P energy: -78.738 tors. eta vs tors. theta energy: -176.092 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1959.960374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.960374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.509296 (E_RNA) where: Base-Base interactions energy: -1333.932 where: short stacking energy: -553.963 Base-Backbone interact. energy: -3.068 local terms energy: -628.509102 where: bonds (distance) C4'-P energy: -112.588 bonds (distance) P-C4' energy: -122.510 flat angles C4'-P-C4' energy: -117.710 flat angles P-C4'-P energy: -89.265 tors. eta vs tors. theta energy: -186.435 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: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1831.019761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.019761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.358526 (E_RNA) where: Base-Base interactions energy: -1244.206 where: short stacking energy: -543.036 Base-Backbone interact. energy: 0.084 local terms energy: -590.235646 where: bonds (distance) C4'-P energy: -110.442 bonds (distance) P-C4' energy: -100.073 flat angles C4'-P-C4' energy: -121.110 flat angles P-C4'-P energy: -88.984 tors. eta vs tors. theta energy: -169.627 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1738.247647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.247647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.699447 (E_RNA) where: Base-Base interactions energy: -1211.957 where: short stacking energy: -483.469 Base-Backbone interact. energy: -0.287 local terms energy: -529.455362 where: bonds (distance) C4'-P energy: -98.371 bonds (distance) P-C4' energy: -93.087 flat angles C4'-P-C4' energy: -97.260 flat angles P-C4'-P energy: -77.519 tors. eta vs tors. theta energy: -163.219 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: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1599.984337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.984337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.302579 (E_RNA) where: Base-Base interactions energy: -1099.904 where: short stacking energy: -454.120 Base-Backbone interact. energy: 0.302 local terms energy: -504.701086 where: bonds (distance) C4'-P energy: -99.382 bonds (distance) P-C4' energy: -93.426 flat angles C4'-P-C4' energy: -108.141 flat angles P-C4'-P energy: -71.759 tors. eta vs tors. theta energy: -131.993 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1531.736821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.736821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.124783 (E_RNA) where: Base-Base interactions energy: -1045.199 where: short stacking energy: -428.504 Base-Backbone interact. energy: 1.384 local terms energy: -491.309485 where: bonds (distance) C4'-P energy: -91.052 bonds (distance) P-C4' energy: -106.445 flat angles C4'-P-C4' energy: -108.412 flat angles P-C4'-P energy: -68.846 tors. eta vs tors. theta energy: -116.553 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1494.650819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.847397 (E_RNA) where: Base-Base interactions energy: -1016.657 where: short stacking energy: -424.813 Base-Backbone interact. energy: 2.412 local terms energy: -484.602824 where: bonds (distance) C4'-P energy: -105.473 bonds (distance) P-C4' energy: -71.143 flat angles C4'-P-C4' energy: -115.539 flat angles P-C4'-P energy: -60.039 tors. eta vs tors. theta energy: -132.409 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: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2241.932642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.932642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.852546 (E_RNA) where: Base-Base interactions energy: -1556.737 where: short stacking energy: -665.045 Base-Backbone interact. energy: -2.758 local terms energy: -685.357616 where: bonds (distance) C4'-P energy: -112.468 bonds (distance) P-C4' energy: -123.185 flat angles C4'-P-C4' energy: -142.498 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -209.864 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2191.050547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.050547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.401262 (E_RNA) where: Base-Base interactions energy: -1508.318 where: short stacking energy: -615.380 Base-Backbone interact. energy: -4.525 local terms energy: -680.558033 where: bonds (distance) C4'-P energy: -121.244 bonds (distance) P-C4' energy: -117.214 flat angles C4'-P-C4' energy: -142.268 flat angles P-C4'-P energy: -97.489 tors. eta vs tors. theta energy: -202.343 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2069.034751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.034751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.624484 (E_RNA) where: Base-Base interactions energy: -1435.715 where: short stacking energy: -605.874 Base-Backbone interact. energy: -2.206 local terms energy: -636.703869 where: bonds (distance) C4'-P energy: -104.280 bonds (distance) P-C4' energy: -122.671 flat angles C4'-P-C4' energy: -132.533 flat angles P-C4'-P energy: -88.451 tors. eta vs tors. theta energy: -188.770 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1994.093173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.093173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.763857 (E_RNA) where: Base-Base interactions energy: -1391.662 where: short stacking energy: -578.682 Base-Backbone interact. energy: -4.389 local terms energy: -600.713325 where: bonds (distance) C4'-P energy: -112.320 bonds (distance) P-C4' energy: -104.974 flat angles C4'-P-C4' energy: -123.164 flat angles P-C4'-P energy: -77.082 tors. eta vs tors. theta energy: -183.174 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1979.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.833340 (E_RNA) where: Base-Base interactions energy: -1361.021 where: short stacking energy: -572.569 Base-Backbone interact. energy: 1.274 local terms energy: -624.085796 where: bonds (distance) C4'-P energy: -103.295 bonds (distance) P-C4' energy: -130.048 flat angles C4'-P-C4' energy: -117.829 flat angles P-C4'-P energy: -91.653 tors. eta vs tors. theta energy: -181.261 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1808.408738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.408738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.709607 (E_RNA) where: Base-Base interactions energy: -1216.073 where: short stacking energy: -521.919 Base-Backbone interact. energy: -1.014 local terms energy: -593.622056 where: bonds (distance) C4'-P energy: -105.108 bonds (distance) P-C4' energy: -101.061 flat angles C4'-P-C4' energy: -136.073 flat angles P-C4'-P energy: -79.639 tors. eta vs tors. theta energy: -171.741 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: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1735.208775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.208775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.506429 (E_RNA) where: Base-Base interactions energy: -1196.527 where: short stacking energy: -508.304 Base-Backbone interact. energy: -1.172 local terms energy: -540.807603 where: bonds (distance) C4'-P energy: -102.262 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -119.224 flat angles P-C4'-P energy: -70.146 tors. eta vs tors. theta energy: -142.558 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: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1634.986956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.986956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.037486 (E_RNA) where: Base-Base interactions energy: -1118.091 where: short stacking energy: -454.272 Base-Backbone interact. energy: -0.773 local terms energy: -519.174172 where: bonds (distance) C4'-P energy: -110.494 bonds (distance) P-C4' energy: -102.621 flat angles C4'-P-C4' energy: -102.135 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -138.982 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1574.785191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.785191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.715303 (E_RNA) where: Base-Base interactions energy: -1081.157 where: short stacking energy: -447.249 Base-Backbone interact. energy: 0.519 local terms energy: -498.077619 where: bonds (distance) C4'-P energy: -107.458 bonds (distance) P-C4' energy: -111.607 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -45.113 tors. eta vs tors. theta energy: -131.268 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: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1530.499937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.499937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.738875 (E_RNA) where: Base-Base interactions energy: -1033.858 where: short stacking energy: -417.611 Base-Backbone interact. energy: -3.992 local terms energy: -501.888245 where: bonds (distance) C4'-P energy: -95.148 bonds (distance) P-C4' energy: -110.259 flat angles C4'-P-C4' energy: -108.134 flat angles P-C4'-P energy: -53.361 tors. eta vs tors. theta energy: -134.986 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2261.138550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.138550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.946504 (E_RNA) where: Base-Base interactions energy: -1558.372 where: short stacking energy: -675.648 Base-Backbone interact. energy: -3.195 local terms energy: -702.379395 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -129.823 flat angles C4'-P-C4' energy: -148.558 flat angles P-C4'-P energy: -84.341 tors. eta vs tors. theta energy: -210.182 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2164.956221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.956221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.476625 (E_RNA) where: Base-Base interactions energy: -1497.632 where: short stacking energy: -615.388 Base-Backbone interact. energy: -2.014 local terms energy: -666.831010 where: bonds (distance) C4'-P energy: -117.661 bonds (distance) P-C4' energy: -112.429 flat angles C4'-P-C4' energy: -136.544 flat angles P-C4'-P energy: -100.807 tors. eta vs tors. theta energy: -199.390 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2070.489311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.489311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.762350 (E_RNA) where: Base-Base interactions energy: -1442.995 where: short stacking energy: -590.046 Base-Backbone interact. energy: -0.795 local terms energy: -627.972012 where: bonds (distance) C4'-P energy: -117.534 bonds (distance) P-C4' energy: -112.625 flat angles C4'-P-C4' energy: -132.325 flat angles P-C4'-P energy: -87.288 tors. eta vs tors. theta energy: -178.201 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1981.895192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.895192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.472382 (E_RNA) where: Base-Base interactions energy: -1370.479 where: short stacking energy: -586.238 Base-Backbone interact. energy: -0.525 local terms energy: -614.468101 where: bonds (distance) C4'-P energy: -113.918 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -124.865 flat angles P-C4'-P energy: -82.291 tors. eta vs tors. theta energy: -177.856 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1948.487102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.487102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.351785 (E_RNA) where: Base-Base interactions energy: -1347.534 where: short stacking energy: -572.932 Base-Backbone interact. energy: -1.058 local terms energy: -602.759691 where: bonds (distance) C4'-P energy: -119.159 bonds (distance) P-C4' energy: -100.512 flat angles C4'-P-C4' energy: -112.889 flat angles P-C4'-P energy: -89.937 tors. eta vs tors. theta energy: -180.263 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1856.709584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.709584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.200544 (E_RNA) where: Base-Base interactions energy: -1278.648 where: short stacking energy: -540.959 Base-Backbone interact. energy: 0.218 local terms energy: -580.770618 where: bonds (distance) C4'-P energy: -100.722 bonds (distance) P-C4' energy: -111.665 flat angles C4'-P-C4' energy: -122.910 flat angles P-C4'-P energy: -89.745 tors. eta vs tors. theta energy: -155.728 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: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1731.625454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.625454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.264594 (E_RNA) where: Base-Base interactions energy: -1197.270 where: short stacking energy: -504.827 Base-Backbone interact. energy: 2.072 local terms energy: -540.066177 where: bonds (distance) C4'-P energy: -81.377 bonds (distance) P-C4' energy: -122.392 flat angles C4'-P-C4' energy: -129.320 flat angles P-C4'-P energy: -54.657 tors. eta vs tors. theta energy: -152.320 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1657.859934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.859934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.947349 (E_RNA) where: Base-Base interactions energy: -1151.500 where: short stacking energy: -483.502 Base-Backbone interact. energy: 5.257 local terms energy: -513.704622 where: bonds (distance) C4'-P energy: -82.214 bonds (distance) P-C4' energy: -96.563 flat angles C4'-P-C4' energy: -119.702 flat angles P-C4'-P energy: -69.396 tors. eta vs tors. theta energy: -145.829 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: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1581.894265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.894265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.964256 (E_RNA) where: Base-Base interactions energy: -1082.148 where: short stacking energy: -442.705 Base-Backbone interact. energy: -0.834 local terms energy: -501.982209 where: bonds (distance) C4'-P energy: -99.432 bonds (distance) P-C4' energy: -95.746 flat angles C4'-P-C4' energy: -106.470 flat angles P-C4'-P energy: -85.176 tors. eta vs tors. theta energy: -115.158 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: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1492.633221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.633221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.841275 (E_RNA) where: Base-Base interactions energy: -1000.518 where: short stacking energy: -412.578 Base-Backbone interact. energy: 2.411 local terms energy: -498.734121 where: bonds (distance) C4'-P energy: -91.343 bonds (distance) P-C4' energy: -93.926 flat angles C4'-P-C4' energy: -112.308 flat angles P-C4'-P energy: -84.411 tors. eta vs tors. theta energy: -116.746 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2245.684210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.684210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.731199 (E_RNA) where: Base-Base interactions energy: -1552.595 where: short stacking energy: -660.762 Base-Backbone interact. energy: -1.441 local terms energy: -693.694831 where: bonds (distance) C4'-P energy: -127.376 bonds (distance) P-C4' energy: -119.216 flat angles C4'-P-C4' energy: -136.302 flat angles P-C4'-P energy: -93.754 tors. eta vs tors. theta energy: -217.046 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2219.642915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.642915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.847231 (E_RNA) where: Base-Base interactions energy: -1543.111 where: short stacking energy: -655.777 Base-Backbone interact. energy: 1.735 local terms energy: -681.470435 where: bonds (distance) C4'-P energy: -125.000 bonds (distance) P-C4' energy: -126.229 flat angles C4'-P-C4' energy: -144.505 flat angles P-C4'-P energy: -85.078 tors. eta vs tors. theta energy: -200.658 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2084.830243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.830243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.150462 (E_RNA) where: Base-Base interactions energy: -1430.680 where: short stacking energy: -581.379 Base-Backbone interact. energy: -3.547 local terms energy: -652.923454 where: bonds (distance) C4'-P energy: -108.144 bonds (distance) P-C4' energy: -120.453 flat angles C4'-P-C4' energy: -141.489 flat angles P-C4'-P energy: -103.825 tors. eta vs tors. theta energy: -179.013 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1930.078637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.078637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.287048 (E_RNA) where: Base-Base interactions energy: -1294.125 where: short stacking energy: -514.094 Base-Backbone interact. energy: -1.403 local terms energy: -639.759328 where: bonds (distance) C4'-P energy: -110.220 bonds (distance) P-C4' energy: -135.424 flat angles C4'-P-C4' energy: -132.554 flat angles P-C4'-P energy: -86.667 tors. eta vs tors. theta energy: -174.894 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1951.187400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.187400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.891479 (E_RNA) where: Base-Base interactions energy: -1356.537 where: short stacking energy: -576.959 Base-Backbone interact. energy: -0.627 local terms energy: -596.727582 where: bonds (distance) C4'-P energy: -102.717 bonds (distance) P-C4' energy: -98.775 flat angles C4'-P-C4' energy: -124.498 flat angles P-C4'-P energy: -88.838 tors. eta vs tors. theta energy: -181.899 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: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1860.518724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.518724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.173099 (E_RNA) where: Base-Base interactions energy: -1269.287 where: short stacking energy: -533.477 Base-Backbone interact. energy: -0.251 local terms energy: -593.635260 where: bonds (distance) C4'-P energy: -126.683 bonds (distance) P-C4' energy: -92.789 flat angles C4'-P-C4' energy: -136.162 flat angles P-C4'-P energy: -79.159 tors. eta vs tors. theta energy: -158.842 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: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1723.606976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.860834 (E_RNA) where: Base-Base interactions energy: -1176.816 where: short stacking energy: -461.239 Base-Backbone interact. energy: -0.436 local terms energy: -549.608637 where: bonds (distance) C4'-P energy: -100.922 bonds (distance) P-C4' energy: -107.502 flat angles C4'-P-C4' energy: -122.746 flat angles P-C4'-P energy: -82.325 tors. eta vs tors. theta energy: -136.115 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1661.993818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.993818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.601260 (E_RNA) where: Base-Base interactions energy: -1123.899 where: short stacking energy: -477.461 Base-Backbone interact. energy: 4.584 local terms energy: -546.285384 where: bonds (distance) C4'-P energy: -104.438 bonds (distance) P-C4' energy: -97.601 flat angles C4'-P-C4' energy: -123.042 flat angles P-C4'-P energy: -74.017 tors. eta vs tors. theta energy: -147.187 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1557.200532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.200532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.596093 (E_RNA) where: Base-Base interactions energy: -1092.221 where: short stacking energy: -455.475 Base-Backbone interact. energy: 0.129 local terms energy: -471.504281 where: bonds (distance) C4'-P energy: -70.565 bonds (distance) P-C4' energy: -87.411 flat angles C4'-P-C4' energy: -123.181 flat angles P-C4'-P energy: -60.980 tors. eta vs tors. theta energy: -129.367 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1601.998920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.998920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.716474 (E_RNA) where: Base-Base interactions energy: -1090.145 where: short stacking energy: -457.690 Base-Backbone interact. energy: 0.704 local terms energy: -515.274865 where: bonds (distance) C4'-P energy: -101.878 bonds (distance) P-C4' energy: -95.391 flat angles C4'-P-C4' energy: -99.678 flat angles P-C4'-P energy: -82.020 tors. eta vs tors. theta energy: -136.308 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2257.027681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.027681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.529598 (E_RNA) where: Base-Base interactions energy: -1550.916 where: short stacking energy: -670.548 Base-Backbone interact. energy: -3.018 local terms energy: -705.595184 where: bonds (distance) C4'-P energy: -124.466 bonds (distance) P-C4' energy: -135.320 flat angles C4'-P-C4' energy: -137.776 flat angles P-C4'-P energy: -92.461 tors. eta vs tors. theta energy: -215.572 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2209.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.412320 (E_RNA) where: Base-Base interactions energy: -1515.358 where: short stacking energy: -632.200 Base-Backbone interact. energy: -1.393 local terms energy: -695.660505 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -123.104 flat angles C4'-P-C4' energy: -137.881 flat angles P-C4'-P energy: -100.831 tors. eta vs tors. theta energy: -210.441 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2071.556552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.556552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.119237 (E_RNA) where: Base-Base interactions energy: -1440.661 where: short stacking energy: -575.404 Base-Backbone interact. energy: 0.289 local terms energy: -634.747592 where: bonds (distance) C4'-P energy: -135.208 bonds (distance) P-C4' energy: -104.409 flat angles C4'-P-C4' energy: -134.944 flat angles P-C4'-P energy: -84.748 tors. eta vs tors. theta energy: -175.439 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1964.842258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.842258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.585960 (E_RNA) where: Base-Base interactions energy: -1338.551 where: short stacking energy: -561.596 Base-Backbone interact. energy: -2.980 local terms energy: -627.055036 where: bonds (distance) C4'-P energy: -114.899 bonds (distance) P-C4' energy: -119.257 flat angles C4'-P-C4' energy: -127.185 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -186.761 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1906.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.861981 (E_RNA) where: Base-Base interactions energy: -1296.893 where: short stacking energy: -544.535 Base-Backbone interact. energy: -3.671 local terms energy: -609.297941 where: bonds (distance) C4'-P energy: -115.091 bonds (distance) P-C4' energy: -97.480 flat angles C4'-P-C4' energy: -140.450 flat angles P-C4'-P energy: -79.371 tors. eta vs tors. theta energy: -176.906 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1893.561995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.561995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.302261 (E_RNA) where: Base-Base interactions energy: -1279.000 where: short stacking energy: -565.585 Base-Backbone interact. energy: -1.531 local terms energy: -614.771697 where: bonds (distance) C4'-P energy: -109.496 bonds (distance) P-C4' energy: -120.823 flat angles C4'-P-C4' energy: -128.917 flat angles P-C4'-P energy: -81.557 tors. eta vs tors. theta energy: -173.978 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: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1783.567746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.567746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.319043 (E_RNA) where: Base-Base interactions energy: -1232.494 where: short stacking energy: -508.962 Base-Backbone interact. energy: -3.279 local terms energy: -555.546238 where: bonds (distance) C4'-P energy: -100.863 bonds (distance) P-C4' energy: -102.893 flat angles C4'-P-C4' energy: -121.384 flat angles P-C4'-P energy: -69.235 tors. eta vs tors. theta energy: -161.171 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1614.322941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.322941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.403860 (E_RNA) where: Base-Base interactions energy: -1091.990 where: short stacking energy: -463.384 Base-Backbone interact. energy: -1.070 local terms energy: -525.343485 where: bonds (distance) C4'-P energy: -91.213 bonds (distance) P-C4' energy: -103.987 flat angles C4'-P-C4' energy: -118.875 flat angles P-C4'-P energy: -71.063 tors. eta vs tors. theta energy: -140.205 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1581.060528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.060528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.228458 (E_RNA) where: Base-Base interactions energy: -1098.675 where: short stacking energy: -451.958 Base-Backbone interact. energy: -1.312 local terms energy: -495.241868 where: bonds (distance) C4'-P energy: -103.063 bonds (distance) P-C4' energy: -93.512 flat angles C4'-P-C4' energy: -101.538 flat angles P-C4'-P energy: -57.511 tors. eta vs tors. theta energy: -139.618 Dist. restrs. and SS energy: 14.168 (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: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1525.679956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.679956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.008030 (E_RNA) where: Base-Base interactions energy: -1026.416 where: short stacking energy: -436.647 Base-Backbone interact. energy: 1.946 local terms energy: -507.538734 where: bonds (distance) C4'-P energy: -91.325 bonds (distance) P-C4' energy: -103.397 flat angles C4'-P-C4' energy: -110.070 flat angles P-C4'-P energy: -82.561 tors. eta vs tors. theta energy: -120.186 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2263.221962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.221962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.884270 (E_RNA) where: Base-Base interactions energy: -1559.840 where: short stacking energy: -678.285 Base-Backbone interact. energy: -1.466 local terms energy: -705.578062 where: bonds (distance) C4'-P energy: -131.860 bonds (distance) P-C4' energy: -119.572 flat angles C4'-P-C4' energy: -140.460 flat angles P-C4'-P energy: -102.566 tors. eta vs tors. theta energy: -211.120 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2206.545259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.545259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.289244 (E_RNA) where: Base-Base interactions energy: -1547.961 where: short stacking energy: -622.133 Base-Backbone interact. energy: 1.269 local terms energy: -662.597219 where: bonds (distance) C4'-P energy: -106.089 bonds (distance) P-C4' energy: -120.263 flat angles C4'-P-C4' energy: -136.663 flat angles P-C4'-P energy: -97.835 tors. eta vs tors. theta energy: -201.747 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2077.551167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.551167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.227890 (E_RNA) where: Base-Base interactions energy: -1431.781 where: short stacking energy: -589.273 Base-Backbone interact. energy: -2.314 local terms energy: -648.132507 where: bonds (distance) C4'-P energy: -112.103 bonds (distance) P-C4' energy: -114.309 flat angles C4'-P-C4' energy: -134.169 flat angles P-C4'-P energy: -95.021 tors. eta vs tors. theta energy: -192.531 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1976.828746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.828746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.307040 (E_RNA) where: Base-Base interactions energy: -1364.640 where: short stacking energy: -574.217 Base-Backbone interact. energy: -0.675 local terms energy: -616.991986 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -93.607 flat angles C4'-P-C4' energy: -140.401 flat angles P-C4'-P energy: -87.358 tors. eta vs tors. theta energy: -182.234 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: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1941.156283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.156283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.908527 (E_RNA) where: Base-Base interactions energy: -1341.970 where: short stacking energy: -572.162 Base-Backbone interact. energy: -2.846 local terms energy: -600.092977 where: bonds (distance) C4'-P energy: -103.432 bonds (distance) P-C4' energy: -107.992 flat angles C4'-P-C4' energy: -122.201 flat angles P-C4'-P energy: -80.843 tors. eta vs tors. theta energy: -185.625 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1873.098721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.098721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.305719 (E_RNA) where: Base-Base interactions energy: -1286.447 where: short stacking energy: -554.437 Base-Backbone interact. energy: -2.728 local terms energy: -586.130400 where: bonds (distance) C4'-P energy: -103.037 bonds (distance) P-C4' energy: -104.576 flat angles C4'-P-C4' energy: -125.251 flat angles P-C4'-P energy: -71.687 tors. eta vs tors. theta energy: -181.579 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: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1674.689623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.689623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.155353 (E_RNA) where: Base-Base interactions energy: -1161.956 where: short stacking energy: -479.037 Base-Backbone interact. energy: -0.926 local terms energy: -514.273281 where: bonds (distance) C4'-P energy: -97.936 bonds (distance) P-C4' energy: -106.278 flat angles C4'-P-C4' energy: -113.830 flat angles P-C4'-P energy: -56.703 tors. eta vs tors. theta energy: -139.527 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: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1658.398130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.398130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.891943 (E_RNA) where: Base-Base interactions energy: -1123.356 where: short stacking energy: -467.393 Base-Backbone interact. energy: 1.293 local terms energy: -538.829708 where: bonds (distance) C4'-P energy: -113.420 bonds (distance) P-C4' energy: -92.901 flat angles C4'-P-C4' energy: -111.488 flat angles P-C4'-P energy: -71.933 tors. eta vs tors. theta energy: -149.088 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: 460 Temperature: 1.300000 Total energy: -1573.061475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.061475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.834067 (E_RNA) where: Base-Base interactions energy: -1067.121 where: short stacking energy: -435.815 Base-Backbone interact. energy: -2.176 local terms energy: -508.536870 where: bonds (distance) C4'-P energy: -115.060 bonds (distance) P-C4' energy: -100.272 flat angles C4'-P-C4' energy: -114.478 flat angles P-C4'-P energy: -51.594 tors. eta vs tors. theta energy: -127.133 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1508.558921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.558921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.892116 (E_RNA) where: Base-Base interactions energy: -1030.911 where: short stacking energy: -424.485 Base-Backbone interact. energy: -2.063 local terms energy: -480.918109 where: bonds (distance) C4'-P energy: -95.389 bonds (distance) P-C4' energy: -105.606 flat angles C4'-P-C4' energy: -103.174 flat angles P-C4'-P energy: -60.555 tors. eta vs tors. theta energy: -116.194 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: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2289.276176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.276176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.635810 (E_RNA) where: Base-Base interactions energy: -1580.954 where: short stacking energy: -675.372 Base-Backbone interact. energy: -1.074 local terms energy: -711.607858 where: bonds (distance) C4'-P energy: -132.007 bonds (distance) P-C4' energy: -108.938 flat angles C4'-P-C4' energy: -149.141 flat angles P-C4'-P energy: -105.258 tors. eta vs tors. theta energy: -216.262 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2197.175660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.175660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.045706 (E_RNA) where: Base-Base interactions energy: -1542.382 where: short stacking energy: -645.153 Base-Backbone interact. energy: 0.506 local terms energy: -657.169155 where: bonds (distance) C4'-P energy: -110.384 bonds (distance) P-C4' energy: -117.785 flat angles C4'-P-C4' energy: -133.428 flat angles P-C4'-P energy: -90.911 tors. eta vs tors. theta energy: -204.661 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2073.285866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.285866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.922405 (E_RNA) where: Base-Base interactions energy: -1447.039 where: short stacking energy: -570.661 Base-Backbone interact. energy: -2.027 local terms energy: -627.856353 where: bonds (distance) C4'-P energy: -103.531 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -139.983 flat angles P-C4'-P energy: -92.188 tors. eta vs tors. theta energy: -174.129 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1959.606222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.606222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.800737 (E_RNA) where: Base-Base interactions energy: -1335.754 where: short stacking energy: -571.979 Base-Backbone interact. energy: -1.278 local terms energy: -625.768622 where: bonds (distance) C4'-P energy: -124.066 bonds (distance) P-C4' energy: -97.027 flat angles C4'-P-C4' energy: -138.227 flat angles P-C4'-P energy: -89.532 tors. eta vs tors. theta energy: -176.917 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1957.683364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.683364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.575833 (E_RNA) where: Base-Base interactions energy: -1335.418 where: short stacking energy: -557.601 Base-Backbone interact. energy: -1.402 local terms energy: -625.755716 where: bonds (distance) C4'-P energy: -107.306 bonds (distance) P-C4' energy: -121.700 flat angles C4'-P-C4' energy: -131.072 flat angles P-C4'-P energy: -83.380 tors. eta vs tors. theta energy: -182.297 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: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1868.850641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.850641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.999028 (E_RNA) where: Base-Base interactions energy: -1256.140 where: short stacking energy: -534.455 Base-Backbone interact. energy: -0.198 local terms energy: -614.660519 where: bonds (distance) C4'-P energy: -101.446 bonds (distance) P-C4' energy: -115.784 flat angles C4'-P-C4' energy: -131.614 flat angles P-C4'-P energy: -86.376 tors. eta vs tors. theta energy: -179.440 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1705.117261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.117261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.484630 (E_RNA) where: Base-Base interactions energy: -1195.043 where: short stacking energy: -500.435 Base-Backbone interact. energy: -3.778 local terms energy: -509.663428 where: bonds (distance) C4'-P energy: -80.709 bonds (distance) P-C4' energy: -89.141 flat angles C4'-P-C4' energy: -127.904 flat angles P-C4'-P energy: -64.894 tors. eta vs tors. theta energy: -147.015 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1668.333227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.333227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.634758 (E_RNA) where: Base-Base interactions energy: -1136.658 where: short stacking energy: -484.419 Base-Backbone interact. energy: -0.877 local terms energy: -535.100359 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -107.199 flat angles C4'-P-C4' energy: -116.528 flat angles P-C4'-P energy: -72.498 tors. eta vs tors. theta energy: -141.786 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1584.432307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.432307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.242989 (E_RNA) where: Base-Base interactions energy: -1086.823 where: short stacking energy: -451.993 Base-Backbone interact. energy: -2.945 local terms energy: -499.475172 where: bonds (distance) C4'-P energy: -98.949 bonds (distance) P-C4' energy: -95.173 flat angles C4'-P-C4' energy: -106.024 flat angles P-C4'-P energy: -62.206 tors. eta vs tors. theta energy: -137.123 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1509.784186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.784186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.924127 (E_RNA) where: Base-Base interactions energy: -1059.934 where: short stacking energy: -451.156 Base-Backbone interact. energy: -0.534 local terms energy: -453.456260 where: bonds (distance) C4'-P energy: -76.246 bonds (distance) P-C4' energy: -97.271 flat angles C4'-P-C4' energy: -100.136 flat angles P-C4'-P energy: -59.414 tors. eta vs tors. theta energy: -120.390 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2257.405358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.405358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.581235 (E_RNA) where: Base-Base interactions energy: -1570.677 where: short stacking energy: -659.710 Base-Backbone interact. energy: -1.705 local terms energy: -687.198664 where: bonds (distance) C4'-P energy: -109.736 bonds (distance) P-C4' energy: -120.852 flat angles C4'-P-C4' energy: -148.701 flat angles P-C4'-P energy: -92.202 tors. eta vs tors. theta energy: -215.707 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2188.504592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.504592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.910210 (E_RNA) where: Base-Base interactions energy: -1519.317 where: short stacking energy: -630.650 Base-Backbone interact. energy: -0.255 local terms energy: -671.337482 where: bonds (distance) C4'-P energy: -108.418 bonds (distance) P-C4' energy: -114.768 flat angles C4'-P-C4' energy: -141.785 flat angles P-C4'-P energy: -96.465 tors. eta vs tors. theta energy: -209.901 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2064.244267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.244267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.707374 (E_RNA) where: Base-Base interactions energy: -1423.184 where: short stacking energy: -571.880 Base-Backbone interact. energy: -2.745 local terms energy: -642.777835 where: bonds (distance) C4'-P energy: -108.887 bonds (distance) P-C4' energy: -112.415 flat angles C4'-P-C4' energy: -148.931 flat angles P-C4'-P energy: -90.150 tors. eta vs tors. theta energy: -182.394 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1978.146258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.146258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.303820 (E_RNA) where: Base-Base interactions energy: -1357.697 where: short stacking energy: -568.452 Base-Backbone interact. energy: -1.925 local terms energy: -621.681531 where: bonds (distance) C4'-P energy: -114.854 bonds (distance) P-C4' energy: -123.279 flat angles C4'-P-C4' energy: -128.127 flat angles P-C4'-P energy: -86.260 tors. eta vs tors. theta energy: -169.162 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1931.734679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.734679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.317948 (E_RNA) where: Base-Base interactions energy: -1339.505 where: short stacking energy: -569.382 Base-Backbone interact. energy: 2.255 local terms energy: -598.067812 where: bonds (distance) C4'-P energy: -97.209 bonds (distance) P-C4' energy: -107.330 flat angles C4'-P-C4' energy: -126.574 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -172.367 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: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1871.978666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.978666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.634103 (E_RNA) where: Base-Base interactions energy: -1281.237 where: short stacking energy: -547.657 Base-Backbone interact. energy: -2.037 local terms energy: -593.359853 where: bonds (distance) C4'-P energy: -103.403 bonds (distance) P-C4' energy: -106.704 flat angles C4'-P-C4' energy: -135.362 flat angles P-C4'-P energy: -77.559 tors. eta vs tors. theta energy: -170.332 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1725.410729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.410729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.976186 (E_RNA) where: Base-Base interactions energy: -1199.153 where: short stacking energy: -510.447 Base-Backbone interact. energy: -0.357 local terms energy: -528.466308 where: bonds (distance) C4'-P energy: -95.242 bonds (distance) P-C4' energy: -78.088 flat angles C4'-P-C4' energy: -124.338 flat angles P-C4'-P energy: -80.340 tors. eta vs tors. theta energy: -150.458 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: 462 Temperature: 1.250000 Total energy: -1655.894044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.894044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.178863 (E_RNA) where: Base-Base interactions energy: -1136.528 where: short stacking energy: -463.105 Base-Backbone interact. energy: 1.194 local terms energy: -524.845149 where: bonds (distance) C4'-P energy: -95.131 bonds (distance) P-C4' energy: -94.522 flat angles C4'-P-C4' energy: -117.475 flat angles P-C4'-P energy: -73.286 tors. eta vs tors. theta energy: -144.431 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: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1606.030589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.030589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.488991 (E_RNA) where: Base-Base interactions energy: -1098.121 where: short stacking energy: -440.440 Base-Backbone interact. energy: 1.857 local terms energy: -513.224835 where: bonds (distance) C4'-P energy: -100.311 bonds (distance) P-C4' energy: -77.789 flat angles C4'-P-C4' energy: -108.810 flat angles P-C4'-P energy: -86.146 tors. eta vs tors. theta energy: -140.168 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1475.554036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.554036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.462255 (E_RNA) where: Base-Base interactions energy: -1012.905 where: short stacking energy: -411.086 Base-Backbone interact. energy: -0.437 local terms energy: -476.120543 where: bonds (distance) C4'-P energy: -103.456 bonds (distance) P-C4' energy: -104.546 flat angles C4'-P-C4' energy: -98.515 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -119.337 Dist. restrs. and SS energy: 13.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2262.944205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.944205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.958274 (E_RNA) where: Base-Base interactions energy: -1571.719 where: short stacking energy: -647.677 Base-Backbone interact. energy: -3.003 local terms energy: -690.235807 where: bonds (distance) C4'-P energy: -113.451 bonds (distance) P-C4' energy: -117.509 flat angles C4'-P-C4' energy: -146.574 flat angles P-C4'-P energy: -97.390 tors. eta vs tors. theta energy: -215.312 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2174.589413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.589413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.379103 (E_RNA) where: Base-Base interactions energy: -1496.320 where: short stacking energy: -635.491 Base-Backbone interact. energy: -3.909 local terms energy: -677.150874 where: bonds (distance) C4'-P energy: -113.282 bonds (distance) P-C4' energy: -117.597 flat angles C4'-P-C4' energy: -143.743 flat angles P-C4'-P energy: -96.753 tors. eta vs tors. theta energy: -205.776 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: 463 Temperature: 1.000000 Total energy: -2061.745277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.745277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.403935 (E_RNA) where: Base-Base interactions energy: -1426.408 where: short stacking energy: -602.082 Base-Backbone interact. energy: -2.897 local terms energy: -636.099434 where: bonds (distance) C4'-P energy: -106.599 bonds (distance) P-C4' energy: -122.574 flat angles C4'-P-C4' energy: -133.080 flat angles P-C4'-P energy: -92.455 tors. eta vs tors. theta energy: -181.391 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: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2007.883559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.883559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.519151 (E_RNA) where: Base-Base interactions energy: -1400.471 where: short stacking energy: -577.219 Base-Backbone interact. energy: 3.363 local terms energy: -614.410466 where: bonds (distance) C4'-P energy: -110.942 bonds (distance) P-C4' energy: -112.735 flat angles C4'-P-C4' energy: -127.545 flat angles P-C4'-P energy: -84.747 tors. eta vs tors. theta energy: -178.441 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1901.696692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.696692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.221157 (E_RNA) where: Base-Base interactions energy: -1309.920 where: short stacking energy: -548.327 Base-Backbone interact. energy: 4.021 local terms energy: -600.322281 where: bonds (distance) C4'-P energy: -102.291 bonds (distance) P-C4' energy: -96.896 flat angles C4'-P-C4' energy: -142.504 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -171.040 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1863.677527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.677527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.496872 (E_RNA) where: Base-Base interactions energy: -1249.111 where: short stacking energy: -540.455 Base-Backbone interact. energy: -2.231 local terms energy: -614.155109 where: bonds (distance) C4'-P energy: -108.424 bonds (distance) P-C4' energy: -116.285 flat angles C4'-P-C4' energy: -137.699 flat angles P-C4'-P energy: -91.558 tors. eta vs tors. theta energy: -160.188 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: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1769.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.373530 (E_RNA) where: Base-Base interactions energy: -1227.736 where: short stacking energy: -528.675 Base-Backbone interact. energy: -0.995 local terms energy: -548.642424 where: bonds (distance) C4'-P energy: -86.236 bonds (distance) P-C4' energy: -102.944 flat angles C4'-P-C4' energy: -130.186 flat angles P-C4'-P energy: -70.226 tors. eta vs tors. theta energy: -159.051 Dist. restrs. and SS energy: 7.857 (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: 463 Temperature: 1.250000 Total energy: -1669.610713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.610713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.234843 (E_RNA) where: Base-Base interactions energy: -1153.187 where: short stacking energy: -457.773 Base-Backbone interact. energy: 0.525 local terms energy: -519.572670 where: bonds (distance) C4'-P energy: -108.548 bonds (distance) P-C4' energy: -97.910 flat angles C4'-P-C4' energy: -98.933 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -148.123 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: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1559.079913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.079913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.012974 (E_RNA) where: Base-Base interactions energy: -1080.382 where: short stacking energy: -431.495 Base-Backbone interact. energy: 1.975 local terms energy: -487.606484 where: bonds (distance) C4'-P energy: -91.123 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -119.676 flat angles P-C4'-P energy: -72.394 tors. eta vs tors. theta energy: -130.507 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1474.782308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.782308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.253913 (E_RNA) where: Base-Base interactions energy: -1005.317 where: short stacking energy: -388.594 Base-Backbone interact. energy: -1.890 local terms energy: -478.047057 where: bonds (distance) C4'-P energy: -102.216 bonds (distance) P-C4' energy: -99.513 flat angles C4'-P-C4' energy: -95.515 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -118.585 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2247.048912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.048912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.710535 (E_RNA) where: Base-Base interactions energy: -1562.510 where: short stacking energy: -659.652 Base-Backbone interact. energy: -1.720 local terms energy: -685.480497 where: bonds (distance) C4'-P energy: -119.092 bonds (distance) P-C4' energy: -130.217 flat angles C4'-P-C4' energy: -144.656 flat angles P-C4'-P energy: -86.779 tors. eta vs tors. theta energy: -204.738 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2182.049025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.049025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.275961 (E_RNA) where: Base-Base interactions energy: -1506.735 where: short stacking energy: -632.891 Base-Backbone interact. energy: -3.974 local terms energy: -674.567131 where: bonds (distance) C4'-P energy: -115.639 bonds (distance) P-C4' energy: -125.533 flat angles C4'-P-C4' energy: -134.745 flat angles P-C4'-P energy: -89.682 tors. eta vs tors. theta energy: -208.969 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2027.354852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.354852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.258071 (E_RNA) where: Base-Base interactions energy: -1406.408 where: short stacking energy: -584.001 Base-Backbone interact. energy: -0.197 local terms energy: -623.653079 where: bonds (distance) C4'-P energy: -104.937 bonds (distance) P-C4' energy: -116.570 flat angles C4'-P-C4' energy: -128.794 flat angles P-C4'-P energy: -85.970 tors. eta vs tors. theta energy: -187.382 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1993.679299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.679299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.968738 (E_RNA) where: Base-Base interactions energy: -1372.669 where: short stacking energy: -564.808 Base-Backbone interact. energy: -2.672 local terms energy: -620.627145 where: bonds (distance) C4'-P energy: -101.819 bonds (distance) P-C4' energy: -123.278 flat angles C4'-P-C4' energy: -125.131 flat angles P-C4'-P energy: -87.732 tors. eta vs tors. theta energy: -182.668 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: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1887.444195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.444195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.668569 (E_RNA) where: Base-Base interactions energy: -1286.149 where: short stacking energy: -547.469 Base-Backbone interact. energy: 1.578 local terms energy: -606.098040 where: bonds (distance) C4'-P energy: -118.753 bonds (distance) P-C4' energy: -108.838 flat angles C4'-P-C4' energy: -128.168 flat angles P-C4'-P energy: -87.808 tors. eta vs tors. theta energy: -162.530 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1852.563245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.563245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.799247 (E_RNA) where: Base-Base interactions energy: -1268.330 where: short stacking energy: -533.028 Base-Backbone interact. energy: 8.916 local terms energy: -595.386010 where: bonds (distance) C4'-P energy: -111.026 bonds (distance) P-C4' energy: -123.791 flat angles C4'-P-C4' energy: -122.392 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -161.085 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: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1769.278554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.278554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.752576 (E_RNA) where: Base-Base interactions energy: -1235.522 where: short stacking energy: -531.388 Base-Backbone interact. energy: -2.692 local terms energy: -534.538792 where: bonds (distance) C4'-P energy: -90.076 bonds (distance) P-C4' energy: -100.354 flat angles C4'-P-C4' energy: -123.153 flat angles P-C4'-P energy: -56.540 tors. eta vs tors. theta energy: -164.416 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1708.194810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.194810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.333019 (E_RNA) where: Base-Base interactions energy: -1159.418 where: short stacking energy: -474.718 Base-Backbone interact. energy: 1.592 local terms energy: -554.506330 where: bonds (distance) C4'-P energy: -109.171 bonds (distance) P-C4' energy: -107.711 flat angles C4'-P-C4' energy: -125.738 flat angles P-C4'-P energy: -56.426 tors. eta vs tors. theta energy: -155.461 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1553.141567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.141567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.835812 (E_RNA) where: Base-Base interactions energy: -1067.655 where: short stacking energy: -434.202 Base-Backbone interact. energy: -1.808 local terms energy: -487.372757 where: bonds (distance) C4'-P energy: -97.742 bonds (distance) P-C4' energy: -93.718 flat angles C4'-P-C4' energy: -119.756 flat angles P-C4'-P energy: -59.951 tors. eta vs tors. theta energy: -116.206 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1473.142341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.142341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.960408 (E_RNA) where: Base-Base interactions energy: -975.154 where: short stacking energy: -408.374 Base-Backbone interact. energy: 1.265 local terms energy: -504.071443 where: bonds (distance) C4'-P energy: -95.500 bonds (distance) P-C4' energy: -105.982 flat angles C4'-P-C4' energy: -100.611 flat angles P-C4'-P energy: -85.558 tors. eta vs tors. theta energy: -116.421 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2260.005188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.005188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.507097 (E_RNA) where: Base-Base interactions energy: -1566.881 where: short stacking energy: -651.175 Base-Backbone interact. energy: -0.148 local terms energy: -694.478485 where: bonds (distance) C4'-P energy: -127.734 bonds (distance) P-C4' energy: -112.623 flat angles C4'-P-C4' energy: -143.944 flat angles P-C4'-P energy: -107.298 tors. eta vs tors. theta energy: -202.879 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2189.472583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.472583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.051047 (E_RNA) where: Base-Base interactions energy: -1522.815 where: short stacking energy: -616.838 Base-Backbone interact. energy: -3.413 local terms energy: -664.822384 where: bonds (distance) C4'-P energy: -112.329 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -131.670 flat angles P-C4'-P energy: -97.480 tors. eta vs tors. theta energy: -202.965 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: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2043.072981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.072981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.428525 (E_RNA) where: Base-Base interactions energy: -1399.859 where: short stacking energy: -575.698 Base-Backbone interact. energy: 1.175 local terms energy: -646.744057 where: bonds (distance) C4'-P energy: -121.327 bonds (distance) P-C4' energy: -103.232 flat angles C4'-P-C4' energy: -136.829 flat angles P-C4'-P energy: -94.603 tors. eta vs tors. theta energy: -190.754 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1986.680597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.680597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.319193 (E_RNA) where: Base-Base interactions energy: -1369.643 where: short stacking energy: -546.545 Base-Backbone interact. energy: 0.053 local terms energy: -618.729694 where: bonds (distance) C4'-P energy: -104.661 bonds (distance) P-C4' energy: -110.718 flat angles C4'-P-C4' energy: -125.269 flat angles P-C4'-P energy: -94.925 tors. eta vs tors. theta energy: -183.157 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1914.995145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.995145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.562379 (E_RNA) where: Base-Base interactions energy: -1284.022 where: short stacking energy: -531.290 Base-Backbone interact. energy: 0.494 local terms energy: -634.034577 where: bonds (distance) C4'-P energy: -113.012 bonds (distance) P-C4' energy: -119.276 flat angles C4'-P-C4' energy: -141.983 flat angles P-C4'-P energy: -88.617 tors. eta vs tors. theta energy: -171.146 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1897.374558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.374558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.936646 (E_RNA) where: Base-Base interactions energy: -1290.407 where: short stacking energy: -554.900 Base-Backbone interact. energy: -0.345 local terms energy: -609.184855 where: bonds (distance) C4'-P energy: -104.221 bonds (distance) P-C4' energy: -116.738 flat angles C4'-P-C4' energy: -125.697 flat angles P-C4'-P energy: -87.131 tors. eta vs tors. theta energy: -175.398 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1755.712580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.712580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.958217 (E_RNA) where: Base-Base interactions energy: -1195.001 where: short stacking energy: -484.261 Base-Backbone interact. energy: -2.106 local terms energy: -566.851100 where: bonds (distance) C4'-P energy: -109.984 bonds (distance) P-C4' energy: -112.394 flat angles C4'-P-C4' energy: -113.593 flat angles P-C4'-P energy: -79.400 tors. eta vs tors. theta energy: -151.481 Dist. restrs. and SS energy: 8.246 (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: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1722.377867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.377867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.221576 (E_RNA) where: Base-Base interactions energy: -1199.516 where: short stacking energy: -479.590 Base-Backbone interact. energy: -2.446 local terms energy: -525.260199 where: bonds (distance) C4'-P energy: -92.370 bonds (distance) P-C4' energy: -94.526 flat angles C4'-P-C4' energy: -109.646 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -148.572 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1545.237926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.237926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.148493 (E_RNA) where: Base-Base interactions energy: -1069.826 where: short stacking energy: -437.369 Base-Backbone interact. energy: 6.878 local terms energy: -490.200414 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -114.283 flat angles C4'-P-C4' energy: -97.259 flat angles P-C4'-P energy: -64.701 tors. eta vs tors. theta energy: -117.719 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1466.860374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.860374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.068351 (E_RNA) where: Base-Base interactions energy: -1016.825 where: short stacking energy: -409.948 Base-Backbone interact. energy: -2.380 local terms energy: -452.863694 where: bonds (distance) C4'-P energy: -86.335 bonds (distance) P-C4' energy: -93.794 flat angles C4'-P-C4' energy: -105.032 flat angles P-C4'-P energy: -65.479 tors. eta vs tors. theta energy: -102.224 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2270.156602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.156602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.659022 (E_RNA) where: Base-Base interactions energy: -1556.453 where: short stacking energy: -635.285 Base-Backbone interact. energy: -4.439 local terms energy: -711.767443 where: bonds (distance) C4'-P energy: -125.228 bonds (distance) P-C4' energy: -138.350 flat angles C4'-P-C4' energy: -138.878 flat angles P-C4'-P energy: -100.806 tors. eta vs tors. theta energy: -208.505 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2205.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.836358 (E_RNA) where: Base-Base interactions energy: -1506.457 where: short stacking energy: -631.909 Base-Backbone interact. energy: 1.014 local terms energy: -700.392615 where: bonds (distance) C4'-P energy: -129.964 bonds (distance) P-C4' energy: -120.578 flat angles C4'-P-C4' energy: -148.779 flat angles P-C4'-P energy: -105.427 tors. eta vs tors. theta energy: -195.645 Dist. restrs. and SS energy: 0.761 (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: 466 Temperature: 1.000000 Total energy: -2044.046202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.046202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.102149 (E_RNA) where: Base-Base interactions energy: -1400.952 where: short stacking energy: -580.992 Base-Backbone interact. energy: 3.175 local terms energy: -649.324601 where: bonds (distance) C4'-P energy: -128.283 bonds (distance) P-C4' energy: -113.812 flat angles C4'-P-C4' energy: -136.357 flat angles P-C4'-P energy: -92.873 tors. eta vs tors. theta energy: -177.999 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2017.214866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.214866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.496987 (E_RNA) where: Base-Base interactions energy: -1409.351 where: short stacking energy: -555.460 Base-Backbone interact. energy: 0.963 local terms energy: -612.109612 where: bonds (distance) C4'-P energy: -116.949 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -114.066 flat angles P-C4'-P energy: -95.350 tors. eta vs tors. theta energy: -179.011 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: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1927.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.771362 (E_RNA) where: Base-Base interactions energy: -1295.584 where: short stacking energy: -544.526 Base-Backbone interact. energy: 2.861 local terms energy: -638.048641 where: bonds (distance) C4'-P energy: -125.158 bonds (distance) P-C4' energy: -104.753 flat angles C4'-P-C4' energy: -140.769 flat angles P-C4'-P energy: -98.706 tors. eta vs tors. theta energy: -168.662 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1862.473927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.473927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.417769 (E_RNA) where: Base-Base interactions energy: -1307.316 where: short stacking energy: -538.896 Base-Backbone interact. energy: 1.023 local terms energy: -562.124920 where: bonds (distance) C4'-P energy: -76.914 bonds (distance) P-C4' energy: -123.141 flat angles C4'-P-C4' energy: -111.144 flat angles P-C4'-P energy: -81.170 tors. eta vs tors. theta energy: -169.755 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1771.382637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.382637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.582211 (E_RNA) where: Base-Base interactions energy: -1214.298 where: short stacking energy: -500.561 Base-Backbone interact. energy: -3.056 local terms energy: -557.228560 where: bonds (distance) C4'-P energy: -116.905 bonds (distance) P-C4' energy: -78.771 flat angles C4'-P-C4' energy: -110.145 flat angles P-C4'-P energy: -83.406 tors. eta vs tors. theta energy: -168.001 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: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1692.234344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.234344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.098772 (E_RNA) where: Base-Base interactions energy: -1167.575 where: short stacking energy: -492.141 Base-Backbone interact. energy: 2.675 local terms energy: -531.199500 where: bonds (distance) C4'-P energy: -92.441 bonds (distance) P-C4' energy: -118.565 flat angles C4'-P-C4' energy: -104.113 flat angles P-C4'-P energy: -64.761 tors. eta vs tors. theta energy: -151.319 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1552.637956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.637956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.443298 (E_RNA) where: Base-Base interactions energy: -1046.020 where: short stacking energy: -431.556 Base-Backbone interact. energy: -3.062 local terms energy: -509.360833 where: bonds (distance) C4'-P energy: -98.615 bonds (distance) P-C4' energy: -104.046 flat angles C4'-P-C4' energy: -117.720 flat angles P-C4'-P energy: -73.369 tors. eta vs tors. theta energy: -115.611 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1437.072590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.072590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.476031 (E_RNA) where: Base-Base interactions energy: -1006.079 where: short stacking energy: -390.047 Base-Backbone interact. energy: -2.358 local terms energy: -440.039157 where: bonds (distance) C4'-P energy: -86.915 bonds (distance) P-C4' energy: -97.513 flat angles C4'-P-C4' energy: -92.311 flat angles P-C4'-P energy: -51.195 tors. eta vs tors. theta energy: -112.106 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2262.118712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.118712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.317177 (E_RNA) where: Base-Base interactions energy: -1581.582 where: short stacking energy: -645.020 Base-Backbone interact. energy: 0.028 local terms energy: -683.763701 where: bonds (distance) C4'-P energy: -111.735 bonds (distance) P-C4' energy: -116.716 flat angles C4'-P-C4' energy: -143.103 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -211.981 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2203.959452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.959452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.424377 (E_RNA) where: Base-Base interactions energy: -1528.946 where: short stacking energy: -629.051 Base-Backbone interact. energy: -2.403 local terms energy: -674.075577 where: bonds (distance) C4'-P energy: -123.161 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -138.533 flat angles P-C4'-P energy: -98.196 tors. eta vs tors. theta energy: -194.018 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2054.337564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.337564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.708394 (E_RNA) where: Base-Base interactions energy: -1410.769 where: short stacking energy: -573.178 Base-Backbone interact. energy: -4.092 local terms energy: -642.847152 where: bonds (distance) C4'-P energy: -124.475 bonds (distance) P-C4' energy: -110.750 flat angles C4'-P-C4' energy: -138.694 flat angles P-C4'-P energy: -85.165 tors. eta vs tors. theta energy: -183.763 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1999.743282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.743282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.698313 (E_RNA) where: Base-Base interactions energy: -1370.213 where: short stacking energy: -550.628 Base-Backbone interact. energy: 0.032 local terms energy: -634.517619 where: bonds (distance) C4'-P energy: -129.152 bonds (distance) P-C4' energy: -123.533 flat angles C4'-P-C4' energy: -123.888 flat angles P-C4'-P energy: -82.449 tors. eta vs tors. theta energy: -175.496 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1980.694146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.694146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.077316 (E_RNA) where: Base-Base interactions energy: -1381.572 where: short stacking energy: -573.251 Base-Backbone interact. energy: 1.070 local terms energy: -602.576010 where: bonds (distance) C4'-P energy: -87.438 bonds (distance) P-C4' energy: -117.855 flat angles C4'-P-C4' energy: -133.923 flat angles P-C4'-P energy: -84.365 tors. eta vs tors. theta energy: -178.996 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: 467 Temperature: 1.150000 Total energy: -1895.402017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.402017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.453354 (E_RNA) where: Base-Base interactions energy: -1291.900 where: short stacking energy: -539.156 Base-Backbone interact. energy: -0.422 local terms energy: -606.131735 where: bonds (distance) C4'-P energy: -112.521 bonds (distance) P-C4' energy: -113.784 flat angles C4'-P-C4' energy: -133.376 flat angles P-C4'-P energy: -81.733 tors. eta vs tors. theta energy: -164.719 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1745.479696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.479696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.786255 (E_RNA) where: Base-Base interactions energy: -1178.586 where: short stacking energy: -505.530 Base-Backbone interact. energy: 4.868 local terms energy: -573.068274 where: bonds (distance) C4'-P energy: -98.657 bonds (distance) P-C4' energy: -113.134 flat angles C4'-P-C4' energy: -123.461 flat angles P-C4'-P energy: -85.032 tors. eta vs tors. theta energy: -152.784 Dist. restrs. and SS energy: 1.307 (S_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: 467 Temperature: 1.250000 Total energy: -1699.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.481666 (E_RNA) where: Base-Base interactions energy: -1189.174 where: short stacking energy: -494.016 Base-Backbone interact. energy: 1.818 local terms energy: -517.125602 where: bonds (distance) C4'-P energy: -114.900 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -120.890 flat angles P-C4'-P energy: -71.617 tors. eta vs tors. theta energy: -132.360 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: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1573.567647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.567647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.554080 (E_RNA) where: Base-Base interactions energy: -1075.947 where: short stacking energy: -448.308 Base-Backbone interact. energy: -1.203 local terms energy: -501.404395 where: bonds (distance) C4'-P energy: -112.600 bonds (distance) P-C4' energy: -88.106 flat angles C4'-P-C4' energy: -105.539 flat angles P-C4'-P energy: -69.666 tors. eta vs tors. theta energy: -125.493 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1495.821796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.821796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.258037 (E_RNA) where: Base-Base interactions energy: -1036.221 where: short stacking energy: -431.094 Base-Backbone interact. energy: 7.908 local terms energy: -480.944118 where: bonds (distance) C4'-P energy: -105.220 bonds (distance) P-C4' energy: -87.533 flat angles C4'-P-C4' energy: -114.094 flat angles P-C4'-P energy: -54.592 tors. eta vs tors. theta energy: -119.506 Dist. restrs. and SS energy: 13.436 (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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2244.365420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.365420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.296245 (E_RNA) where: Base-Base interactions energy: -1538.292 where: short stacking energy: -632.728 Base-Backbone interact. energy: 0.061 local terms energy: -710.064988 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -127.116 flat angles C4'-P-C4' energy: -144.288 flat angles P-C4'-P energy: -106.195 tors. eta vs tors. theta energy: -205.232 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2192.286617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.286617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.905783 (E_RNA) where: Base-Base interactions energy: -1528.182 where: short stacking energy: -630.756 Base-Backbone interact. energy: -1.145 local terms energy: -664.578850 where: bonds (distance) C4'-P energy: -105.177 bonds (distance) P-C4' energy: -125.418 flat angles C4'-P-C4' energy: -133.693 flat angles P-C4'-P energy: -91.294 tors. eta vs tors. theta energy: -208.997 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2065.619045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.619045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.084630 (E_RNA) where: Base-Base interactions energy: -1397.387 where: short stacking energy: -618.693 Base-Backbone interact. energy: -1.895 local terms energy: -669.802367 where: bonds (distance) C4'-P energy: -124.584 bonds (distance) P-C4' energy: -109.167 flat angles C4'-P-C4' energy: -143.368 flat angles P-C4'-P energy: -94.157 tors. eta vs tors. theta energy: -198.527 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: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2001.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.699645 (E_RNA) where: Base-Base interactions energy: -1378.725 where: short stacking energy: -590.469 Base-Backbone interact. energy: -2.907 local terms energy: -625.066921 where: bonds (distance) C4'-P energy: -107.142 bonds (distance) P-C4' energy: -111.095 flat angles C4'-P-C4' energy: -137.224 flat angles P-C4'-P energy: -83.409 tors. eta vs tors. theta energy: -186.197 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1934.140040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.140040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.453036 (E_RNA) where: Base-Base interactions energy: -1351.567 where: short stacking energy: -557.319 Base-Backbone interact. energy: -0.863 local terms energy: -584.023172 where: bonds (distance) C4'-P energy: -101.261 bonds (distance) P-C4' energy: -119.788 flat angles C4'-P-C4' energy: -130.887 flat angles P-C4'-P energy: -58.806 tors. eta vs tors. theta energy: -173.282 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1822.926205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.926205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.226687 (E_RNA) where: Base-Base interactions energy: -1247.948 where: short stacking energy: -518.519 Base-Backbone interact. energy: -1.528 local terms energy: -576.750536 where: bonds (distance) C4'-P energy: -91.889 bonds (distance) P-C4' energy: -106.861 flat angles C4'-P-C4' energy: -124.359 flat angles P-C4'-P energy: -74.585 tors. eta vs tors. theta energy: -179.057 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1752.673079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.673079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.039488 (E_RNA) where: Base-Base interactions energy: -1206.716 where: short stacking energy: -512.814 Base-Backbone interact. energy: -4.548 local terms energy: -542.775115 where: bonds (distance) C4'-P energy: -100.595 bonds (distance) P-C4' energy: -96.255 flat angles C4'-P-C4' energy: -121.949 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -147.668 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1669.713709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.713709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.238699 (E_RNA) where: Base-Base interactions energy: -1134.844 where: short stacking energy: -490.565 Base-Backbone interact. energy: -1.332 local terms energy: -536.062879 where: bonds (distance) C4'-P energy: -105.678 bonds (distance) P-C4' energy: -92.264 flat angles C4'-P-C4' energy: -110.049 flat angles P-C4'-P energy: -69.976 tors. eta vs tors. theta energy: -158.095 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: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1563.913853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.913853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.287833 (E_RNA) where: Base-Base interactions energy: -1085.784 where: short stacking energy: -484.551 Base-Backbone interact. energy: -0.738 local terms energy: -484.765995 where: bonds (distance) C4'-P energy: -90.847 bonds (distance) P-C4' energy: -86.120 flat angles C4'-P-C4' energy: -115.517 flat angles P-C4'-P energy: -59.486 tors. eta vs tors. theta energy: -132.796 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1475.990873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.990873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.704287 (E_RNA) where: Base-Base interactions energy: -992.539 where: short stacking energy: -392.531 Base-Backbone interact. energy: 2.407 local terms energy: -498.572277 where: bonds (distance) C4'-P energy: -115.436 bonds (distance) P-C4' energy: -114.991 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -55.936 tors. eta vs tors. theta energy: -101.320 Dist. restrs. and SS energy: 12.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2236.265188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.265188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.836116 (E_RNA) where: Base-Base interactions energy: -1546.435 where: short stacking energy: -640.809 Base-Backbone interact. energy: -1.684 local terms energy: -689.717293 where: bonds (distance) C4'-P energy: -124.787 bonds (distance) P-C4' energy: -123.002 flat angles C4'-P-C4' energy: -137.942 flat angles P-C4'-P energy: -93.889 tors. eta vs tors. theta energy: -210.097 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2204.096860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.096860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.721953 (E_RNA) where: Base-Base interactions energy: -1523.960 where: short stacking energy: -642.143 Base-Backbone interact. energy: -2.212 local terms energy: -679.549491 where: bonds (distance) C4'-P energy: -121.058 bonds (distance) P-C4' energy: -129.688 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -91.003 tors. eta vs tors. theta energy: -198.859 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2056.768151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.768151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.936624 (E_RNA) where: Base-Base interactions energy: -1405.630 where: short stacking energy: -573.804 Base-Backbone interact. energy: -2.479 local terms energy: -651.827064 where: bonds (distance) C4'-P energy: -118.740 bonds (distance) P-C4' energy: -120.417 flat angles C4'-P-C4' energy: -142.770 flat angles P-C4'-P energy: -94.215 tors. eta vs tors. theta energy: -175.685 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2009.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.339699 (E_RNA) where: Base-Base interactions energy: -1395.969 where: short stacking energy: -566.220 Base-Backbone interact. energy: -1.902 local terms energy: -613.468770 where: bonds (distance) C4'-P energy: -121.364 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -136.956 flat angles P-C4'-P energy: -63.768 tors. eta vs tors. theta energy: -176.343 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1940.214642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.214642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.429331 (E_RNA) where: Base-Base interactions energy: -1331.347 where: short stacking energy: -535.448 Base-Backbone interact. energy: -1.195 local terms energy: -609.887177 where: bonds (distance) C4'-P energy: -94.287 bonds (distance) P-C4' energy: -123.776 flat angles C4'-P-C4' energy: -126.426 flat angles P-C4'-P energy: -97.372 tors. eta vs tors. theta energy: -168.026 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1800.566341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.566341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.858489 (E_RNA) where: Base-Base interactions energy: -1212.961 where: short stacking energy: -536.893 Base-Backbone interact. energy: -0.245 local terms energy: -592.652356 where: bonds (distance) C4'-P energy: -92.815 bonds (distance) P-C4' energy: -116.217 flat angles C4'-P-C4' energy: -139.868 flat angles P-C4'-P energy: -74.543 tors. eta vs tors. theta energy: -169.209 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1758.205178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.205178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.628950 (E_RNA) where: Base-Base interactions energy: -1180.168 where: short stacking energy: -507.979 Base-Backbone interact. energy: 0.409 local terms energy: -583.869844 where: bonds (distance) C4'-P energy: -95.138 bonds (distance) P-C4' energy: -113.389 flat angles C4'-P-C4' energy: -127.664 flat angles P-C4'-P energy: -86.118 tors. eta vs tors. theta energy: -161.561 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1753.262648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.262648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.732108 (E_RNA) where: Base-Base interactions energy: -1208.471 where: short stacking energy: -494.485 Base-Backbone interact. energy: -2.278 local terms energy: -544.982353 where: bonds (distance) C4'-P energy: -87.014 bonds (distance) P-C4' energy: -109.700 flat angles C4'-P-C4' energy: -133.239 flat angles P-C4'-P energy: -69.184 tors. eta vs tors. theta energy: -145.846 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1594.476000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.476000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.906248 (E_RNA) where: Base-Base interactions energy: -1085.587 where: short stacking energy: -449.647 Base-Backbone interact. energy: -2.272 local terms energy: -510.046731 where: bonds (distance) C4'-P energy: -95.343 bonds (distance) P-C4' energy: -108.798 flat angles C4'-P-C4' energy: -102.325 flat angles P-C4'-P energy: -68.875 tors. eta vs tors. theta energy: -134.705 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1509.203618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.203618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.943816 (E_RNA) where: Base-Base interactions energy: -1022.978 where: short stacking energy: -420.797 Base-Backbone interact. energy: -0.321 local terms energy: -492.644589 where: bonds (distance) C4'-P energy: -96.595 bonds (distance) P-C4' energy: -97.484 flat angles C4'-P-C4' energy: -104.962 flat angles P-C4'-P energy: -71.811 tors. eta vs tors. theta energy: -121.792 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2225.236809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.236809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.373315 (E_RNA) where: Base-Base interactions energy: -1533.003 where: short stacking energy: -649.338 Base-Backbone interact. energy: -2.480 local terms energy: -690.890054 where: bonds (distance) C4'-P energy: -128.265 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -152.790 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -208.619 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2183.077816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.077816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.149920 (E_RNA) where: Base-Base interactions energy: -1511.543 where: short stacking energy: -626.178 Base-Backbone interact. energy: 0.942 local terms energy: -675.548598 where: bonds (distance) C4'-P energy: -116.765 bonds (distance) P-C4' energy: -121.731 flat angles C4'-P-C4' energy: -142.949 flat angles P-C4'-P energy: -97.163 tors. eta vs tors. theta energy: -196.940 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2057.136976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.136976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.007150 (E_RNA) where: Base-Base interactions energy: -1422.873 where: short stacking energy: -566.214 Base-Backbone interact. energy: 0.765 local terms energy: -637.898772 where: bonds (distance) C4'-P energy: -118.801 bonds (distance) P-C4' energy: -106.019 flat angles C4'-P-C4' energy: -135.051 flat angles P-C4'-P energy: -94.960 tors. eta vs tors. theta energy: -183.068 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: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2005.097420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.097420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.851498 (E_RNA) where: Base-Base interactions energy: -1379.214 where: short stacking energy: -558.802 Base-Backbone interact. energy: -2.030 local terms energy: -627.607621 where: bonds (distance) C4'-P energy: -112.012 bonds (distance) P-C4' energy: -111.776 flat angles C4'-P-C4' energy: -136.084 flat angles P-C4'-P energy: -87.214 tors. eta vs tors. theta energy: -180.522 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1900.364181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.364181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.991042 (E_RNA) where: Base-Base interactions energy: -1317.332 where: short stacking energy: -541.837 Base-Backbone interact. energy: -1.146 local terms energy: -584.513404 where: bonds (distance) C4'-P energy: -105.785 bonds (distance) P-C4' energy: -95.186 flat angles C4'-P-C4' energy: -137.643 flat angles P-C4'-P energy: -93.321 tors. eta vs tors. theta energy: -152.578 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -1834.644288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.644288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.593033 (E_RNA) where: Base-Base interactions energy: -1279.691 where: short stacking energy: -540.752 Base-Backbone interact. energy: -4.138 local terms energy: -555.764370 where: bonds (distance) C4'-P energy: -101.103 bonds (distance) P-C4' energy: -89.767 flat angles C4'-P-C4' energy: -121.544 flat angles P-C4'-P energy: -67.874 tors. eta vs tors. theta energy: -175.476 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1795.541644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.541644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.354447 (E_RNA) where: Base-Base interactions energy: -1230.267 where: short stacking energy: -498.935 Base-Backbone interact. energy: -1.529 local terms energy: -567.558507 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -90.495 flat angles C4'-P-C4' energy: -127.220 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -167.457 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1677.630478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.630478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.500343 (E_RNA) where: Base-Base interactions energy: -1155.889 where: short stacking energy: -476.388 Base-Backbone interact. energy: -3.107 local terms energy: -520.503497 where: bonds (distance) C4'-P energy: -98.743 bonds (distance) P-C4' energy: -93.957 flat angles C4'-P-C4' energy: -103.200 flat angles P-C4'-P energy: -75.338 tors. eta vs tors. theta energy: -149.266 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: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1578.328216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.328216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.469599 (E_RNA) where: Base-Base interactions energy: -1061.436 where: short stacking energy: -418.113 Base-Backbone interact. energy: 4.274 local terms energy: -525.307177 where: bonds (distance) C4'-P energy: -119.583 bonds (distance) P-C4' energy: -109.317 flat angles C4'-P-C4' energy: -107.727 flat angles P-C4'-P energy: -70.085 tors. eta vs tors. theta energy: -118.595 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1532.816159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.816159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.997922 (E_RNA) where: Base-Base interactions energy: -1061.904 where: short stacking energy: -437.740 Base-Backbone interact. energy: -0.238 local terms energy: -476.855621 where: bonds (distance) C4'-P energy: -76.379 bonds (distance) P-C4' energy: -106.929 flat angles C4'-P-C4' energy: -105.317 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -126.982 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2250.004605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.004605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.071229 (E_RNA) where: Base-Base interactions energy: -1562.706 where: short stacking energy: -646.696 Base-Backbone interact. energy: -1.170 local terms energy: -688.195611 where: bonds (distance) C4'-P energy: -123.653 bonds (distance) P-C4' energy: -126.387 flat angles C4'-P-C4' energy: -138.734 flat angles P-C4'-P energy: -96.430 tors. eta vs tors. theta energy: -202.992 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: 471 Temperature: 0.950000 Total energy: -2205.339462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.339462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.049721 (E_RNA) where: Base-Base interactions energy: -1522.984 where: short stacking energy: -629.394 Base-Backbone interact. energy: -4.109 local terms energy: -679.956711 where: bonds (distance) C4'-P energy: -125.099 bonds (distance) P-C4' energy: -118.830 flat angles C4'-P-C4' energy: -134.741 flat angles P-C4'-P energy: -102.516 tors. eta vs tors. theta energy: -198.771 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2047.151377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.151377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.312329 (E_RNA) where: Base-Base interactions energy: -1417.913 where: short stacking energy: -593.345 Base-Backbone interact. energy: 0.221 local terms energy: -631.619709 where: bonds (distance) C4'-P energy: -127.417 bonds (distance) P-C4' energy: -120.716 flat angles C4'-P-C4' energy: -111.554 flat angles P-C4'-P energy: -87.157 tors. eta vs tors. theta energy: -184.776 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1999.312143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.312143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.704105 (E_RNA) where: Base-Base interactions energy: -1366.705 where: short stacking energy: -571.689 Base-Backbone interact. energy: -2.395 local terms energy: -633.604903 where: bonds (distance) C4'-P energy: -120.589 bonds (distance) P-C4' energy: -114.889 flat angles C4'-P-C4' energy: -129.355 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -186.836 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: 5, replica: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1941.495333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.495333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.740842 (E_RNA) where: Base-Base interactions energy: -1352.661 where: short stacking energy: -554.085 Base-Backbone interact. energy: -1.257 local terms energy: -594.823158 where: bonds (distance) C4'-P energy: -111.868 bonds (distance) P-C4' energy: -91.617 flat angles C4'-P-C4' energy: -136.580 flat angles P-C4'-P energy: -84.645 tors. eta vs tors. theta energy: -170.113 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1863.700547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.700547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.283838 (E_RNA) where: Base-Base interactions energy: -1264.869 where: short stacking energy: -539.137 Base-Backbone interact. energy: -1.831 local terms energy: -600.584032 where: bonds (distance) C4'-P energy: -101.302 bonds (distance) P-C4' energy: -117.064 flat angles C4'-P-C4' energy: -127.319 flat angles P-C4'-P energy: -81.147 tors. eta vs tors. theta energy: -173.753 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1804.187478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.187478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.436663 (E_RNA) where: Base-Base interactions energy: -1230.561 where: short stacking energy: -521.067 Base-Backbone interact. energy: 0.696 local terms energy: -577.571992 where: bonds (distance) C4'-P energy: -110.744 bonds (distance) P-C4' energy: -113.329 flat angles C4'-P-C4' energy: -119.920 flat angles P-C4'-P energy: -70.824 tors. eta vs tors. theta energy: -162.755 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: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1744.315280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.315280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.572060 (E_RNA) where: Base-Base interactions energy: -1204.534 where: short stacking energy: -482.010 Base-Backbone interact. energy: -1.379 local terms energy: -539.659932 where: bonds (distance) C4'-P energy: -93.612 bonds (distance) P-C4' energy: -103.528 flat angles C4'-P-C4' energy: -117.889 flat angles P-C4'-P energy: -77.689 tors. eta vs tors. theta energy: -146.942 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1564.221720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.221720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.791137 (E_RNA) where: Base-Base interactions energy: -1060.237 where: short stacking energy: -455.344 Base-Backbone interact. energy: -0.292 local terms energy: -511.262245 where: bonds (distance) C4'-P energy: -111.600 bonds (distance) P-C4' energy: -105.420 flat angles C4'-P-C4' energy: -106.665 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -127.361 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1472.358447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.358447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.299762 (E_RNA) where: Base-Base interactions energy: -1014.454 where: short stacking energy: -417.526 Base-Backbone interact. energy: 0.972 local terms energy: -464.816925 where: bonds (distance) C4'-P energy: -93.220 bonds (distance) P-C4' energy: -96.556 flat angles C4'-P-C4' energy: -104.167 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -110.955 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2246.375513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.375513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.480379 (E_RNA) where: Base-Base interactions energy: -1554.626 where: short stacking energy: -645.755 Base-Backbone interact. energy: -1.334 local terms energy: -691.520798 where: bonds (distance) C4'-P energy: -117.498 bonds (distance) P-C4' energy: -130.872 flat angles C4'-P-C4' energy: -142.703 flat angles P-C4'-P energy: -98.580 tors. eta vs tors. theta energy: -201.868 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2192.291201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.291201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.967185 (E_RNA) where: Base-Base interactions energy: -1496.693 where: short stacking energy: -635.059 Base-Backbone interact. energy: 0.397 local terms energy: -697.670857 where: bonds (distance) C4'-P energy: -130.719 bonds (distance) P-C4' energy: -122.370 flat angles C4'-P-C4' energy: -135.515 flat angles P-C4'-P energy: -104.468 tors. eta vs tors. theta energy: -204.600 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2027.674869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.674869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.213139 (E_RNA) where: Base-Base interactions energy: -1370.922 where: short stacking energy: -581.538 Base-Backbone interact. energy: -1.624 local terms energy: -657.667839 where: bonds (distance) C4'-P energy: -130.664 bonds (distance) P-C4' energy: -107.966 flat angles C4'-P-C4' energy: -139.365 flat angles P-C4'-P energy: -95.698 tors. eta vs tors. theta energy: -183.975 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2018.737441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.737441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.092414 (E_RNA) where: Base-Base interactions energy: -1393.051 where: short stacking energy: -586.533 Base-Backbone interact. energy: -1.897 local terms energy: -630.144395 where: bonds (distance) C4'-P energy: -130.969 bonds (distance) P-C4' energy: -108.283 flat angles C4'-P-C4' energy: -128.071 flat angles P-C4'-P energy: -93.769 tors. eta vs tors. theta energy: -169.053 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1894.522917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.522917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.152050 (E_RNA) where: Base-Base interactions energy: -1302.562 where: short stacking energy: -537.631 Base-Backbone interact. energy: -1.727 local terms energy: -593.863114 where: bonds (distance) C4'-P energy: -101.474 bonds (distance) P-C4' energy: -98.877 flat angles C4'-P-C4' energy: -134.323 flat angles P-C4'-P energy: -77.495 tors. eta vs tors. theta energy: -181.693 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1863.997712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.997712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.862417 (E_RNA) where: Base-Base interactions energy: -1271.059 where: short stacking energy: -530.165 Base-Backbone interact. energy: -2.239 local terms energy: -592.564565 where: bonds (distance) C4'-P energy: -95.127 bonds (distance) P-C4' energy: -123.418 flat angles C4'-P-C4' energy: -123.156 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -164.931 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1794.689031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.689031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.382517 (E_RNA) where: Base-Base interactions energy: -1222.619 where: short stacking energy: -529.240 Base-Backbone interact. energy: -2.286 local terms energy: -573.477699 where: bonds (distance) C4'-P energy: -108.716 bonds (distance) P-C4' energy: -114.834 flat angles C4'-P-C4' energy: -131.556 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -155.760 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: 472 Temperature: 1.250000 Total energy: -1698.540396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.540396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.505229 (E_RNA) where: Base-Base interactions energy: -1179.103 where: short stacking energy: -496.274 Base-Backbone interact. energy: -2.950 local terms energy: -519.452745 where: bonds (distance) C4'-P energy: -102.470 bonds (distance) P-C4' energy: -97.916 flat angles C4'-P-C4' energy: -127.392 flat angles P-C4'-P energy: -56.036 tors. eta vs tors. theta energy: -135.638 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1607.542198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.542198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.316029 (E_RNA) where: Base-Base interactions energy: -1121.609 where: short stacking energy: -480.176 Base-Backbone interact. energy: 7.139 local terms energy: -499.846681 where: bonds (distance) C4'-P energy: -88.470 bonds (distance) P-C4' energy: -91.537 flat angles C4'-P-C4' energy: -107.238 flat angles P-C4'-P energy: -64.496 tors. eta vs tors. theta energy: -148.106 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: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1526.871115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.871115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.147887 (E_RNA) where: Base-Base interactions energy: -1040.484 where: short stacking energy: -424.107 Base-Backbone interact. energy: 1.280 local terms energy: -491.943415 where: bonds (distance) C4'-P energy: -79.557 bonds (distance) P-C4' energy: -97.911 flat angles C4'-P-C4' energy: -117.538 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -125.414 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2269.505072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.505072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.830601 (E_RNA) where: Base-Base interactions energy: -1596.330 where: short stacking energy: -647.173 Base-Backbone interact. energy: -1.877 local terms energy: -674.622950 where: bonds (distance) C4'-P energy: -113.899 bonds (distance) P-C4' energy: -122.820 flat angles C4'-P-C4' energy: -143.652 flat angles P-C4'-P energy: -86.996 tors. eta vs tors. theta energy: -207.256 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2181.115070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.115070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.086893 (E_RNA) where: Base-Base interactions energy: -1499.507 where: short stacking energy: -620.991 Base-Backbone interact. energy: -2.161 local terms energy: -682.419225 where: bonds (distance) C4'-P energy: -124.710 bonds (distance) P-C4' energy: -136.340 flat angles C4'-P-C4' energy: -135.093 flat angles P-C4'-P energy: -90.098 tors. eta vs tors. theta energy: -196.177 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2032.931582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.931582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.614416 (E_RNA) where: Base-Base interactions energy: -1398.779 where: short stacking energy: -578.916 Base-Backbone interact. energy: -0.072 local terms energy: -638.763651 where: bonds (distance) C4'-P energy: -114.660 bonds (distance) P-C4' energy: -107.642 flat angles C4'-P-C4' energy: -133.298 flat angles P-C4'-P energy: -102.461 tors. eta vs tors. theta energy: -180.703 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2006.941840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.941840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.584944 (E_RNA) where: Base-Base interactions energy: -1400.753 where: short stacking energy: -559.665 Base-Backbone interact. energy: -1.837 local terms energy: -608.994564 where: bonds (distance) C4'-P energy: -108.203 bonds (distance) P-C4' energy: -119.315 flat angles C4'-P-C4' energy: -136.717 flat angles P-C4'-P energy: -73.905 tors. eta vs tors. theta energy: -170.855 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1923.899385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.117585 (E_RNA) where: Base-Base interactions energy: -1296.476 where: short stacking energy: -541.358 Base-Backbone interact. energy: -0.835 local terms energy: -629.806211 where: bonds (distance) C4'-P energy: -126.812 bonds (distance) P-C4' energy: -102.240 flat angles C4'-P-C4' energy: -121.878 flat angles P-C4'-P energy: -105.452 tors. eta vs tors. theta energy: -173.425 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1824.205077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.205077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.192374 (E_RNA) where: Base-Base interactions energy: -1261.887 where: short stacking energy: -534.347 Base-Backbone interact. energy: -2.969 local terms energy: -563.336565 where: bonds (distance) C4'-P energy: -109.133 bonds (distance) P-C4' energy: -109.084 flat angles C4'-P-C4' energy: -115.852 flat angles P-C4'-P energy: -77.925 tors. eta vs tors. theta energy: -151.343 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1842.748874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.748874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.743027 (E_RNA) where: Base-Base interactions energy: -1258.124 where: short stacking energy: -513.446 Base-Backbone interact. energy: 0.164 local terms energy: -588.783532 where: bonds (distance) C4'-P energy: -115.377 bonds (distance) P-C4' energy: -125.073 flat angles C4'-P-C4' energy: -115.089 flat angles P-C4'-P energy: -77.098 tors. eta vs tors. theta energy: -156.147 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1708.266119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.266119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.481509 (E_RNA) where: Base-Base interactions energy: -1178.225 where: short stacking energy: -476.791 Base-Backbone interact. energy: -3.696 local terms energy: -535.560575 where: bonds (distance) C4'-P energy: -101.675 bonds (distance) P-C4' energy: -111.984 flat angles C4'-P-C4' energy: -113.692 flat angles P-C4'-P energy: -53.285 tors. eta vs tors. theta energy: -154.925 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1543.156583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.156583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.041724 (E_RNA) where: Base-Base interactions energy: -1076.241 where: short stacking energy: -437.767 Base-Backbone interact. energy: 6.911 local terms energy: -476.711809 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -97.556 flat angles C4'-P-C4' energy: -108.164 flat angles P-C4'-P energy: -68.437 tors. eta vs tors. theta energy: -115.809 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: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1526.074539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.074539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.291197 (E_RNA) where: Base-Base interactions energy: -1026.563 where: short stacking energy: -410.779 Base-Backbone interact. energy: -1.018 local terms energy: -507.709450 where: bonds (distance) C4'-P energy: -96.260 bonds (distance) P-C4' energy: -116.493 flat angles C4'-P-C4' energy: -93.546 flat angles P-C4'-P energy: -83.934 tors. eta vs tors. theta energy: -117.476 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2266.002425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.002425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.570812 (E_RNA) where: Base-Base interactions energy: -1572.990 where: short stacking energy: -648.498 Base-Backbone interact. energy: -3.276 local terms energy: -693.304632 where: bonds (distance) C4'-P energy: -125.747 bonds (distance) P-C4' energy: -127.377 flat angles C4'-P-C4' energy: -139.345 flat angles P-C4'-P energy: -96.591 tors. eta vs tors. theta energy: -204.244 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2176.796170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.796170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.278082 (E_RNA) where: Base-Base interactions energy: -1503.977 where: short stacking energy: -636.514 Base-Backbone interact. energy: -2.120 local terms energy: -672.181707 where: bonds (distance) C4'-P energy: -129.878 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -142.652 flat angles P-C4'-P energy: -84.772 tors. eta vs tors. theta energy: -206.991 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2010.700542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.700542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.667710 (E_RNA) where: Base-Base interactions energy: -1372.490 where: short stacking energy: -575.582 Base-Backbone interact. energy: 0.896 local terms energy: -643.074363 where: bonds (distance) C4'-P energy: -124.877 bonds (distance) P-C4' energy: -112.843 flat angles C4'-P-C4' energy: -134.310 flat angles P-C4'-P energy: -84.507 tors. eta vs tors. theta energy: -186.536 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1987.139879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.139879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.095506 (E_RNA) where: Base-Base interactions energy: -1371.132 where: short stacking energy: -560.091 Base-Backbone interact. energy: -1.767 local terms energy: -616.196906 where: bonds (distance) C4'-P energy: -119.884 bonds (distance) P-C4' energy: -105.011 flat angles C4'-P-C4' energy: -135.490 flat angles P-C4'-P energy: -74.834 tors. eta vs tors. theta energy: -180.978 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1910.063362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.063362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.959972 (E_RNA) where: Base-Base interactions energy: -1308.448 where: short stacking energy: -553.997 Base-Backbone interact. energy: -1.517 local terms energy: -602.995255 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -123.932 flat angles C4'-P-C4' energy: -130.813 flat angles P-C4'-P energy: -72.916 tors. eta vs tors. theta energy: -173.015 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1829.661369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.661369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.946676 (E_RNA) where: Base-Base interactions energy: -1247.390 where: short stacking energy: -536.265 Base-Backbone interact. energy: 1.675 local terms energy: -592.232638 where: bonds (distance) C4'-P energy: -101.003 bonds (distance) P-C4' energy: -113.251 flat angles C4'-P-C4' energy: -121.079 flat angles P-C4'-P energy: -76.981 tors. eta vs tors. theta energy: -179.920 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1795.562844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.562844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.716488 (E_RNA) where: Base-Base interactions energy: -1235.854 where: short stacking energy: -527.170 Base-Backbone interact. energy: -0.008 local terms energy: -562.855219 where: bonds (distance) C4'-P energy: -105.884 bonds (distance) P-C4' energy: -101.004 flat angles C4'-P-C4' energy: -125.793 flat angles P-C4'-P energy: -83.508 tors. eta vs tors. theta energy: -146.666 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1754.210685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.210685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.514033 (E_RNA) where: Base-Base interactions energy: -1212.743 where: short stacking energy: -517.999 Base-Backbone interact. energy: 2.523 local terms energy: -549.294173 where: bonds (distance) C4'-P energy: -104.752 bonds (distance) P-C4' energy: -97.389 flat angles C4'-P-C4' energy: -122.450 flat angles P-C4'-P energy: -72.838 tors. eta vs tors. theta energy: -151.865 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1598.358382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.358382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.078843 (E_RNA) where: Base-Base interactions energy: -1101.470 where: short stacking energy: -439.558 Base-Backbone interact. energy: 0.022 local terms energy: -500.630692 where: bonds (distance) C4'-P energy: -85.098 bonds (distance) P-C4' energy: -111.871 flat angles C4'-P-C4' energy: -108.408 flat angles P-C4'-P energy: -76.272 tors. eta vs tors. theta energy: -118.982 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1486.814229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.814229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.667901 (E_RNA) where: Base-Base interactions energy: -962.874 where: short stacking energy: -408.762 Base-Backbone interact. energy: 0.447 local terms energy: -533.241340 where: bonds (distance) C4'-P energy: -112.332 bonds (distance) P-C4' energy: -110.812 flat angles C4'-P-C4' energy: -108.943 flat angles P-C4'-P energy: -68.316 tors. eta vs tors. theta energy: -132.839 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: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2251.643689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.643689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.369635 (E_RNA) where: Base-Base interactions energy: -1565.331 where: short stacking energy: -659.306 Base-Backbone interact. energy: -3.015 local terms energy: -686.022849 where: bonds (distance) C4'-P energy: -107.822 bonds (distance) P-C4' energy: -135.327 flat angles C4'-P-C4' energy: -142.676 flat angles P-C4'-P energy: -98.084 tors. eta vs tors. theta energy: -202.114 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2160.918300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.918300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.485567 (E_RNA) where: Base-Base interactions energy: -1466.195 where: short stacking energy: -624.810 Base-Backbone interact. energy: -0.843 local terms energy: -695.446913 where: bonds (distance) C4'-P energy: -111.456 bonds (distance) P-C4' energy: -130.109 flat angles C4'-P-C4' energy: -148.392 flat angles P-C4'-P energy: -99.436 tors. eta vs tors. theta energy: -206.055 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2065.467290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.467290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.769373 (E_RNA) where: Base-Base interactions energy: -1429.475 where: short stacking energy: -596.551 Base-Backbone interact. energy: 4.846 local terms energy: -643.140924 where: bonds (distance) C4'-P energy: -125.704 bonds (distance) P-C4' energy: -108.007 flat angles C4'-P-C4' energy: -136.721 flat angles P-C4'-P energy: -83.521 tors. eta vs tors. theta energy: -189.189 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1982.288388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.288388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.004992 (E_RNA) where: Base-Base interactions energy: -1348.437 where: short stacking energy: -576.082 Base-Backbone interact. energy: -0.457 local terms energy: -636.110702 where: bonds (distance) C4'-P energy: -115.618 bonds (distance) P-C4' energy: -122.706 flat angles C4'-P-C4' energy: -127.691 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -183.355 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1963.352092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.352092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.125135 (E_RNA) where: Base-Base interactions energy: -1350.001 where: short stacking energy: -543.136 Base-Backbone interact. energy: -1.672 local terms energy: -614.453007 where: bonds (distance) C4'-P energy: -113.775 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -132.558 flat angles P-C4'-P energy: -75.438 tors. eta vs tors. theta energy: -177.351 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1810.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.399783 (E_RNA) where: Base-Base interactions energy: -1254.862 where: short stacking energy: -491.201 Base-Backbone interact. energy: -0.922 local terms energy: -557.615280 where: bonds (distance) C4'-P energy: -94.446 bonds (distance) P-C4' energy: -99.529 flat angles C4'-P-C4' energy: -123.068 flat angles P-C4'-P energy: -85.998 tors. eta vs tors. theta energy: -154.574 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1815.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.914309 (E_RNA) where: Base-Base interactions energy: -1253.314 where: short stacking energy: -513.478 Base-Backbone interact. energy: -2.424 local terms energy: -562.176526 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -93.982 flat angles C4'-P-C4' energy: -117.918 flat angles P-C4'-P energy: -85.272 tors. eta vs tors. theta energy: -171.552 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1760.842099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.842099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.633989 (E_RNA) where: Base-Base interactions energy: -1200.948 where: short stacking energy: -504.986 Base-Backbone interact. energy: 2.365 local terms energy: -565.051095 where: bonds (distance) C4'-P energy: -97.618 bonds (distance) P-C4' energy: -106.423 flat angles C4'-P-C4' energy: -124.770 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -163.919 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: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1630.235828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.235828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.313229 (E_RNA) where: Base-Base interactions energy: -1105.289 where: short stacking energy: -451.696 Base-Backbone interact. energy: -2.356 local terms energy: -526.667917 where: bonds (distance) C4'-P energy: -111.781 bonds (distance) P-C4' energy: -86.092 flat angles C4'-P-C4' energy: -116.542 flat angles P-C4'-P energy: -76.331 tors. eta vs tors. theta energy: -135.922 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1485.971311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.971311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.212157 (E_RNA) where: Base-Base interactions energy: -1010.630 where: short stacking energy: -407.015 Base-Backbone interact. energy: -2.972 local terms energy: -477.610002 where: bonds (distance) C4'-P energy: -103.813 bonds (distance) P-C4' energy: -89.143 flat angles C4'-P-C4' energy: -104.886 flat angles P-C4'-P energy: -66.382 tors. eta vs tors. theta energy: -113.387 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2268.852427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.852427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.742385 (E_RNA) where: Base-Base interactions energy: -1582.744 where: short stacking energy: -633.978 Base-Backbone interact. energy: -2.113 local terms energy: -685.885073 where: bonds (distance) C4'-P energy: -108.641 bonds (distance) P-C4' energy: -137.494 flat angles C4'-P-C4' energy: -146.555 flat angles P-C4'-P energy: -95.329 tors. eta vs tors. theta energy: -197.866 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: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2200.116722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.116722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.866200 (E_RNA) where: Base-Base interactions energy: -1513.223 where: short stacking energy: -641.252 Base-Backbone interact. energy: -0.250 local terms energy: -688.392518 where: bonds (distance) C4'-P energy: -124.227 bonds (distance) P-C4' energy: -112.064 flat angles C4'-P-C4' energy: -143.508 flat angles P-C4'-P energy: -99.658 tors. eta vs tors. theta energy: -208.935 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2016.451801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.451801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.456885 (E_RNA) where: Base-Base interactions energy: -1385.066 where: short stacking energy: -579.024 Base-Backbone interact. energy: 2.367 local terms energy: -636.758067 where: bonds (distance) C4'-P energy: -109.841 bonds (distance) P-C4' energy: -123.182 flat angles C4'-P-C4' energy: -134.862 flat angles P-C4'-P energy: -89.762 tors. eta vs tors. theta energy: -179.112 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: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1977.508411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.508411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.782665 (E_RNA) where: Base-Base interactions energy: -1356.998 where: short stacking energy: -561.137 Base-Backbone interact. energy: 0.217 local terms energy: -624.002182 where: bonds (distance) C4'-P energy: -118.033 bonds (distance) P-C4' energy: -116.318 flat angles C4'-P-C4' energy: -132.380 flat angles P-C4'-P energy: -79.219 tors. eta vs tors. theta energy: -178.053 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1945.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.240666 (E_RNA) where: Base-Base interactions energy: -1371.991 where: short stacking energy: -586.649 Base-Backbone interact. energy: -2.609 local terms energy: -575.640850 where: bonds (distance) C4'-P energy: -97.944 bonds (distance) P-C4' energy: -114.857 flat angles C4'-P-C4' energy: -117.273 flat angles P-C4'-P energy: -73.621 tors. eta vs tors. theta energy: -171.945 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1843.826248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.826248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.890329 (E_RNA) where: Base-Base interactions energy: -1260.879 where: short stacking energy: -538.495 Base-Backbone interact. energy: 4.193 local terms energy: -591.203610 where: bonds (distance) C4'-P energy: -116.447 bonds (distance) P-C4' energy: -109.253 flat angles C4'-P-C4' energy: -125.674 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -160.434 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1840.449230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.449230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.783918 (E_RNA) where: Base-Base interactions energy: -1244.887 where: short stacking energy: -531.852 Base-Backbone interact. energy: -2.416 local terms energy: -596.480907 where: bonds (distance) C4'-P energy: -105.250 bonds (distance) P-C4' energy: -95.274 flat angles C4'-P-C4' energy: -128.925 flat angles P-C4'-P energy: -97.932 tors. eta vs tors. theta energy: -169.100 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1677.627583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.627583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.555737 (E_RNA) where: Base-Base interactions energy: -1139.652 where: short stacking energy: -484.759 Base-Backbone interact. energy: -0.202 local terms energy: -546.701859 where: bonds (distance) C4'-P energy: -94.185 bonds (distance) P-C4' energy: -104.987 flat angles C4'-P-C4' energy: -119.134 flat angles P-C4'-P energy: -78.923 tors. eta vs tors. theta energy: -149.473 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: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1626.316724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.316724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.823409 (E_RNA) where: Base-Base interactions energy: -1115.262 where: short stacking energy: -453.194 Base-Backbone interact. energy: -1.900 local terms energy: -516.661628 where: bonds (distance) C4'-P energy: -87.470 bonds (distance) P-C4' energy: -98.588 flat angles C4'-P-C4' energy: -108.629 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -136.875 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1503.150179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.150179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.884955 (E_RNA) where: Base-Base interactions energy: -1055.123 where: short stacking energy: -419.506 Base-Backbone interact. energy: 1.458 local terms energy: -455.219455 where: bonds (distance) C4'-P energy: -79.881 bonds (distance) P-C4' energy: -94.417 flat angles C4'-P-C4' energy: -97.777 flat angles P-C4'-P energy: -55.952 tors. eta vs tors. theta energy: -127.192 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2252.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.729520 (E_RNA) where: Base-Base interactions energy: -1599.527 where: short stacking energy: -645.094 Base-Backbone interact. energy: -1.945 local terms energy: -654.256775 where: bonds (distance) C4'-P energy: -115.816 bonds (distance) P-C4' energy: -106.835 flat angles C4'-P-C4' energy: -133.636 flat angles P-C4'-P energy: -99.979 tors. eta vs tors. theta energy: -197.991 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: 477 Temperature: 0.950000 Total energy: -2167.727753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.727753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.957185 (E_RNA) where: Base-Base interactions energy: -1505.539 where: short stacking energy: -642.086 Base-Backbone interact. energy: 0.266 local terms energy: -666.683773 where: bonds (distance) C4'-P energy: -100.633 bonds (distance) P-C4' energy: -132.509 flat angles C4'-P-C4' energy: -132.526 flat angles P-C4'-P energy: -96.914 tors. eta vs tors. theta energy: -204.102 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2004.909052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.909052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.899919 (E_RNA) where: Base-Base interactions energy: -1371.707 where: short stacking energy: -558.932 Base-Backbone interact. energy: -0.218 local terms energy: -634.975006 where: bonds (distance) C4'-P energy: -106.838 bonds (distance) P-C4' energy: -125.196 flat angles C4'-P-C4' energy: -142.892 flat angles P-C4'-P energy: -76.386 tors. eta vs tors. theta energy: -183.664 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: 477 Temperature: 1.050000 Total energy: -1980.389333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.389333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.229367 (E_RNA) where: Base-Base interactions energy: -1384.562 where: short stacking energy: -547.474 Base-Backbone interact. energy: 0.760 local terms energy: -599.427137 where: bonds (distance) C4'-P energy: -99.683 bonds (distance) P-C4' energy: -114.345 flat angles C4'-P-C4' energy: -137.018 flat angles P-C4'-P energy: -70.721 tors. eta vs tors. theta energy: -177.660 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: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1913.372085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.372085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.119852 (E_RNA) where: Base-Base interactions energy: -1288.843 where: short stacking energy: -536.774 Base-Backbone interact. energy: -1.672 local terms energy: -625.604892 where: bonds (distance) C4'-P energy: -106.022 bonds (distance) P-C4' energy: -124.676 flat angles C4'-P-C4' energy: -142.254 flat angles P-C4'-P energy: -83.249 tors. eta vs tors. theta energy: -169.404 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1791.603321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.603321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.283983 (E_RNA) where: Base-Base interactions energy: -1219.083 where: short stacking energy: -540.492 Base-Backbone interact. energy: 0.587 local terms energy: -575.788185 where: bonds (distance) C4'-P energy: -96.537 bonds (distance) P-C4' energy: -119.720 flat angles C4'-P-C4' energy: -130.996 flat angles P-C4'-P energy: -77.276 tors. eta vs tors. theta energy: -151.259 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1729.856969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.856969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.566795 (E_RNA) where: Base-Base interactions energy: -1200.973 where: short stacking energy: -501.782 Base-Backbone interact. energy: -2.077 local terms energy: -532.516267 where: bonds (distance) C4'-P energy: -101.110 bonds (distance) P-C4' energy: -84.691 flat angles C4'-P-C4' energy: -117.656 flat angles P-C4'-P energy: -73.537 tors. eta vs tors. theta energy: -155.522 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1720.863040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.863040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.434123 (E_RNA) where: Base-Base interactions energy: -1198.183 where: short stacking energy: -507.364 Base-Backbone interact. energy: -1.579 local terms energy: -528.672178 where: bonds (distance) C4'-P energy: -90.320 bonds (distance) P-C4' energy: -101.355 flat angles C4'-P-C4' energy: -99.700 flat angles P-C4'-P energy: -77.232 tors. eta vs tors. theta energy: -160.065 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1670.812505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.812505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.053177 (E_RNA) where: Base-Base interactions energy: -1158.403 where: short stacking energy: -484.115 Base-Backbone interact. energy: -5.446 local terms energy: -514.204268 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -95.930 flat angles C4'-P-C4' energy: -125.857 flat angles P-C4'-P energy: -66.248 tors. eta vs tors. theta energy: -150.581 Dist. restrs. and SS energy: 7.241 (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: 477 Temperature: 1.350000 Total energy: -1535.608322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.608322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.350313 (E_RNA) where: Base-Base interactions energy: -1065.572 where: short stacking energy: -446.360 Base-Backbone interact. energy: -1.904 local terms energy: -473.874761 where: bonds (distance) C4'-P energy: -88.329 bonds (distance) P-C4' energy: -70.175 flat angles C4'-P-C4' energy: -126.255 flat angles P-C4'-P energy: -66.601 tors. eta vs tors. theta energy: -122.515 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2269.246004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.246004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.034631 (E_RNA) where: Base-Base interactions energy: -1569.012 where: short stacking energy: -658.830 Base-Backbone interact. energy: -5.130 local terms energy: -699.892590 where: bonds (distance) C4'-P energy: -122.310 bonds (distance) P-C4' energy: -114.796 flat angles C4'-P-C4' energy: -146.134 flat angles P-C4'-P energy: -107.922 tors. eta vs tors. theta energy: -208.731 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2177.849909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.605598 (E_RNA) where: Base-Base interactions energy: -1468.098 where: short stacking energy: -647.333 Base-Backbone interact. energy: -1.073 local terms energy: -710.434654 where: bonds (distance) C4'-P energy: -125.826 bonds (distance) P-C4' energy: -119.902 flat angles C4'-P-C4' energy: -143.214 flat angles P-C4'-P energy: -112.845 tors. eta vs tors. theta energy: -208.648 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2044.275510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.275510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.851646 (E_RNA) where: Base-Base interactions energy: -1438.374 where: short stacking energy: -562.984 Base-Backbone interact. energy: -3.640 local terms energy: -604.837678 where: bonds (distance) C4'-P energy: -99.090 bonds (distance) P-C4' energy: -117.338 flat angles C4'-P-C4' energy: -124.054 flat angles P-C4'-P energy: -85.195 tors. eta vs tors. theta energy: -179.161 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: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1989.000916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.000916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.830929 (E_RNA) where: Base-Base interactions energy: -1361.606 where: short stacking energy: -559.064 Base-Backbone interact. energy: 1.122 local terms energy: -631.346790 where: bonds (distance) C4'-P energy: -107.702 bonds (distance) P-C4' energy: -120.312 flat angles C4'-P-C4' energy: -129.927 flat angles P-C4'-P energy: -91.623 tors. eta vs tors. theta energy: -181.782 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1931.891822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.891822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.809590 (E_RNA) where: Base-Base interactions energy: -1336.707 where: short stacking energy: -544.675 Base-Backbone interact. energy: 3.665 local terms energy: -601.767566 where: bonds (distance) C4'-P energy: -115.346 bonds (distance) P-C4' energy: -113.680 flat angles C4'-P-C4' energy: -132.325 flat angles P-C4'-P energy: -73.493 tors. eta vs tors. theta energy: -166.923 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: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1797.940777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.940777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.318544 (E_RNA) where: Base-Base interactions energy: -1239.686 where: short stacking energy: -507.878 Base-Backbone interact. energy: -4.603 local terms energy: -556.029700 where: bonds (distance) C4'-P energy: -107.879 bonds (distance) P-C4' energy: -90.261 flat angles C4'-P-C4' energy: -115.900 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -161.200 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1807.772685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.772685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.027550 (E_RNA) where: Base-Base interactions energy: -1227.211 where: short stacking energy: -521.724 Base-Backbone interact. energy: -3.336 local terms energy: -578.481325 where: bonds (distance) C4'-P energy: -116.498 bonds (distance) P-C4' energy: -95.029 flat angles C4'-P-C4' energy: -117.184 flat angles P-C4'-P energy: -77.712 tors. eta vs tors. theta energy: -172.058 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: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1716.358080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.358080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.404663 (E_RNA) where: Base-Base interactions energy: -1201.520 where: short stacking energy: -499.658 Base-Backbone interact. energy: -1.118 local terms energy: -519.766909 where: bonds (distance) C4'-P energy: -92.974 bonds (distance) P-C4' energy: -96.478 flat angles C4'-P-C4' energy: -115.069 flat angles P-C4'-P energy: -55.819 tors. eta vs tors. theta energy: -159.427 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1697.807718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.807718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.561584 (E_RNA) where: Base-Base interactions energy: -1180.510 where: short stacking energy: -477.965 Base-Backbone interact. energy: -0.784 local terms energy: -527.267935 where: bonds (distance) C4'-P energy: -86.387 bonds (distance) P-C4' energy: -89.066 flat angles C4'-P-C4' energy: -116.250 flat angles P-C4'-P energy: -81.416 tors. eta vs tors. theta energy: -154.149 Dist. restrs. and SS energy: 10.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1534.720393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.605131 (E_RNA) where: Base-Base interactions energy: -1055.464 where: short stacking energy: -443.978 Base-Backbone interact. energy: -0.260 local terms energy: -486.881209 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -108.866 flat angles C4'-P-C4' energy: -99.799 flat angles P-C4'-P energy: -66.427 tors. eta vs tors. theta energy: -136.228 Dist. restrs. and SS energy: 7.885 (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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2256.910113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.910113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.087026 (E_RNA) where: Base-Base interactions energy: -1557.308 where: short stacking energy: -665.596 Base-Backbone interact. energy: -0.275 local terms energy: -702.503589 where: bonds (distance) C4'-P energy: -123.374 bonds (distance) P-C4' energy: -124.737 flat angles C4'-P-C4' energy: -145.284 flat angles P-C4'-P energy: -104.391 tors. eta vs tors. theta energy: -204.717 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2176.893110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.893110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.025806 (E_RNA) where: Base-Base interactions energy: -1504.924 where: short stacking energy: -628.587 Base-Backbone interact. energy: -0.929 local terms energy: -675.172932 where: bonds (distance) C4'-P energy: -113.190 bonds (distance) P-C4' energy: -117.899 flat angles C4'-P-C4' energy: -145.920 flat angles P-C4'-P energy: -93.007 tors. eta vs tors. theta energy: -205.157 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: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2067.221865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.221865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.093682 (E_RNA) where: Base-Base interactions energy: -1442.920 where: short stacking energy: -591.329 Base-Backbone interact. energy: -2.329 local terms energy: -629.844723 where: bonds (distance) C4'-P energy: -106.731 bonds (distance) P-C4' energy: -120.128 flat angles C4'-P-C4' energy: -131.075 flat angles P-C4'-P energy: -91.381 tors. eta vs tors. theta energy: -180.531 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: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2041.159093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.159093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.932997 (E_RNA) where: Base-Base interactions energy: -1380.566 where: short stacking energy: -575.851 Base-Backbone interact. energy: -4.270 local terms energy: -659.096579 where: bonds (distance) C4'-P energy: -112.808 bonds (distance) P-C4' energy: -115.279 flat angles C4'-P-C4' energy: -142.133 flat angles P-C4'-P energy: -97.568 tors. eta vs tors. theta energy: -191.308 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1932.097168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.097168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.746842 (E_RNA) where: Base-Base interactions energy: -1296.227 where: short stacking energy: -543.088 Base-Backbone interact. energy: -0.188 local terms energy: -639.331872 where: bonds (distance) C4'-P energy: -120.788 bonds (distance) P-C4' energy: -113.981 flat angles C4'-P-C4' energy: -134.483 flat angles P-C4'-P energy: -94.501 tors. eta vs tors. theta energy: -175.579 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1801.763710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.763710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.840748 (E_RNA) where: Base-Base interactions energy: -1241.507 where: short stacking energy: -508.077 Base-Backbone interact. energy: 2.096 local terms energy: -565.429282 where: bonds (distance) C4'-P energy: -125.254 bonds (distance) P-C4' energy: -95.977 flat angles C4'-P-C4' energy: -100.651 flat angles P-C4'-P energy: -76.829 tors. eta vs tors. theta energy: -166.719 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: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1781.584677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.584677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.806581 (E_RNA) where: Base-Base interactions energy: -1220.468 where: short stacking energy: -510.751 Base-Backbone interact. energy: -2.305 local terms energy: -563.033696 where: bonds (distance) C4'-P energy: -111.290 bonds (distance) P-C4' energy: -101.104 flat angles C4'-P-C4' energy: -119.779 flat angles P-C4'-P energy: -67.455 tors. eta vs tors. theta energy: -163.406 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1706.073044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.073044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.284993 (E_RNA) where: Base-Base interactions energy: -1180.207 where: short stacking energy: -483.579 Base-Backbone interact. energy: 0.418 local terms energy: -530.495732 where: bonds (distance) C4'-P energy: -91.832 bonds (distance) P-C4' energy: -93.506 flat angles C4'-P-C4' energy: -126.380 flat angles P-C4'-P energy: -77.881 tors. eta vs tors. theta energy: -140.896 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1616.633548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.633548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.150001 (E_RNA) where: Base-Base interactions energy: -1111.830 where: short stacking energy: -447.471 Base-Backbone interact. energy: -3.931 local terms energy: -507.388939 where: bonds (distance) C4'-P energy: -94.948 bonds (distance) P-C4' energy: -98.314 flat angles C4'-P-C4' energy: -98.457 flat angles P-C4'-P energy: -68.763 tors. eta vs tors. theta energy: -146.907 Dist. restrs. and SS energy: 6.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1563.142120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.142120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.457455 (E_RNA) where: Base-Base interactions energy: -1086.218 where: short stacking energy: -457.473 Base-Backbone interact. energy: -2.173 local terms energy: -478.066297 where: bonds (distance) C4'-P energy: -94.856 bonds (distance) P-C4' energy: -84.621 flat angles C4'-P-C4' energy: -108.945 flat angles P-C4'-P energy: -66.151 tors. eta vs tors. theta energy: -123.493 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2284.661225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.661225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.861187 (E_RNA) where: Base-Base interactions energy: -1628.596 where: short stacking energy: -666.760 Base-Backbone interact. energy: -1.554 local terms energy: -657.710962 where: bonds (distance) C4'-P energy: -108.367 bonds (distance) P-C4' energy: -117.766 flat angles C4'-P-C4' energy: -137.342 flat angles P-C4'-P energy: -91.412 tors. eta vs tors. theta energy: -202.823 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2186.745874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.745874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.785920 (E_RNA) where: Base-Base interactions energy: -1512.722 where: short stacking energy: -626.446 Base-Backbone interact. energy: 0.644 local terms energy: -676.708285 where: bonds (distance) C4'-P energy: -128.977 bonds (distance) P-C4' energy: -104.854 flat angles C4'-P-C4' energy: -138.555 flat angles P-C4'-P energy: -104.598 tors. eta vs tors. theta energy: -199.725 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2067.916457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.916457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.076997 (E_RNA) where: Base-Base interactions energy: -1429.082 where: short stacking energy: -591.032 Base-Backbone interact. energy: -2.752 local terms energy: -640.243065 where: bonds (distance) C4'-P energy: -119.218 bonds (distance) P-C4' energy: -118.533 flat angles C4'-P-C4' energy: -137.235 flat angles P-C4'-P energy: -76.298 tors. eta vs tors. theta energy: -188.960 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2012.882807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.882807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.207087 (E_RNA) where: Base-Base interactions energy: -1391.251 where: short stacking energy: -587.758 Base-Backbone interact. energy: -0.480 local terms energy: -623.476168 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -111.557 flat angles C4'-P-C4' energy: -128.416 flat angles P-C4'-P energy: -89.288 tors. eta vs tors. theta energy: -185.832 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -1908.441899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.441899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.108935 (E_RNA) where: Base-Base interactions energy: -1306.014 where: short stacking energy: -540.491 Base-Backbone interact. energy: -1.859 local terms energy: -604.235627 where: bonds (distance) C4'-P energy: -109.138 bonds (distance) P-C4' energy: -108.030 flat angles C4'-P-C4' energy: -116.698 flat angles P-C4'-P energy: -91.714 tors. eta vs tors. theta energy: -178.655 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1840.468989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.468989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.649622 (E_RNA) where: Base-Base interactions energy: -1242.361 where: short stacking energy: -529.363 Base-Backbone interact. energy: -1.818 local terms energy: -598.470820 where: bonds (distance) C4'-P energy: -112.065 bonds (distance) P-C4' energy: -120.139 flat angles C4'-P-C4' energy: -119.643 flat angles P-C4'-P energy: -70.263 tors. eta vs tors. theta energy: -176.361 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1817.018525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.018525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.339594 (E_RNA) where: Base-Base interactions energy: -1238.288 where: short stacking energy: -517.943 Base-Backbone interact. energy: -0.273 local terms energy: -582.779230 where: bonds (distance) C4'-P energy: -110.050 bonds (distance) P-C4' energy: -109.674 flat angles C4'-P-C4' energy: -119.030 flat angles P-C4'-P energy: -85.193 tors. eta vs tors. theta energy: -158.832 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1663.875401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.875401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.681315 (E_RNA) where: Base-Base interactions energy: -1130.986 where: short stacking energy: -463.125 Base-Backbone interact. energy: -1.311 local terms energy: -543.384446 where: bonds (distance) C4'-P energy: -103.536 bonds (distance) P-C4' energy: -104.593 flat angles C4'-P-C4' energy: -121.936 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -140.430 Dist. restrs. and SS energy: 11.806 (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: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1646.076210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.076210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.129036 (E_RNA) where: Base-Base interactions energy: -1115.307 where: short stacking energy: -476.756 Base-Backbone interact. energy: -1.586 local terms energy: -533.236265 where: bonds (distance) C4'-P energy: -95.699 bonds (distance) P-C4' energy: -119.878 flat angles C4'-P-C4' energy: -113.317 flat angles P-C4'-P energy: -65.930 tors. eta vs tors. theta energy: -138.412 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: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1567.454876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.454876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.606567 (E_RNA) where: Base-Base interactions energy: -1054.969 where: short stacking energy: -458.636 Base-Backbone interact. energy: -0.360 local terms energy: -516.277797 where: bonds (distance) C4'-P energy: -97.645 bonds (distance) P-C4' energy: -105.160 flat angles C4'-P-C4' energy: -113.667 flat angles P-C4'-P energy: -67.321 tors. eta vs tors. theta energy: -132.484 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2290.353495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.353495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.457076 (E_RNA) where: Base-Base interactions energy: -1593.217 where: short stacking energy: -665.147 Base-Backbone interact. energy: -2.196 local terms energy: -698.044561 where: bonds (distance) C4'-P energy: -123.314 bonds (distance) P-C4' energy: -133.125 flat angles C4'-P-C4' energy: -140.533 flat angles P-C4'-P energy: -91.574 tors. eta vs tors. theta energy: -209.498 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2192.276382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.276382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.149505 (E_RNA) where: Base-Base interactions energy: -1500.941 where: short stacking energy: -640.053 Base-Backbone interact. energy: -2.239 local terms energy: -690.969334 where: bonds (distance) C4'-P energy: -126.692 bonds (distance) P-C4' energy: -128.380 flat angles C4'-P-C4' energy: -140.009 flat angles P-C4'-P energy: -89.617 tors. eta vs tors. theta energy: -206.272 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: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2055.085787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.085787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.183964 (E_RNA) where: Base-Base interactions energy: -1438.010 where: short stacking energy: -582.505 Base-Backbone interact. energy: -1.343 local terms energy: -619.831872 where: bonds (distance) C4'-P energy: -123.928 bonds (distance) P-C4' energy: -105.035 flat angles C4'-P-C4' energy: -116.375 flat angles P-C4'-P energy: -83.830 tors. eta vs tors. theta energy: -190.664 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2016.635442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.635442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.453373 (E_RNA) where: Base-Base interactions energy: -1401.127 where: short stacking energy: -596.493 Base-Backbone interact. energy: -1.003 local terms energy: -617.323339 where: bonds (distance) C4'-P energy: -108.249 bonds (distance) P-C4' energy: -116.195 flat angles C4'-P-C4' energy: -111.020 flat angles P-C4'-P energy: -92.274 tors. eta vs tors. theta energy: -189.586 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: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1922.140758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.140758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.520093 (E_RNA) where: Base-Base interactions energy: -1300.219 where: short stacking energy: -556.419 Base-Backbone interact. energy: -3.981 local terms energy: -620.319773 where: bonds (distance) C4'-P energy: -118.085 bonds (distance) P-C4' energy: -111.435 flat angles C4'-P-C4' energy: -125.675 flat angles P-C4'-P energy: -84.016 tors. eta vs tors. theta energy: -181.109 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -1850.776227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.776227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.682687 (E_RNA) where: Base-Base interactions energy: -1255.761 where: short stacking energy: -536.373 Base-Backbone interact. energy: -2.303 local terms energy: -595.618141 where: bonds (distance) C4'-P energy: -103.900 bonds (distance) P-C4' energy: -110.217 flat angles C4'-P-C4' energy: -132.551 flat angles P-C4'-P energy: -75.076 tors. eta vs tors. theta energy: -173.875 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: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1821.845615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.845615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.175142 (E_RNA) where: Base-Base interactions energy: -1269.789 where: short stacking energy: -538.065 Base-Backbone interact. energy: -1.729 local terms energy: -555.657161 where: bonds (distance) C4'-P energy: -119.939 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -119.238 flat angles P-C4'-P energy: -75.319 tors. eta vs tors. theta energy: -168.177 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1690.178264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.178264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.162897 (E_RNA) where: Base-Base interactions energy: -1151.340 where: short stacking energy: -469.728 Base-Backbone interact. energy: -0.958 local terms energy: -543.865247 where: bonds (distance) C4'-P energy: -85.230 bonds (distance) P-C4' energy: -121.060 flat angles C4'-P-C4' energy: -117.256 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -141.406 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1707.904994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.904994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.585897 (E_RNA) where: Base-Base interactions energy: -1168.760 where: short stacking energy: -484.136 Base-Backbone interact. energy: -2.649 local terms energy: -548.176894 where: bonds (distance) C4'-P energy: -115.169 bonds (distance) P-C4' energy: -96.609 flat angles C4'-P-C4' energy: -116.688 flat angles P-C4'-P energy: -68.681 tors. eta vs tors. theta energy: -151.030 Dist. restrs. and SS energy: 11.681 (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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1528.998873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.998873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.433069 (E_RNA) where: Base-Base interactions energy: -1024.197 where: short stacking energy: -419.280 Base-Backbone interact. energy: 0.333 local terms energy: -512.568365 where: bonds (distance) C4'-P energy: -100.994 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -128.430 flat angles P-C4'-P energy: -82.909 tors. eta vs tors. theta energy: -126.901 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2295.623713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.623713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.092110 (E_RNA) where: Base-Base interactions energy: -1588.979 where: short stacking energy: -672.932 Base-Backbone interact. energy: 1.123 local terms energy: -710.236359 where: bonds (distance) C4'-P energy: -129.987 bonds (distance) P-C4' energy: -132.145 flat angles C4'-P-C4' energy: -143.597 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -207.083 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2212.086112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.402426 (E_RNA) where: Base-Base interactions energy: -1515.789 where: short stacking energy: -643.217 Base-Backbone interact. energy: -3.569 local terms energy: -697.044789 where: bonds (distance) C4'-P energy: -117.983 bonds (distance) P-C4' energy: -129.535 flat angles C4'-P-C4' energy: -147.121 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -213.202 Dist. restrs. and SS energy: 4.316 (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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2092.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.877142 (E_RNA) where: Base-Base interactions energy: -1449.859 where: short stacking energy: -623.215 Base-Backbone interact. energy: -1.800 local terms energy: -643.217824 where: bonds (distance) C4'-P energy: -113.176 bonds (distance) P-C4' energy: -115.938 flat angles C4'-P-C4' energy: -135.744 flat angles P-C4'-P energy: -79.114 tors. eta vs tors. theta energy: -199.246 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: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2040.288746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.288746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.298357 (E_RNA) where: Base-Base interactions energy: -1416.185 where: short stacking energy: -606.174 Base-Backbone interact. energy: -1.372 local terms energy: -625.741718 where: bonds (distance) C4'-P energy: -114.829 bonds (distance) P-C4' energy: -116.022 flat angles C4'-P-C4' energy: -132.959 flat angles P-C4'-P energy: -69.569 tors. eta vs tors. theta energy: -192.362 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1909.375102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.375102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.115356 (E_RNA) where: Base-Base interactions energy: -1307.493 where: short stacking energy: -550.725 Base-Backbone interact. energy: -1.778 local terms energy: -604.843973 where: bonds (distance) C4'-P energy: -99.844 bonds (distance) P-C4' energy: -114.304 flat angles C4'-P-C4' energy: -139.860 flat angles P-C4'-P energy: -73.549 tors. eta vs tors. theta energy: -177.287 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1805.942680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.942680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.440143 (E_RNA) where: Base-Base interactions energy: -1254.335 where: short stacking energy: -544.729 Base-Backbone interact. energy: 1.978 local terms energy: -557.082884 where: bonds (distance) C4'-P energy: -100.392 bonds (distance) P-C4' energy: -87.678 flat angles C4'-P-C4' energy: -122.827 flat angles P-C4'-P energy: -85.669 tors. eta vs tors. theta energy: -160.516 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1740.855656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.855656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.011120 (E_RNA) where: Base-Base interactions energy: -1191.115 where: short stacking energy: -499.791 Base-Backbone interact. energy: 0.994 local terms energy: -555.890083 where: bonds (distance) C4'-P energy: -99.181 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -120.084 flat angles P-C4'-P energy: -80.488 tors. eta vs tors. theta energy: -159.516 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1667.185354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.185354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.411461 (E_RNA) where: Base-Base interactions energy: -1171.165 where: short stacking energy: -493.109 Base-Backbone interact. energy: -1.002 local terms energy: -499.244212 where: bonds (distance) C4'-P energy: -77.819 bonds (distance) P-C4' energy: -102.975 flat angles C4'-P-C4' energy: -103.445 flat angles P-C4'-P energy: -56.720 tors. eta vs tors. theta energy: -158.285 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: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1617.339871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.339871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.679240 (E_RNA) where: Base-Base interactions energy: -1121.957 where: short stacking energy: -447.147 Base-Backbone interact. energy: -0.031 local terms energy: -500.691302 where: bonds (distance) C4'-P energy: -96.872 bonds (distance) P-C4' energy: -92.440 flat angles C4'-P-C4' energy: -112.953 flat angles P-C4'-P energy: -62.267 tors. eta vs tors. theta energy: -136.160 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1556.227490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.227490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.219446 (E_RNA) where: Base-Base interactions energy: -1067.493 where: short stacking energy: -431.569 Base-Backbone interact. energy: 1.233 local terms energy: -497.959479 where: bonds (distance) C4'-P energy: -102.790 bonds (distance) P-C4' energy: -105.973 flat angles C4'-P-C4' energy: -105.984 flat angles P-C4'-P energy: -47.485 tors. eta vs tors. theta energy: -135.729 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2282.479720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.479720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.753678 (E_RNA) where: Base-Base interactions energy: -1591.383 where: short stacking energy: -671.909 Base-Backbone interact. energy: -0.021 local terms energy: -693.349972 where: bonds (distance) C4'-P energy: -125.815 bonds (distance) P-C4' energy: -118.393 flat angles C4'-P-C4' energy: -144.881 flat angles P-C4'-P energy: -98.394 tors. eta vs tors. theta energy: -205.868 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: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2195.586187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.586187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.081887 (E_RNA) where: Base-Base interactions energy: -1512.100 where: short stacking energy: -633.683 Base-Backbone interact. energy: -1.826 local terms energy: -682.155316 where: bonds (distance) C4'-P energy: -119.695 bonds (distance) P-C4' energy: -117.128 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -93.490 tors. eta vs tors. theta energy: -205.289 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2097.398168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.398168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.290253 (E_RNA) where: Base-Base interactions energy: -1455.466 where: short stacking energy: -607.678 Base-Backbone interact. energy: -1.409 local terms energy: -644.414618 where: bonds (distance) C4'-P energy: -103.644 bonds (distance) P-C4' energy: -117.988 flat angles C4'-P-C4' energy: -132.674 flat angles P-C4'-P energy: -98.259 tors. eta vs tors. theta energy: -191.850 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1979.977840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.977840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.221388 (E_RNA) where: Base-Base interactions energy: -1353.280 where: short stacking energy: -563.886 Base-Backbone interact. energy: -1.227 local terms energy: -627.714727 where: bonds (distance) C4'-P energy: -102.905 bonds (distance) P-C4' energy: -107.116 flat angles C4'-P-C4' energy: -133.075 flat angles P-C4'-P energy: -95.709 tors. eta vs tors. theta energy: -188.911 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1937.731785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.731785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.805459 (E_RNA) where: Base-Base interactions energy: -1313.756 where: short stacking energy: -555.408 Base-Backbone interact. energy: -0.779 local terms energy: -627.270492 where: bonds (distance) C4'-P energy: -113.097 bonds (distance) P-C4' energy: -120.217 flat angles C4'-P-C4' energy: -129.438 flat angles P-C4'-P energy: -78.321 tors. eta vs tors. theta energy: -186.197 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1830.071364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.071364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.589477 (E_RNA) where: Base-Base interactions energy: -1247.996 where: short stacking energy: -542.034 Base-Backbone interact. energy: -1.355 local terms energy: -583.238812 where: bonds (distance) C4'-P energy: -100.757 bonds (distance) P-C4' energy: -114.380 flat angles C4'-P-C4' energy: -127.785 flat angles P-C4'-P energy: -80.996 tors. eta vs tors. theta energy: -159.321 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: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1762.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.782008 (E_RNA) where: Base-Base interactions energy: -1209.038 where: short stacking energy: -486.355 Base-Backbone interact. energy: -0.807 local terms energy: -554.937466 where: bonds (distance) C4'-P energy: -99.584 bonds (distance) P-C4' energy: -121.521 flat angles C4'-P-C4' energy: -106.647 flat angles P-C4'-P energy: -79.878 tors. eta vs tors. theta energy: -147.307 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: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1638.358974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.358974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.285401 (E_RNA) where: Base-Base interactions energy: -1119.604 where: short stacking energy: -454.955 Base-Backbone interact. energy: -2.061 local terms energy: -519.619846 where: bonds (distance) C4'-P energy: -95.479 bonds (distance) P-C4' energy: -101.278 flat angles C4'-P-C4' energy: -113.211 flat angles P-C4'-P energy: -77.185 tors. eta vs tors. theta energy: -132.467 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: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1607.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.115981 (E_RNA) where: Base-Base interactions energy: -1103.393 where: short stacking energy: -444.750 Base-Backbone interact. energy: 2.971 local terms energy: -514.693563 where: bonds (distance) C4'-P energy: -115.297 bonds (distance) P-C4' energy: -82.666 flat angles C4'-P-C4' energy: -109.638 flat angles P-C4'-P energy: -68.770 tors. eta vs tors. theta energy: -138.321 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1554.292474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.292474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.038168 (E_RNA) where: Base-Base interactions energy: -1051.767 where: short stacking energy: -436.484 Base-Backbone interact. energy: 2.050 local terms energy: -511.321300 where: bonds (distance) C4'-P energy: -102.638 bonds (distance) P-C4' energy: -92.860 flat angles C4'-P-C4' energy: -121.244 flat angles P-C4'-P energy: -58.261 tors. eta vs tors. theta energy: -136.318 Dist. restrs. and SS energy: 6.746 (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: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2278.282864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.282864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.870575 (E_RNA) where: Base-Base interactions energy: -1578.216 where: short stacking energy: -656.524 Base-Backbone interact. energy: 2.645 local terms energy: -705.299268 where: bonds (distance) C4'-P energy: -133.994 bonds (distance) P-C4' energy: -120.893 flat angles C4'-P-C4' energy: -139.267 flat angles P-C4'-P energy: -102.085 tors. eta vs tors. theta energy: -209.060 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2212.455099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.455099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.714943 (E_RNA) where: Base-Base interactions energy: -1525.889 where: short stacking energy: -655.402 Base-Backbone interact. energy: -2.055 local terms energy: -686.770835 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -126.114 flat angles C4'-P-C4' energy: -147.202 flat angles P-C4'-P energy: -99.330 tors. eta vs tors. theta energy: -208.233 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: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2040.605535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.605535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.837393 (E_RNA) where: Base-Base interactions energy: -1418.504 where: short stacking energy: -593.682 Base-Backbone interact. energy: 0.294 local terms energy: -624.627727 where: bonds (distance) C4'-P energy: -110.344 bonds (distance) P-C4' energy: -115.354 flat angles C4'-P-C4' energy: -125.143 flat angles P-C4'-P energy: -92.393 tors. eta vs tors. theta energy: -181.394 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: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1983.715694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.715694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.411570 (E_RNA) where: Base-Base interactions energy: -1344.284 where: short stacking energy: -565.209 Base-Backbone interact. energy: -3.573 local terms energy: -639.554965 where: bonds (distance) C4'-P energy: -116.187 bonds (distance) P-C4' energy: -116.919 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -187.484 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: 5, replica: 5 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1873.685641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.685641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.978858 (E_RNA) where: Base-Base interactions energy: -1278.087 where: short stacking energy: -537.068 Base-Backbone interact. energy: -1.516 local terms energy: -597.375834 where: bonds (distance) C4'-P energy: -119.743 bonds (distance) P-C4' energy: -101.770 flat angles C4'-P-C4' energy: -121.831 flat angles P-C4'-P energy: -87.412 tors. eta vs tors. theta energy: -166.620 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1827.042464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.042464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.645352 (E_RNA) where: Base-Base interactions energy: -1253.688 where: short stacking energy: -543.010 Base-Backbone interact. energy: -1.520 local terms energy: -577.438236 where: bonds (distance) C4'-P energy: -84.397 bonds (distance) P-C4' energy: -111.815 flat angles C4'-P-C4' energy: -135.493 flat angles P-C4'-P energy: -79.540 tors. eta vs tors. theta energy: -166.192 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1756.388867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.388867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.820240 (E_RNA) where: Base-Base interactions energy: -1190.155 where: short stacking energy: -470.761 Base-Backbone interact. energy: -0.454 local terms energy: -568.210275 where: bonds (distance) C4'-P energy: -98.206 bonds (distance) P-C4' energy: -119.917 flat angles C4'-P-C4' energy: -116.945 flat angles P-C4'-P energy: -78.867 tors. eta vs tors. theta energy: -154.275 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1620.499411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.499411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.492389 (E_RNA) where: Base-Base interactions energy: -1074.118 where: short stacking energy: -453.362 Base-Backbone interact. energy: -0.332 local terms energy: -554.042044 where: bonds (distance) C4'-P energy: -121.233 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -113.323 flat angles P-C4'-P energy: -80.245 tors. eta vs tors. theta energy: -137.215 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1612.079385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.079385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.576283 (E_RNA) where: Base-Base interactions energy: -1143.533 where: short stacking energy: -478.052 Base-Backbone interact. energy: 2.284 local terms energy: -476.327432 where: bonds (distance) C4'-P energy: -86.808 bonds (distance) P-C4' energy: -96.821 flat angles C4'-P-C4' energy: -97.993 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -133.561 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1544.070817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.070817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.696076 (E_RNA) where: Base-Base interactions energy: -1065.997 where: short stacking energy: -450.754 Base-Backbone interact. energy: 9.186 local terms energy: -490.885642 where: bonds (distance) C4'-P energy: -69.534 bonds (distance) P-C4' energy: -103.817 flat angles C4'-P-C4' energy: -132.050 flat angles P-C4'-P energy: -68.386 tors. eta vs tors. theta energy: -117.098 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2296.111315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.111315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.722532 (E_RNA) where: Base-Base interactions energy: -1587.097 where: short stacking energy: -650.118 Base-Backbone interact. energy: -4.463 local terms energy: -708.162612 where: bonds (distance) C4'-P energy: -122.883 bonds (distance) P-C4' energy: -135.124 flat angles C4'-P-C4' energy: -139.661 flat angles P-C4'-P energy: -109.621 tors. eta vs tors. theta energy: -200.873 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2218.848944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.848944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.147676 (E_RNA) where: Base-Base interactions energy: -1540.443 where: short stacking energy: -640.925 Base-Backbone interact. energy: -3.392 local terms energy: -678.312402 where: bonds (distance) C4'-P energy: -113.507 bonds (distance) P-C4' energy: -117.529 flat angles C4'-P-C4' energy: -142.446 flat angles P-C4'-P energy: -95.523 tors. eta vs tors. theta energy: -209.307 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2096.231090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.904667 (E_RNA) where: Base-Base interactions energy: -1458.012 where: short stacking energy: -595.977 Base-Backbone interact. energy: -2.159 local terms energy: -639.733823 where: bonds (distance) C4'-P energy: -118.255 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -133.564 flat angles P-C4'-P energy: -90.109 tors. eta vs tors. theta energy: -184.625 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2001.158611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.158611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.013088 (E_RNA) where: Base-Base interactions energy: -1367.171 where: short stacking energy: -576.022 Base-Backbone interact. energy: -3.227 local terms energy: -632.615407 where: bonds (distance) C4'-P energy: -108.721 bonds (distance) P-C4' energy: -118.128 flat angles C4'-P-C4' energy: -128.010 flat angles P-C4'-P energy: -89.090 tors. eta vs tors. theta energy: -188.666 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1883.980217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.980217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.390530 (E_RNA) where: Base-Base interactions energy: -1290.023 where: short stacking energy: -556.241 Base-Backbone interact. energy: 1.513 local terms energy: -598.880631 where: bonds (distance) C4'-P energy: -116.129 bonds (distance) P-C4' energy: -101.275 flat angles C4'-P-C4' energy: -125.095 flat angles P-C4'-P energy: -84.721 tors. eta vs tors. theta energy: -171.660 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: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -1818.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.901126 (E_RNA) where: Base-Base interactions energy: -1250.371 where: short stacking energy: -534.460 Base-Backbone interact. energy: -0.758 local terms energy: -572.771659 where: bonds (distance) C4'-P energy: -116.209 bonds (distance) P-C4' energy: -90.518 flat angles C4'-P-C4' energy: -122.451 flat angles P-C4'-P energy: -71.846 tors. eta vs tors. theta energy: -171.748 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1817.370690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.370690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.510325 (E_RNA) where: Base-Base interactions energy: -1277.329 where: short stacking energy: -521.143 Base-Backbone interact. energy: -0.977 local terms energy: -541.205086 where: bonds (distance) C4'-P energy: -96.038 bonds (distance) P-C4' energy: -95.524 flat angles C4'-P-C4' energy: -127.009 flat angles P-C4'-P energy: -73.302 tors. eta vs tors. theta energy: -149.332 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1674.748657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.748657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.971430 (E_RNA) where: Base-Base interactions energy: -1134.699 where: short stacking energy: -479.969 Base-Backbone interact. energy: 0.916 local terms energy: -545.188213 where: bonds (distance) C4'-P energy: -102.375 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -118.081 flat angles P-C4'-P energy: -86.437 tors. eta vs tors. theta energy: -151.689 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1633.843524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.843524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.513014 (E_RNA) where: Base-Base interactions energy: -1133.197 where: short stacking energy: -449.688 Base-Backbone interact. energy: -1.458 local terms energy: -502.857978 where: bonds (distance) C4'-P energy: -95.711 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -117.666 flat angles P-C4'-P energy: -77.025 tors. eta vs tors. theta energy: -143.283 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: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1527.482739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.482739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.611023 (E_RNA) where: Base-Base interactions energy: -1023.695 where: short stacking energy: -441.076 Base-Backbone interact. energy: -3.142 local terms energy: -514.773709 where: bonds (distance) C4'-P energy: -90.281 bonds (distance) P-C4' energy: -105.273 flat angles C4'-P-C4' energy: -122.207 flat angles P-C4'-P energy: -70.906 tors. eta vs tors. theta energy: -126.106 Dist. restrs. and SS energy: 14.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2279.641881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.641881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.107726 (E_RNA) where: Base-Base interactions energy: -1593.744 where: short stacking energy: -675.878 Base-Backbone interact. energy: -1.924 local terms energy: -686.439409 where: bonds (distance) C4'-P energy: -118.604 bonds (distance) P-C4' energy: -122.882 flat angles C4'-P-C4' energy: -142.132 flat angles P-C4'-P energy: -88.579 tors. eta vs tors. theta energy: -214.242 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2257.176993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.176993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.144334 (E_RNA) where: Base-Base interactions energy: -1563.973 where: short stacking energy: -650.578 Base-Backbone interact. energy: -1.071 local terms energy: -694.100527 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -125.526 flat angles C4'-P-C4' energy: -137.215 flat angles P-C4'-P energy: -100.315 tors. eta vs tors. theta energy: -212.773 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: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2057.417839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.417839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.765169 (E_RNA) where: Base-Base interactions energy: -1422.322 where: short stacking energy: -571.793 Base-Backbone interact. energy: -4.573 local terms energy: -633.870845 where: bonds (distance) C4'-P energy: -117.109 bonds (distance) P-C4' energy: -111.585 flat angles C4'-P-C4' energy: -134.372 flat angles P-C4'-P energy: -92.119 tors. eta vs tors. theta energy: -178.686 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: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2003.392507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.392507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.351194 (E_RNA) where: Base-Base interactions energy: -1382.038 where: short stacking energy: -562.234 Base-Backbone interact. energy: -0.321 local terms energy: -624.991961 where: bonds (distance) C4'-P energy: -113.622 bonds (distance) P-C4' energy: -101.372 flat angles C4'-P-C4' energy: -134.152 flat angles P-C4'-P energy: -94.478 tors. eta vs tors. theta energy: -181.368 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1872.272125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.272125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.900096 (E_RNA) where: Base-Base interactions energy: -1281.005 where: short stacking energy: -558.081 Base-Backbone interact. energy: -2.691 local terms energy: -591.203914 where: bonds (distance) C4'-P energy: -96.476 bonds (distance) P-C4' energy: -109.423 flat angles C4'-P-C4' energy: -130.393 flat angles P-C4'-P energy: -78.807 tors. eta vs tors. theta energy: -176.106 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -1863.904211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.904211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.079732 (E_RNA) where: Base-Base interactions energy: -1274.290 where: short stacking energy: -558.010 Base-Backbone interact. energy: -1.032 local terms energy: -590.758038 where: bonds (distance) C4'-P energy: -110.835 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -141.966 flat angles P-C4'-P energy: -64.557 tors. eta vs tors. theta energy: -180.668 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: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1714.161859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.161859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.372128 (E_RNA) where: Base-Base interactions energy: -1156.002 where: short stacking energy: -502.119 Base-Backbone interact. energy: 0.234 local terms energy: -564.603396 where: bonds (distance) C4'-P energy: -106.247 bonds (distance) P-C4' energy: -95.989 flat angles C4'-P-C4' energy: -130.385 flat angles P-C4'-P energy: -88.259 tors. eta vs tors. theta energy: -143.723 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1749.930702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.930702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.482808 (E_RNA) where: Base-Base interactions energy: -1204.874 where: short stacking energy: -489.177 Base-Backbone interact. energy: -2.325 local terms energy: -545.284128 where: bonds (distance) C4'-P energy: -91.520 bonds (distance) P-C4' energy: -113.915 flat angles C4'-P-C4' energy: -118.844 flat angles P-C4'-P energy: -64.844 tors. eta vs tors. theta energy: -156.161 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: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1636.204292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.204292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.933213 (E_RNA) where: Base-Base interactions energy: -1120.007 where: short stacking energy: -466.994 Base-Backbone interact. energy: -2.192 local terms energy: -516.734032 where: bonds (distance) C4'-P energy: -95.673 bonds (distance) P-C4' energy: -96.839 flat angles C4'-P-C4' energy: -120.901 flat angles P-C4'-P energy: -67.376 tors. eta vs tors. theta energy: -135.945 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1388.737853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.737853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.300462 (E_RNA) where: Base-Base interactions energy: -932.045 where: short stacking energy: -396.476 Base-Backbone interact. energy: 2.163 local terms energy: -481.418252 where: bonds (distance) C4'-P energy: -100.209 bonds (distance) P-C4' energy: -106.030 flat angles C4'-P-C4' energy: -101.317 flat angles P-C4'-P energy: -58.915 tors. eta vs tors. theta energy: -114.948 Dist. restrs. and SS energy: 22.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2281.807653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.807653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.088963 (E_RNA) where: Base-Base interactions energy: -1581.990 where: short stacking energy: -665.267 Base-Backbone interact. energy: -1.021 local terms energy: -701.078247 where: bonds (distance) C4'-P energy: -111.967 bonds (distance) P-C4' energy: -136.765 flat angles C4'-P-C4' energy: -146.682 flat angles P-C4'-P energy: -91.325 tors. eta vs tors. theta energy: -214.339 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2220.064859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.064859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.572962 (E_RNA) where: Base-Base interactions energy: -1531.479 where: short stacking energy: -650.567 Base-Backbone interact. energy: -2.027 local terms energy: -689.066934 where: bonds (distance) C4'-P energy: -123.124 bonds (distance) P-C4' energy: -131.205 flat angles C4'-P-C4' energy: -133.397 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -205.229 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: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2060.958158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.958158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.355080 (E_RNA) where: Base-Base interactions energy: -1436.210 where: short stacking energy: -598.251 Base-Backbone interact. energy: -2.214 local terms energy: -624.930769 where: bonds (distance) C4'-P energy: -122.030 bonds (distance) P-C4' energy: -106.402 flat angles C4'-P-C4' energy: -122.367 flat angles P-C4'-P energy: -78.502 tors. eta vs tors. theta energy: -195.630 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1990.070810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.070810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.082743 (E_RNA) where: Base-Base interactions energy: -1362.260 where: short stacking energy: -581.657 Base-Backbone interact. energy: 2.309 local terms energy: -634.131654 where: bonds (distance) C4'-P energy: -109.273 bonds (distance) P-C4' energy: -115.133 flat angles C4'-P-C4' energy: -140.289 flat angles P-C4'-P energy: -90.887 tors. eta vs tors. theta energy: -178.550 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1895.744234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.744234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.223160 (E_RNA) where: Base-Base interactions energy: -1290.763 where: short stacking energy: -546.487 Base-Backbone interact. energy: -5.717 local terms energy: -601.742299 where: bonds (distance) C4'-P energy: -97.225 bonds (distance) P-C4' energy: -118.459 flat angles C4'-P-C4' energy: -124.124 flat angles P-C4'-P energy: -86.177 tors. eta vs tors. theta energy: -175.757 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: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1802.518864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.518864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.999760 (E_RNA) where: Base-Base interactions energy: -1239.625 where: short stacking energy: -516.107 Base-Backbone interact. energy: 0.106 local terms energy: -566.480289 where: bonds (distance) C4'-P energy: -88.682 bonds (distance) P-C4' energy: -109.041 flat angles C4'-P-C4' energy: -126.566 flat angles P-C4'-P energy: -90.255 tors. eta vs tors. theta energy: -151.936 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: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1778.873580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.873580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.251054 (E_RNA) where: Base-Base interactions energy: -1193.226 where: short stacking energy: -505.484 Base-Backbone interact. energy: -2.435 local terms energy: -587.590221 where: bonds (distance) C4'-P energy: -110.306 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -125.093 flat angles P-C4'-P energy: -95.059 tors. eta vs tors. theta energy: -154.794 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1731.852819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.852819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.303246 (E_RNA) where: Base-Base interactions energy: -1189.174 where: short stacking energy: -514.627 Base-Backbone interact. energy: 0.397 local terms energy: -547.525302 where: bonds (distance) C4'-P energy: -105.030 bonds (distance) P-C4' energy: -95.645 flat angles C4'-P-C4' energy: -125.134 flat angles P-C4'-P energy: -67.435 tors. eta vs tors. theta energy: -154.282 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: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1612.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.348903 (E_RNA) where: Base-Base interactions energy: -1099.037 where: short stacking energy: -468.123 Base-Backbone interact. energy: 0.194 local terms energy: -518.505867 where: bonds (distance) C4'-P energy: -91.047 bonds (distance) P-C4' energy: -100.663 flat angles C4'-P-C4' energy: -105.892 flat angles P-C4'-P energy: -83.943 tors. eta vs tors. theta energy: -136.961 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: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1417.190557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.190557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.162210 (E_RNA) where: Base-Base interactions energy: -981.842 where: short stacking energy: -416.494 Base-Backbone interact. energy: -2.520 local terms energy: -456.800527 where: bonds (distance) C4'-P energy: -85.304 bonds (distance) P-C4' energy: -92.052 flat angles C4'-P-C4' energy: -110.902 flat angles P-C4'-P energy: -45.278 tors. eta vs tors. theta energy: -123.264 Dist. restrs. and SS energy: 23.972 (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: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2271.052143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.052143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.951051 (E_RNA) where: Base-Base interactions energy: -1577.238 where: short stacking energy: -656.344 Base-Backbone interact. energy: -3.692 local terms energy: -693.021283 where: bonds (distance) C4'-P energy: -132.604 bonds (distance) P-C4' energy: -112.292 flat angles C4'-P-C4' energy: -150.196 flat angles P-C4'-P energy: -94.680 tors. eta vs tors. theta energy: -203.249 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2229.240802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.240802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.084339 (E_RNA) where: Base-Base interactions energy: -1573.929 where: short stacking energy: -665.952 Base-Backbone interact. energy: -0.704 local terms energy: -657.451122 where: bonds (distance) C4'-P energy: -116.334 bonds (distance) P-C4' energy: -113.868 flat angles C4'-P-C4' energy: -127.341 flat angles P-C4'-P energy: -99.076 tors. eta vs tors. theta energy: -200.832 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2029.547650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.547650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.942253 (E_RNA) where: Base-Base interactions energy: -1398.809 where: short stacking energy: -577.997 Base-Backbone interact. energy: -0.779 local terms energy: -632.354389 where: bonds (distance) C4'-P energy: -98.731 bonds (distance) P-C4' energy: -115.433 flat angles C4'-P-C4' energy: -142.116 flat angles P-C4'-P energy: -97.059 tors. eta vs tors. theta energy: -179.015 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1987.934383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.934383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.443269 (E_RNA) where: Base-Base interactions energy: -1357.485 where: short stacking energy: -580.131 Base-Backbone interact. energy: -2.279 local terms energy: -631.679334 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -109.186 flat angles C4'-P-C4' energy: -130.807 flat angles P-C4'-P energy: -101.005 tors. eta vs tors. theta energy: -178.833 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1893.911658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.911658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.819647 (E_RNA) where: Base-Base interactions energy: -1303.916 where: short stacking energy: -559.131 Base-Backbone interact. energy: -2.430 local terms energy: -590.473050 where: bonds (distance) C4'-P energy: -107.137 bonds (distance) P-C4' energy: -101.281 flat angles C4'-P-C4' energy: -125.629 flat angles P-C4'-P energy: -85.689 tors. eta vs tors. theta energy: -170.736 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: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1859.130930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.130930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.168069 (E_RNA) where: Base-Base interactions energy: -1268.194 where: short stacking energy: -519.307 Base-Backbone interact. energy: -5.080 local terms energy: -589.894336 where: bonds (distance) C4'-P energy: -97.966 bonds (distance) P-C4' energy: -116.169 flat angles C4'-P-C4' energy: -123.723 flat angles P-C4'-P energy: -73.401 tors. eta vs tors. theta energy: -178.636 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1804.843394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.843394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.789718 (E_RNA) where: Base-Base interactions energy: -1245.301 where: short stacking energy: -511.159 Base-Backbone interact. energy: 1.464 local terms energy: -563.952210 where: bonds (distance) C4'-P energy: -100.535 bonds (distance) P-C4' energy: -98.216 flat angles C4'-P-C4' energy: -124.317 flat angles P-C4'-P energy: -73.652 tors. eta vs tors. theta energy: -167.232 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1699.416910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.416910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.503554 (E_RNA) where: Base-Base interactions energy: -1178.567 where: short stacking energy: -484.959 Base-Backbone interact. energy: 1.422 local terms energy: -526.358862 where: bonds (distance) C4'-P energy: -108.301 bonds (distance) P-C4' energy: -106.703 flat angles C4'-P-C4' energy: -113.019 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -139.605 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: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1604.181842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.181842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.853791 (E_RNA) where: Base-Base interactions energy: -1091.028 where: short stacking energy: -441.842 Base-Backbone interact. energy: -2.559 local terms energy: -514.266909 where: bonds (distance) C4'-P energy: -101.839 bonds (distance) P-C4' energy: -96.641 flat angles C4'-P-C4' energy: -115.495 flat angles P-C4'-P energy: -77.942 tors. eta vs tors. theta energy: -122.351 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1451.309241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.309241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.145938 (E_RNA) where: Base-Base interactions energy: -992.596 where: short stacking energy: -397.751 Base-Backbone interact. energy: -1.577 local terms energy: -472.972863 where: bonds (distance) C4'-P energy: -89.635 bonds (distance) P-C4' energy: -93.705 flat angles C4'-P-C4' energy: -98.714 flat angles P-C4'-P energy: -70.451 tors. eta vs tors. theta energy: -120.466 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2306.386690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.386690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.045494 (E_RNA) where: Base-Base interactions energy: -1612.258 where: short stacking energy: -675.248 Base-Backbone interact. energy: -3.433 local terms energy: -692.354408 where: bonds (distance) C4'-P energy: -102.782 bonds (distance) P-C4' energy: -137.453 flat angles C4'-P-C4' energy: -136.871 flat angles P-C4'-P energy: -99.099 tors. eta vs tors. theta energy: -216.150 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: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2250.894995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.894995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.311076 (E_RNA) where: Base-Base interactions energy: -1563.046 where: short stacking energy: -648.498 Base-Backbone interact. energy: -1.727 local terms energy: -689.538227 where: bonds (distance) C4'-P energy: -119.387 bonds (distance) P-C4' energy: -118.374 flat angles C4'-P-C4' energy: -137.494 flat angles P-C4'-P energy: -107.058 tors. eta vs tors. theta energy: -207.225 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2046.789684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.789684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.336618 (E_RNA) where: Base-Base interactions energy: -1406.322 where: short stacking energy: -580.273 Base-Backbone interact. energy: -2.702 local terms energy: -642.312727 where: bonds (distance) C4'-P energy: -115.756 bonds (distance) P-C4' energy: -117.976 flat angles C4'-P-C4' energy: -149.446 flat angles P-C4'-P energy: -81.029 tors. eta vs tors. theta energy: -178.104 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2011.559992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.559992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.580053 (E_RNA) where: Base-Base interactions energy: -1387.928 where: short stacking energy: -582.006 Base-Backbone interact. energy: -2.507 local terms energy: -623.144969 where: bonds (distance) C4'-P energy: -116.499 bonds (distance) P-C4' energy: -108.825 flat angles C4'-P-C4' energy: -126.328 flat angles P-C4'-P energy: -90.723 tors. eta vs tors. theta energy: -180.769 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: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -1911.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.772477 (E_RNA) where: Base-Base interactions energy: -1315.046 where: short stacking energy: -543.218 Base-Backbone interact. energy: -2.815 local terms energy: -597.911619 where: bonds (distance) C4'-P energy: -97.445 bonds (distance) P-C4' energy: -114.001 flat angles C4'-P-C4' energy: -133.198 flat angles P-C4'-P energy: -82.503 tors. eta vs tors. theta energy: -170.766 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1879.224456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.224456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.700817 (E_RNA) where: Base-Base interactions energy: -1306.956 where: short stacking energy: -542.443 Base-Backbone interact. energy: 0.422 local terms energy: -576.166707 where: bonds (distance) C4'-P energy: -98.914 bonds (distance) P-C4' energy: -102.811 flat angles C4'-P-C4' energy: -122.670 flat angles P-C4'-P energy: -74.695 tors. eta vs tors. theta energy: -177.077 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1786.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.823323 (E_RNA) where: Base-Base interactions energy: -1221.058 where: short stacking energy: -510.233 Base-Backbone interact. energy: -0.193 local terms energy: -568.571797 where: bonds (distance) C4'-P energy: -95.154 bonds (distance) P-C4' energy: -109.875 flat angles C4'-P-C4' energy: -117.143 flat angles P-C4'-P energy: -87.982 tors. eta vs tors. theta energy: -158.418 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: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1689.062439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.062439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.568027 (E_RNA) where: Base-Base interactions energy: -1135.100 where: short stacking energy: -454.115 Base-Backbone interact. energy: -0.672 local terms energy: -556.795979 where: bonds (distance) C4'-P energy: -109.434 bonds (distance) P-C4' energy: -106.746 flat angles C4'-P-C4' energy: -111.295 flat angles P-C4'-P energy: -80.210 tors. eta vs tors. theta energy: -149.110 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1605.563036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.563036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.846341 (E_RNA) where: Base-Base interactions energy: -1082.128 where: short stacking energy: -461.012 Base-Backbone interact. energy: -0.060 local terms energy: -526.658640 where: bonds (distance) C4'-P energy: -106.858 bonds (distance) P-C4' energy: -92.075 flat angles C4'-P-C4' energy: -121.095 flat angles P-C4'-P energy: -70.431 tors. eta vs tors. theta energy: -136.200 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1501.155203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.155203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.491119 (E_RNA) where: Base-Base interactions energy: -1047.527 where: short stacking energy: -436.203 Base-Backbone interact. energy: -2.663 local terms energy: -463.301554 where: bonds (distance) C4'-P energy: -86.169 bonds (distance) P-C4' energy: -100.833 flat angles C4'-P-C4' energy: -93.176 flat angles P-C4'-P energy: -67.073 tors. eta vs tors. theta energy: -116.051 Dist. restrs. and SS energy: 12.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2310.382301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.382301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.568464 (E_RNA) where: Base-Base interactions energy: -1606.157 where: short stacking energy: -649.211 Base-Backbone interact. energy: -1.916 local terms energy: -704.496060 where: bonds (distance) C4'-P energy: -136.470 bonds (distance) P-C4' energy: -123.429 flat angles C4'-P-C4' energy: -143.526 flat angles P-C4'-P energy: -92.276 tors. eta vs tors. theta energy: -208.796 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2229.047038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.047038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.963460 (E_RNA) where: Base-Base interactions energy: -1539.803 where: short stacking energy: -632.333 Base-Backbone interact. energy: -1.796 local terms energy: -690.363795 where: bonds (distance) C4'-P energy: -109.701 bonds (distance) P-C4' energy: -135.244 flat angles C4'-P-C4' energy: -133.400 flat angles P-C4'-P energy: -99.672 tors. eta vs tors. theta energy: -212.348 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2038.406267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.406267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.087494 (E_RNA) where: Base-Base interactions energy: -1389.017 where: short stacking energy: -574.487 Base-Backbone interact. energy: -0.606 local terms energy: -651.464284 where: bonds (distance) C4'-P energy: -107.208 bonds (distance) P-C4' energy: -122.238 flat angles C4'-P-C4' energy: -139.056 flat angles P-C4'-P energy: -105.810 tors. eta vs tors. theta energy: -177.153 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2007.711130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.711130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.954036 (E_RNA) where: Base-Base interactions energy: -1386.198 where: short stacking energy: -577.891 Base-Backbone interact. energy: -3.422 local terms energy: -623.333945 where: bonds (distance) C4'-P energy: -113.031 bonds (distance) P-C4' energy: -101.566 flat angles C4'-P-C4' energy: -138.473 flat angles P-C4'-P energy: -88.848 tors. eta vs tors. theta energy: -181.416 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1955.433945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.433945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.323440 (E_RNA) where: Base-Base interactions energy: -1346.331 where: short stacking energy: -555.197 Base-Backbone interact. energy: -1.161 local terms energy: -610.830876 where: bonds (distance) C4'-P energy: -111.939 bonds (distance) P-C4' energy: -99.065 flat angles C4'-P-C4' energy: -133.646 flat angles P-C4'-P energy: -83.452 tors. eta vs tors. theta energy: -182.729 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1931.394020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.394020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.923147 (E_RNA) where: Base-Base interactions energy: -1342.497 where: short stacking energy: -576.538 Base-Backbone interact. energy: -1.147 local terms energy: -591.278933 where: bonds (distance) C4'-P energy: -91.771 bonds (distance) P-C4' energy: -103.296 flat angles C4'-P-C4' energy: -135.245 flat angles P-C4'-P energy: -75.990 tors. eta vs tors. theta energy: -184.977 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1835.090376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.090376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.822441 (E_RNA) where: Base-Base interactions energy: -1274.457 where: short stacking energy: -545.371 Base-Backbone interact. energy: -2.384 local terms energy: -561.980496 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -99.296 flat angles C4'-P-C4' energy: -126.931 flat angles P-C4'-P energy: -75.632 tors. eta vs tors. theta energy: -163.032 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1663.007685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.007685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.753076 (E_RNA) where: Base-Base interactions energy: -1145.869 where: short stacking energy: -464.427 Base-Backbone interact. energy: -0.282 local terms energy: -524.602433 where: bonds (distance) C4'-P energy: -109.082 bonds (distance) P-C4' energy: -90.242 flat angles C4'-P-C4' energy: -103.140 flat angles P-C4'-P energy: -78.648 tors. eta vs tors. theta energy: -143.490 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: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1613.175501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.175501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.295200 (E_RNA) where: Base-Base interactions energy: -1101.949 where: short stacking energy: -467.865 Base-Backbone interact. energy: 0.907 local terms energy: -515.253757 where: bonds (distance) C4'-P energy: -97.425 bonds (distance) P-C4' energy: -102.737 flat angles C4'-P-C4' energy: -105.327 flat angles P-C4'-P energy: -67.722 tors. eta vs tors. theta energy: -142.043 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: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1495.102064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.102064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.299491 (E_RNA) where: Base-Base interactions energy: -1016.813 where: short stacking energy: -414.850 Base-Backbone interact. energy: -3.368 local terms energy: -485.118782 where: bonds (distance) C4'-P energy: -97.484 bonds (distance) P-C4' energy: -90.817 flat angles C4'-P-C4' energy: -99.805 flat angles P-C4'-P energy: -67.486 tors. eta vs tors. theta energy: -129.527 Dist. restrs. and SS energy: 10.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2285.961517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.185616 (E_RNA) where: Base-Base interactions energy: -1599.313 where: short stacking energy: -654.017 Base-Backbone interact. energy: 0.457 local terms energy: -688.329002 where: bonds (distance) C4'-P energy: -127.825 bonds (distance) P-C4' energy: -124.427 flat angles C4'-P-C4' energy: -142.576 flat angles P-C4'-P energy: -86.235 tors. eta vs tors. theta energy: -207.267 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2223.194490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.194490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.206793 (E_RNA) where: Base-Base interactions energy: -1539.761 where: short stacking energy: -639.574 Base-Backbone interact. energy: -0.753 local terms energy: -683.693464 where: bonds (distance) C4'-P energy: -120.107 bonds (distance) P-C4' energy: -104.247 flat angles C4'-P-C4' energy: -148.398 flat angles P-C4'-P energy: -93.893 tors. eta vs tors. theta energy: -217.049 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2040.953012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.953012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.221033 (E_RNA) where: Base-Base interactions energy: -1439.838 where: short stacking energy: -592.727 Base-Backbone interact. energy: -0.765 local terms energy: -604.618523 where: bonds (distance) C4'-P energy: -108.156 bonds (distance) P-C4' energy: -115.328 flat angles C4'-P-C4' energy: -121.800 flat angles P-C4'-P energy: -89.137 tors. eta vs tors. theta energy: -170.198 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: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2044.379871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.379871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.250280 (E_RNA) where: Base-Base interactions energy: -1411.647 where: short stacking energy: -569.695 Base-Backbone interact. energy: -1.403 local terms energy: -634.201162 where: bonds (distance) C4'-P energy: -109.146 bonds (distance) P-C4' energy: -103.380 flat angles C4'-P-C4' energy: -124.351 flat angles P-C4'-P energy: -102.965 tors. eta vs tors. theta energy: -194.359 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -1914.264420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.264420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.320457 (E_RNA) where: Base-Base interactions energy: -1320.560 where: short stacking energy: -549.662 Base-Backbone interact. energy: -3.147 local terms energy: -593.613505 where: bonds (distance) C4'-P energy: -109.935 bonds (distance) P-C4' energy: -105.564 flat angles C4'-P-C4' energy: -121.748 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -183.734 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1834.281054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.281054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.518379 (E_RNA) where: Base-Base interactions energy: -1265.067 where: short stacking energy: -528.803 Base-Backbone interact. energy: -1.941 local terms energy: -571.511032 where: bonds (distance) C4'-P energy: -99.412 bonds (distance) P-C4' energy: -112.661 flat angles C4'-P-C4' energy: -120.458 flat angles P-C4'-P energy: -83.324 tors. eta vs tors. theta energy: -155.656 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1864.723189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.723189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.007170 (E_RNA) where: Base-Base interactions energy: -1293.266 where: short stacking energy: -540.610 Base-Backbone interact. energy: -4.889 local terms energy: -569.852469 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -115.772 flat angles C4'-P-C4' energy: -116.744 flat angles P-C4'-P energy: -87.245 tors. eta vs tors. theta energy: -168.772 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1676.683383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.683383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.481445 (E_RNA) where: Base-Base interactions energy: -1119.923 where: short stacking energy: -464.010 Base-Backbone interact. energy: -2.093 local terms energy: -557.466217 where: bonds (distance) C4'-P energy: -93.348 bonds (distance) P-C4' energy: -113.306 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -75.077 tors. eta vs tors. theta energy: -151.511 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1605.293677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.293677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.210478 (E_RNA) where: Base-Base interactions energy: -1095.524 where: short stacking energy: -456.683 Base-Backbone interact. energy: -0.189 local terms energy: -513.497744 where: bonds (distance) C4'-P energy: -108.877 bonds (distance) P-C4' energy: -91.698 flat angles C4'-P-C4' energy: -116.825 flat angles P-C4'-P energy: -63.051 tors. eta vs tors. theta energy: -133.047 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: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1524.312249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.312249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.007885 (E_RNA) where: Base-Base interactions energy: -1048.485 where: short stacking energy: -449.645 Base-Backbone interact. energy: -2.495 local terms energy: -489.028088 where: bonds (distance) C4'-P energy: -104.567 bonds (distance) P-C4' energy: -86.662 flat angles C4'-P-C4' energy: -95.549 flat angles P-C4'-P energy: -68.277 tors. eta vs tors. theta energy: -133.972 Dist. restrs. and SS energy: 15.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2266.596794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.596794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.097579 (E_RNA) where: Base-Base interactions energy: -1566.169 where: short stacking energy: -632.033 Base-Backbone interact. energy: 0.287 local terms energy: -703.215720 where: bonds (distance) C4'-P energy: -129.787 bonds (distance) P-C4' energy: -123.799 flat angles C4'-P-C4' energy: -142.623 flat angles P-C4'-P energy: -101.398 tors. eta vs tors. theta energy: -205.608 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2243.406512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.406512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.220215 (E_RNA) where: Base-Base interactions energy: -1560.637 where: short stacking energy: -644.620 Base-Backbone interact. energy: -1.590 local terms energy: -683.993180 where: bonds (distance) C4'-P energy: -127.873 bonds (distance) P-C4' energy: -117.673 flat angles C4'-P-C4' energy: -138.483 flat angles P-C4'-P energy: -95.643 tors. eta vs tors. theta energy: -204.320 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: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2073.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.415359 (E_RNA) where: Base-Base interactions energy: -1410.595 where: short stacking energy: -579.758 Base-Backbone interact. energy: -2.922 local terms energy: -663.898173 where: bonds (distance) C4'-P energy: -120.457 bonds (distance) P-C4' energy: -114.707 flat angles C4'-P-C4' energy: -141.581 flat angles P-C4'-P energy: -94.251 tors. eta vs tors. theta energy: -192.902 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2027.555051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.555051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.886180 (E_RNA) where: Base-Base interactions energy: -1428.362 where: short stacking energy: -589.710 Base-Backbone interact. energy: -1.213 local terms energy: -600.311137 where: bonds (distance) C4'-P energy: -110.728 bonds (distance) P-C4' energy: -102.366 flat angles C4'-P-C4' energy: -132.037 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -171.397 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1930.132610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.132610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.262626 (E_RNA) where: Base-Base interactions energy: -1339.369 where: short stacking energy: -563.978 Base-Backbone interact. energy: 1.791 local terms energy: -594.684813 where: bonds (distance) C4'-P energy: -102.385 bonds (distance) P-C4' energy: -95.076 flat angles C4'-P-C4' energy: -133.398 flat angles P-C4'-P energy: -88.684 tors. eta vs tors. theta energy: -175.141 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: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1860.319741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.319741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.844572 (E_RNA) where: Base-Base interactions energy: -1274.122 where: short stacking energy: -546.874 Base-Backbone interact. energy: 2.659 local terms energy: -592.381408 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -96.983 flat angles C4'-P-C4' energy: -136.650 flat angles P-C4'-P energy: -77.943 tors. eta vs tors. theta energy: -172.928 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: 492 Temperature: 1.200000 Total energy: -1857.248639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.248639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.546068 (E_RNA) where: Base-Base interactions energy: -1310.676 where: short stacking energy: -544.811 Base-Backbone interact. energy: -0.416 local terms energy: -549.454193 where: bonds (distance) C4'-P energy: -95.065 bonds (distance) P-C4' energy: -111.078 flat angles C4'-P-C4' energy: -110.463 flat angles P-C4'-P energy: -75.040 tors. eta vs tors. theta energy: -157.809 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: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1695.468347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.835529 (E_RNA) where: Base-Base interactions energy: -1170.556 where: short stacking energy: -485.404 Base-Backbone interact. energy: -1.722 local terms energy: -529.558185 where: bonds (distance) C4'-P energy: -88.770 bonds (distance) P-C4' energy: -97.436 flat angles C4'-P-C4' energy: -125.982 flat angles P-C4'-P energy: -68.281 tors. eta vs tors. theta energy: -149.090 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1643.363667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.363667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.766822 (E_RNA) where: Base-Base interactions energy: -1101.066 where: short stacking energy: -442.297 Base-Backbone interact. energy: 1.052 local terms energy: -546.753058 where: bonds (distance) C4'-P energy: -101.837 bonds (distance) P-C4' energy: -97.609 flat angles C4'-P-C4' energy: -117.151 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -148.700 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1533.588773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.588773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.347161 (E_RNA) where: Base-Base interactions energy: -1074.069 where: short stacking energy: -449.344 Base-Backbone interact. energy: -1.913 local terms energy: -470.364786 where: bonds (distance) C4'-P energy: -84.814 bonds (distance) P-C4' energy: -93.461 flat angles C4'-P-C4' energy: -100.751 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -125.681 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2264.883375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.883375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.545141 (E_RNA) where: Base-Base interactions energy: -1585.415 where: short stacking energy: -660.252 Base-Backbone interact. energy: -2.165 local terms energy: -680.965318 where: bonds (distance) C4'-P energy: -105.052 bonds (distance) P-C4' energy: -124.377 flat angles C4'-P-C4' energy: -145.788 flat angles P-C4'-P energy: -100.686 tors. eta vs tors. theta energy: -205.062 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2211.488819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.488819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.579575 (E_RNA) where: Base-Base interactions energy: -1524.125 where: short stacking energy: -612.035 Base-Backbone interact. energy: -1.146 local terms energy: -688.308498 where: bonds (distance) C4'-P energy: -135.393 bonds (distance) P-C4' energy: -127.381 flat angles C4'-P-C4' energy: -132.672 flat angles P-C4'-P energy: -100.562 tors. eta vs tors. theta energy: -192.299 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2075.122655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.122655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.801452 (E_RNA) where: Base-Base interactions energy: -1409.461 where: short stacking energy: -608.913 Base-Backbone interact. energy: -1.097 local terms energy: -668.243896 where: bonds (distance) C4'-P energy: -118.834 bonds (distance) P-C4' energy: -115.245 flat angles C4'-P-C4' energy: -140.443 flat angles P-C4'-P energy: -90.229 tors. eta vs tors. theta energy: -203.493 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1998.936329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.936329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.068382 (E_RNA) where: Base-Base interactions energy: -1371.934 where: short stacking energy: -562.174 Base-Backbone interact. energy: -1.129 local terms energy: -630.005959 where: bonds (distance) C4'-P energy: -112.490 bonds (distance) P-C4' energy: -119.563 flat angles C4'-P-C4' energy: -135.500 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -173.633 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1921.940452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.940452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.553423 (E_RNA) where: Base-Base interactions energy: -1339.513 where: short stacking energy: -561.798 Base-Backbone interact. energy: -2.587 local terms energy: -583.452944 where: bonds (distance) C4'-P energy: -95.651 bonds (distance) P-C4' energy: -105.211 flat angles C4'-P-C4' energy: -132.849 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -178.416 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: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1842.257966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.257966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.168525 (E_RNA) where: Base-Base interactions energy: -1270.068 where: short stacking energy: -521.810 Base-Backbone interact. energy: 3.661 local terms energy: -578.761131 where: bonds (distance) C4'-P energy: -107.169 bonds (distance) P-C4' energy: -108.212 flat angles C4'-P-C4' energy: -124.821 flat angles P-C4'-P energy: -81.595 tors. eta vs tors. theta energy: -156.964 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: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1786.063170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.063170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.585247 (E_RNA) where: Base-Base interactions energy: -1215.389 where: short stacking energy: -527.735 Base-Backbone interact. energy: -4.574 local terms energy: -569.622254 where: bonds (distance) C4'-P energy: -109.447 bonds (distance) P-C4' energy: -89.540 flat angles C4'-P-C4' energy: -124.988 flat angles P-C4'-P energy: -82.955 tors. eta vs tors. theta energy: -162.693 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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1727.747416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.747416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.180211 (E_RNA) where: Base-Base interactions energy: -1202.342 where: short stacking energy: -528.308 Base-Backbone interact. energy: -1.482 local terms energy: -527.356591 where: bonds (distance) C4'-P energy: -78.674 bonds (distance) P-C4' energy: -115.522 flat angles C4'-P-C4' energy: -120.392 flat angles P-C4'-P energy: -62.425 tors. eta vs tors. theta energy: -150.345 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: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1649.466335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.466335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.149942 (E_RNA) where: Base-Base interactions energy: -1109.660 where: short stacking energy: -468.607 Base-Backbone interact. energy: -0.442 local terms energy: -544.048094 where: bonds (distance) C4'-P energy: -93.130 bonds (distance) P-C4' energy: -113.901 flat angles C4'-P-C4' energy: -123.205 flat angles P-C4'-P energy: -63.537 tors. eta vs tors. theta energy: -150.275 Dist. restrs. and SS energy: 4.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1496.346361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.346361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.068540 (E_RNA) where: Base-Base interactions energy: -1042.404 where: short stacking energy: -408.236 Base-Backbone interact. energy: -3.321 local terms energy: -463.343521 where: bonds (distance) C4'-P energy: -93.630 bonds (distance) P-C4' energy: -93.013 flat angles C4'-P-C4' energy: -102.436 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -124.120 Dist. restrs. and SS energy: 12.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2272.448404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.448404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.736383 (E_RNA) where: Base-Base interactions energy: -1556.522 where: short stacking energy: -651.738 Base-Backbone interact. energy: -3.058 local terms energy: -714.156479 where: bonds (distance) C4'-P energy: -126.040 bonds (distance) P-C4' energy: -131.274 flat angles C4'-P-C4' energy: -147.567 flat angles P-C4'-P energy: -101.835 tors. eta vs tors. theta energy: -207.440 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: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2224.365630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.365630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.571938 (E_RNA) where: Base-Base interactions energy: -1534.056 where: short stacking energy: -636.680 Base-Backbone interact. energy: -1.803 local terms energy: -690.713107 where: bonds (distance) C4'-P energy: -127.534 bonds (distance) P-C4' energy: -122.182 flat angles C4'-P-C4' energy: -135.192 flat angles P-C4'-P energy: -101.089 tors. eta vs tors. theta energy: -204.716 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2057.078247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.078247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.878488 (E_RNA) where: Base-Base interactions energy: -1420.924 where: short stacking energy: -579.106 Base-Backbone interact. energy: -1.738 local terms energy: -636.216861 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -114.853 flat angles C4'-P-C4' energy: -125.889 flat angles P-C4'-P energy: -85.836 tors. eta vs tors. theta energy: -190.313 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: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2029.146570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.146570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.410012 (E_RNA) where: Base-Base interactions energy: -1394.174 where: short stacking energy: -598.486 Base-Backbone interact. energy: -2.361 local terms energy: -636.875876 where: bonds (distance) C4'-P energy: -112.621 bonds (distance) P-C4' energy: -110.794 flat angles C4'-P-C4' energy: -128.807 flat angles P-C4'-P energy: -88.882 tors. eta vs tors. theta energy: -195.772 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -1933.893957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.893957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.382568 (E_RNA) where: Base-Base interactions energy: -1327.456 where: short stacking energy: -555.455 Base-Backbone interact. energy: 0.459 local terms energy: -612.385051 where: bonds (distance) C4'-P energy: -108.804 bonds (distance) P-C4' energy: -115.499 flat angles C4'-P-C4' energy: -133.658 flat angles P-C4'-P energy: -76.137 tors. eta vs tors. theta energy: -178.287 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1839.435541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.435541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.694793 (E_RNA) where: Base-Base interactions energy: -1281.614 where: short stacking energy: -521.113 Base-Backbone interact. energy: -2.623 local terms energy: -557.457193 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -107.816 flat angles C4'-P-C4' energy: -119.605 flat angles P-C4'-P energy: -80.400 tors. eta vs tors. theta energy: -146.462 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: 7, replica: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1781.830885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.830885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.410834 (E_RNA) where: Base-Base interactions energy: -1235.536 where: short stacking energy: -540.610 Base-Backbone interact. energy: -0.837 local terms energy: -549.038003 where: bonds (distance) C4'-P energy: -103.923 bonds (distance) P-C4' energy: -99.686 flat angles C4'-P-C4' energy: -120.023 flat angles P-C4'-P energy: -63.575 tors. eta vs tors. theta energy: -161.830 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1756.907501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.907501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.205341 (E_RNA) where: Base-Base interactions energy: -1202.511 where: short stacking energy: -540.003 Base-Backbone interact. energy: -2.718 local terms energy: -556.976675 where: bonds (distance) C4'-P energy: -94.690 bonds (distance) P-C4' energy: -105.105 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -77.176 tors. eta vs tors. theta energy: -156.164 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1583.941821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.941821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.740622 (E_RNA) where: Base-Base interactions energy: -1073.590 where: short stacking energy: -447.960 Base-Backbone interact. energy: -0.629 local terms energy: -515.521460 where: bonds (distance) C4'-P energy: -99.647 bonds (distance) P-C4' energy: -106.332 flat angles C4'-P-C4' energy: -100.227 flat angles P-C4'-P energy: -74.831 tors. eta vs tors. theta energy: -134.485 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: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1438.597401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.597401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.126552 (E_RNA) where: Base-Base interactions energy: -961.598 where: short stacking energy: -403.489 Base-Backbone interact. energy: 5.706 local terms energy: -502.234959 where: bonds (distance) C4'-P energy: -112.699 bonds (distance) P-C4' energy: -101.739 flat angles C4'-P-C4' energy: -106.865 flat angles P-C4'-P energy: -67.701 tors. eta vs tors. theta energy: -113.232 Dist. restrs. and SS energy: 19.529 (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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2322.479524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.479524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.707226 (E_RNA) where: Base-Base interactions energy: -1599.643 where: short stacking energy: -657.498 Base-Backbone interact. energy: -2.128 local terms energy: -721.936866 where: bonds (distance) C4'-P energy: -125.879 bonds (distance) P-C4' energy: -135.758 flat angles C4'-P-C4' energy: -140.014 flat angles P-C4'-P energy: -109.978 tors. eta vs tors. theta energy: -210.308 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2219.730294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.730294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.039408 (E_RNA) where: Base-Base interactions energy: -1534.147 where: short stacking energy: -644.659 Base-Backbone interact. energy: -2.428 local terms energy: -685.464078 where: bonds (distance) C4'-P energy: -126.191 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -132.145 flat angles P-C4'-P energy: -104.801 tors. eta vs tors. theta energy: -208.476 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: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2053.186648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.186648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.375770 (E_RNA) where: Base-Base interactions energy: -1400.700 where: short stacking energy: -586.583 Base-Backbone interact. energy: -3.267 local terms energy: -651.408550 where: bonds (distance) C4'-P energy: -126.216 bonds (distance) P-C4' energy: -124.239 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -92.079 tors. eta vs tors. theta energy: -176.888 Dist. restrs. and SS energy: 2.189 (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: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2048.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.075957 (E_RNA) where: Base-Base interactions energy: -1392.084 where: short stacking energy: -592.220 Base-Backbone interact. energy: -2.320 local terms energy: -656.672405 where: bonds (distance) C4'-P energy: -106.990 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -132.381 flat angles P-C4'-P energy: -96.530 tors. eta vs tors. theta energy: -199.311 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -1896.082023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.082023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.867837 (E_RNA) where: Base-Base interactions energy: -1296.856 where: short stacking energy: -544.730 Base-Backbone interact. energy: 0.234 local terms energy: -605.245750 where: bonds (distance) C4'-P energy: -109.006 bonds (distance) P-C4' energy: -109.132 flat angles C4'-P-C4' energy: -132.555 flat angles P-C4'-P energy: -88.090 tors. eta vs tors. theta energy: -166.463 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1887.459913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.459913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.419333 (E_RNA) where: Base-Base interactions energy: -1296.108 where: short stacking energy: -536.703 Base-Backbone interact. energy: -1.901 local terms energy: -593.410757 where: bonds (distance) C4'-P energy: -111.744 bonds (distance) P-C4' energy: -103.340 flat angles C4'-P-C4' energy: -131.446 flat angles P-C4'-P energy: -73.308 tors. eta vs tors. theta energy: -173.573 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: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1772.591394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.591394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.165605 (E_RNA) where: Base-Base interactions energy: -1223.925 where: short stacking energy: -489.683 Base-Backbone interact. energy: -2.958 local terms energy: -548.282575 where: bonds (distance) C4'-P energy: -107.686 bonds (distance) P-C4' energy: -115.595 flat angles C4'-P-C4' energy: -114.306 flat angles P-C4'-P energy: -67.579 tors. eta vs tors. theta energy: -143.116 Dist. restrs. and SS energy: 2.574 (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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1684.310254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.310254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.184093 (E_RNA) where: Base-Base interactions energy: -1172.558 where: short stacking energy: -484.013 Base-Backbone interact. energy: -1.609 local terms energy: -517.017742 where: bonds (distance) C4'-P energy: -95.215 bonds (distance) P-C4' energy: -95.827 flat angles C4'-P-C4' energy: -110.628 flat angles P-C4'-P energy: -77.683 tors. eta vs tors. theta energy: -137.666 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1610.570777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.570777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.719021 (E_RNA) where: Base-Base interactions energy: -1118.699 where: short stacking energy: -450.113 Base-Backbone interact. energy: 1.211 local terms energy: -496.231072 where: bonds (distance) C4'-P energy: -85.518 bonds (distance) P-C4' energy: -90.830 flat angles C4'-P-C4' energy: -99.303 flat angles P-C4'-P energy: -69.037 tors. eta vs tors. theta energy: -151.544 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1507.882358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.882358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.241764 (E_RNA) where: Base-Base interactions energy: -1055.675 where: short stacking energy: -441.983 Base-Backbone interact. energy: 0.920 local terms energy: -464.486931 where: bonds (distance) C4'-P energy: -88.033 bonds (distance) P-C4' energy: -96.712 flat angles C4'-P-C4' energy: -88.729 flat angles P-C4'-P energy: -65.402 tors. eta vs tors. theta energy: -125.611 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2255.488879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.488879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.312702 (E_RNA) where: Base-Base interactions energy: -1547.629 where: short stacking energy: -644.885 Base-Backbone interact. energy: -4.612 local terms energy: -705.071162 where: bonds (distance) C4'-P energy: -114.364 bonds (distance) P-C4' energy: -126.357 flat angles C4'-P-C4' energy: -140.988 flat angles P-C4'-P energy: -109.186 tors. eta vs tors. theta energy: -214.176 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2233.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.248919 (E_RNA) where: Base-Base interactions energy: -1538.174 where: short stacking energy: -634.111 Base-Backbone interact. energy: -0.669 local terms energy: -697.406256 where: bonds (distance) C4'-P energy: -112.127 bonds (distance) P-C4' energy: -131.545 flat angles C4'-P-C4' energy: -151.139 flat angles P-C4'-P energy: -92.447 tors. eta vs tors. theta energy: -210.149 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2033.010477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.010477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.194986 (E_RNA) where: Base-Base interactions energy: -1413.531 where: short stacking energy: -591.791 Base-Backbone interact. energy: -1.804 local terms energy: -619.859811 where: bonds (distance) C4'-P energy: -124.364 bonds (distance) P-C4' energy: -128.267 flat angles C4'-P-C4' energy: -121.901 flat angles P-C4'-P energy: -73.871 tors. eta vs tors. theta energy: -171.457 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: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2035.640521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.640521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.971234 (E_RNA) where: Base-Base interactions energy: -1390.697 where: short stacking energy: -595.379 Base-Backbone interact. energy: -3.143 local terms energy: -645.130499 where: bonds (distance) C4'-P energy: -119.035 bonds (distance) P-C4' energy: -106.957 flat angles C4'-P-C4' energy: -132.637 flat angles P-C4'-P energy: -92.625 tors. eta vs tors. theta energy: -193.877 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1936.634753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.634753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.933532 (E_RNA) where: Base-Base interactions energy: -1339.391 where: short stacking energy: -568.942 Base-Backbone interact. energy: 0.750 local terms energy: -602.292428 where: bonds (distance) C4'-P energy: -107.471 bonds (distance) P-C4' energy: -106.164 flat angles C4'-P-C4' energy: -120.279 flat angles P-C4'-P energy: -87.901 tors. eta vs tors. theta energy: -180.477 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1844.915032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.915032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.714301 (E_RNA) where: Base-Base interactions energy: -1285.000 where: short stacking energy: -536.002 Base-Backbone interact. energy: 0.401 local terms energy: -563.115992 where: bonds (distance) C4'-P energy: -95.726 bonds (distance) P-C4' energy: -106.249 flat angles C4'-P-C4' energy: -122.163 flat angles P-C4'-P energy: -79.294 tors. eta vs tors. theta energy: -159.684 Dist. restrs. and SS energy: 2.799 (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: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1824.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.793009 (E_RNA) where: Base-Base interactions energy: -1258.817 where: short stacking energy: -545.684 Base-Backbone interact. energy: 0.457 local terms energy: -572.433253 where: bonds (distance) C4'-P energy: -106.701 bonds (distance) P-C4' energy: -97.777 flat angles C4'-P-C4' energy: -112.105 flat angles P-C4'-P energy: -73.422 tors. eta vs tors. theta energy: -182.428 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1680.382182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.382182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.087422 (E_RNA) where: Base-Base interactions energy: -1143.435 where: short stacking energy: -486.226 Base-Backbone interact. energy: 0.744 local terms energy: -543.395668 where: bonds (distance) C4'-P energy: -99.291 bonds (distance) P-C4' energy: -110.409 flat angles C4'-P-C4' energy: -117.677 flat angles P-C4'-P energy: -66.095 tors. eta vs tors. theta energy: -149.923 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1630.151885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.151885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.980361 (E_RNA) where: Base-Base interactions energy: -1123.885 where: short stacking energy: -454.067 Base-Backbone interact. energy: 2.923 local terms energy: -513.017913 where: bonds (distance) C4'-P energy: -87.734 bonds (distance) P-C4' energy: -103.274 flat angles C4'-P-C4' energy: -123.985 flat angles P-C4'-P energy: -61.203 tors. eta vs tors. theta energy: -136.822 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1510.388789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.388789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.604125 (E_RNA) where: Base-Base interactions energy: -1029.568 where: short stacking energy: -447.230 Base-Backbone interact. energy: -0.137 local terms energy: -491.899437 where: bonds (distance) C4'-P energy: -96.231 bonds (distance) P-C4' energy: -88.363 flat angles C4'-P-C4' energy: -109.626 flat angles P-C4'-P energy: -69.871 tors. eta vs tors. theta energy: -127.809 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2260.301440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.301440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.829072 (E_RNA) where: Base-Base interactions energy: -1550.720 where: short stacking energy: -635.408 Base-Backbone interact. energy: -0.155 local terms energy: -711.954089 where: bonds (distance) C4'-P energy: -122.682 bonds (distance) P-C4' energy: -120.954 flat angles C4'-P-C4' energy: -153.843 flat angles P-C4'-P energy: -106.747 tors. eta vs tors. theta energy: -207.728 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2203.203150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.203150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.424941 (E_RNA) where: Base-Base interactions energy: -1535.562 where: short stacking energy: -649.077 Base-Backbone interact. energy: -1.961 local terms energy: -669.902589 where: bonds (distance) C4'-P energy: -106.734 bonds (distance) P-C4' energy: -129.734 flat angles C4'-P-C4' energy: -128.979 flat angles P-C4'-P energy: -100.721 tors. eta vs tors. theta energy: -203.734 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2021.037234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.867136 (E_RNA) where: Base-Base interactions energy: -1375.277 where: short stacking energy: -557.300 Base-Backbone interact. energy: 2.589 local terms energy: -650.179005 where: bonds (distance) C4'-P energy: -126.313 bonds (distance) P-C4' energy: -129.859 flat angles C4'-P-C4' energy: -124.225 flat angles P-C4'-P energy: -99.336 tors. eta vs tors. theta energy: -170.446 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2034.749932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.749932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.866302 (E_RNA) where: Base-Base interactions energy: -1406.197 where: short stacking energy: -585.107 Base-Backbone interact. energy: -1.483 local terms energy: -631.186304 where: bonds (distance) C4'-P energy: -106.016 bonds (distance) P-C4' energy: -115.416 flat angles C4'-P-C4' energy: -134.396 flat angles P-C4'-P energy: -74.940 tors. eta vs tors. theta energy: -200.418 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -1985.586424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.586424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.781732 (E_RNA) where: Base-Base interactions energy: -1362.515 where: short stacking energy: -575.222 Base-Backbone interact. energy: -5.612 local terms energy: -620.654584 where: bonds (distance) C4'-P energy: -113.141 bonds (distance) P-C4' energy: -107.123 flat angles C4'-P-C4' energy: -129.460 flat angles P-C4'-P energy: -92.594 tors. eta vs tors. theta energy: -178.336 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1837.784524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.784524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.345870 (E_RNA) where: Base-Base interactions energy: -1282.418 where: short stacking energy: -513.370 Base-Backbone interact. energy: -1.347 local terms energy: -557.580628 where: bonds (distance) C4'-P energy: -108.226 bonds (distance) P-C4' energy: -94.974 flat angles C4'-P-C4' energy: -129.371 flat angles P-C4'-P energy: -73.939 tors. eta vs tors. theta energy: -151.071 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: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1735.372670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.372670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.552918 (E_RNA) where: Base-Base interactions energy: -1180.424 where: short stacking energy: -493.737 Base-Backbone interact. energy: -2.015 local terms energy: -557.114128 where: bonds (distance) C4'-P energy: -105.585 bonds (distance) P-C4' energy: -115.495 flat angles C4'-P-C4' energy: -117.232 flat angles P-C4'-P energy: -78.147 tors. eta vs tors. theta energy: -140.655 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1656.484292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.484292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.156174 (E_RNA) where: Base-Base interactions energy: -1150.256 where: short stacking energy: -476.726 Base-Backbone interact. energy: -2.060 local terms energy: -510.840411 where: bonds (distance) C4'-P energy: -83.703 bonds (distance) P-C4' energy: -107.403 flat angles C4'-P-C4' energy: -123.377 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -140.404 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1617.634270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.634270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.714946 (E_RNA) where: Base-Base interactions energy: -1096.803 where: short stacking energy: -450.485 Base-Backbone interact. energy: 2.226 local terms energy: -525.138828 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -110.693 flat angles C4'-P-C4' energy: -104.318 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -135.993 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1488.535520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.535520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.018059 (E_RNA) where: Base-Base interactions energy: -982.885 where: short stacking energy: -415.130 Base-Backbone interact. energy: -3.372 local terms energy: -516.760639 where: bonds (distance) C4'-P energy: -101.825 bonds (distance) P-C4' energy: -106.974 flat angles C4'-P-C4' energy: -102.433 flat angles P-C4'-P energy: -82.244 tors. eta vs tors. theta energy: -123.285 Dist. restrs. and SS energy: 14.483 (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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2261.262333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.262333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.767072 (E_RNA) where: Base-Base interactions energy: -1578.233 where: short stacking energy: -663.832 Base-Backbone interact. energy: -3.007 local terms energy: -682.526747 where: bonds (distance) C4'-P energy: -113.362 bonds (distance) P-C4' energy: -128.659 flat angles C4'-P-C4' energy: -141.810 flat angles P-C4'-P energy: -91.638 tors. eta vs tors. theta energy: -207.058 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2200.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.719103 (E_RNA) where: Base-Base interactions energy: -1509.302 where: short stacking energy: -642.313 Base-Backbone interact. energy: -2.138 local terms energy: -691.278917 where: bonds (distance) C4'-P energy: -117.453 bonds (distance) P-C4' energy: -124.585 flat angles C4'-P-C4' energy: -148.021 flat angles P-C4'-P energy: -100.526 tors. eta vs tors. theta energy: -200.693 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2037.975599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.975599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.981279 (E_RNA) where: Base-Base interactions energy: -1412.207 where: short stacking energy: -595.481 Base-Backbone interact. energy: -2.583 local terms energy: -625.191037 where: bonds (distance) C4'-P energy: -118.585 bonds (distance) P-C4' energy: -109.994 flat angles C4'-P-C4' energy: -130.266 flat angles P-C4'-P energy: -85.752 tors. eta vs tors. theta energy: -180.593 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: 498 Temperature: 1.050000 Total energy: -1978.949551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.949551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.347182 (E_RNA) where: Base-Base interactions energy: -1350.067 where: short stacking energy: -569.466 Base-Backbone interact. energy: -3.066 local terms energy: -629.214461 where: bonds (distance) C4'-P energy: -113.790 bonds (distance) P-C4' energy: -111.066 flat angles C4'-P-C4' energy: -134.401 flat angles P-C4'-P energy: -94.502 tors. eta vs tors. theta energy: -175.455 Dist. restrs. and SS energy: 3.398 (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: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1937.580862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.580862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.668491 (E_RNA) where: Base-Base interactions energy: -1347.033 where: short stacking energy: -562.856 Base-Backbone interact. energy: -2.973 local terms energy: -594.662913 where: bonds (distance) C4'-P energy: -101.334 bonds (distance) P-C4' energy: -89.175 flat angles C4'-P-C4' energy: -133.215 flat angles P-C4'-P energy: -88.871 tors. eta vs tors. theta energy: -182.068 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1820.036758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.036758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.404852 (E_RNA) where: Base-Base interactions energy: -1237.702 where: short stacking energy: -503.811 Base-Backbone interact. energy: 1.668 local terms energy: -587.370060 where: bonds (distance) C4'-P energy: -98.089 bonds (distance) P-C4' energy: -113.377 flat angles C4'-P-C4' energy: -134.092 flat angles P-C4'-P energy: -78.904 tors. eta vs tors. theta energy: -162.908 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: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1708.178867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.178867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.371308 (E_RNA) where: Base-Base interactions energy: -1159.469 where: short stacking energy: -456.527 Base-Backbone interact. energy: -1.882 local terms energy: -549.019740 where: bonds (distance) C4'-P energy: -106.355 bonds (distance) P-C4' energy: -122.679 flat angles C4'-P-C4' energy: -124.533 flat angles P-C4'-P energy: -68.885 tors. eta vs tors. theta energy: -126.568 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1677.346746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.346746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.385073 (E_RNA) where: Base-Base interactions energy: -1150.047 where: short stacking energy: -503.264 Base-Backbone interact. energy: -2.633 local terms energy: -527.705667 where: bonds (distance) C4'-P energy: -97.847 bonds (distance) P-C4' energy: -89.234 flat angles C4'-P-C4' energy: -112.158 flat angles P-C4'-P energy: -71.080 tors. eta vs tors. theta energy: -157.387 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -1619.278941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.278941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.320407 (E_RNA) where: Base-Base interactions energy: -1117.954 where: short stacking energy: -465.982 Base-Backbone interact. energy: 2.625 local terms energy: -511.991170 where: bonds (distance) C4'-P energy: -90.786 bonds (distance) P-C4' energy: -103.985 flat angles C4'-P-C4' energy: -118.612 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -129.758 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1563.608184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.608184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.402825 (E_RNA) where: Base-Base interactions energy: -1089.498 where: short stacking energy: -439.892 Base-Backbone interact. energy: 0.191 local terms energy: -478.095747 where: bonds (distance) C4'-P energy: -85.980 bonds (distance) P-C4' energy: -87.710 flat angles C4'-P-C4' energy: -112.541 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -126.714 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2260.277027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.277027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.417067 (E_RNA) where: Base-Base interactions energy: -1535.555 where: short stacking energy: -674.796 Base-Backbone interact. energy: -2.351 local terms energy: -724.511052 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -132.587 flat angles C4'-P-C4' energy: -150.237 flat angles P-C4'-P energy: -114.451 tors. eta vs tors. theta energy: -208.296 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2201.532556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.532556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.740017 (E_RNA) where: Base-Base interactions energy: -1499.855 where: short stacking energy: -635.170 Base-Backbone interact. energy: -3.303 local terms energy: -700.581616 where: bonds (distance) C4'-P energy: -108.699 bonds (distance) P-C4' energy: -130.868 flat angles C4'-P-C4' energy: -149.705 flat angles P-C4'-P energy: -98.884 tors. eta vs tors. theta energy: -212.426 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2038.364646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.364646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.714303 (E_RNA) where: Base-Base interactions energy: -1419.398 where: short stacking energy: -616.275 Base-Backbone interact. energy: -2.776 local terms energy: -620.540196 where: bonds (distance) C4'-P energy: -117.502 bonds (distance) P-C4' energy: -94.246 flat angles C4'-P-C4' energy: -141.573 flat angles P-C4'-P energy: -82.591 tors. eta vs tors. theta energy: -184.629 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2002.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.324636 (E_RNA) where: Base-Base interactions energy: -1387.502 where: short stacking energy: -575.748 Base-Backbone interact. energy: -1.540 local terms energy: -617.282923 where: bonds (distance) C4'-P energy: -104.602 bonds (distance) P-C4' energy: -119.368 flat angles C4'-P-C4' energy: -130.312 flat angles P-C4'-P energy: -72.713 tors. eta vs tors. theta energy: -190.287 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: 5, replica: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1947.857924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.857924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.522202 (E_RNA) where: Base-Base interactions energy: -1311.287 where: short stacking energy: -550.100 Base-Backbone interact. energy: -2.856 local terms energy: -636.379799 where: bonds (distance) C4'-P energy: -119.763 bonds (distance) P-C4' energy: -131.537 flat angles C4'-P-C4' energy: -125.808 flat angles P-C4'-P energy: -89.191 tors. eta vs tors. theta energy: -170.080 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: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1863.234875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.234875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.629043 (E_RNA) where: Base-Base interactions energy: -1287.568 where: short stacking energy: -519.576 Base-Backbone interact. energy: -1.395 local terms energy: -581.665747 where: bonds (distance) C4'-P energy: -106.493 bonds (distance) P-C4' energy: -112.195 flat angles C4'-P-C4' energy: -129.164 flat angles P-C4'-P energy: -78.366 tors. eta vs tors. theta energy: -155.447 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1818.673779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.673779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.791742 (E_RNA) where: Base-Base interactions energy: -1236.515 where: short stacking energy: -510.751 Base-Backbone interact. energy: -3.037 local terms energy: -582.240090 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -106.305 flat angles C4'-P-C4' energy: -123.742 flat angles P-C4'-P energy: -84.073 tors. eta vs tors. theta energy: -149.850 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1699.274298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.274298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.097141 (E_RNA) where: Base-Base interactions energy: -1148.696 where: short stacking energy: -472.211 Base-Backbone interact. energy: -1.049 local terms energy: -552.352174 where: bonds (distance) C4'-P energy: -116.963 bonds (distance) P-C4' energy: -94.352 flat angles C4'-P-C4' energy: -114.259 flat angles P-C4'-P energy: -81.203 tors. eta vs tors. theta energy: -145.574 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1658.430134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.430134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.835540 (E_RNA) where: Base-Base interactions energy: -1109.345 where: short stacking energy: -459.712 Base-Backbone interact. energy: -1.569 local terms energy: -552.921283 where: bonds (distance) C4'-P energy: -94.827 bonds (distance) P-C4' energy: -113.595 flat angles C4'-P-C4' energy: -126.657 flat angles P-C4'-P energy: -86.275 tors. eta vs tors. theta energy: -131.567 Dist. restrs. and SS energy: 5.405 (S_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: 499 Temperature: 1.350000 Total energy: -1494.383841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.383841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.294648 (E_RNA) where: Base-Base interactions energy: -1009.927 where: short stacking energy: -394.467 Base-Backbone interact. energy: -0.530 local terms energy: -494.837745 where: bonds (distance) C4'-P energy: -104.561 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -100.401 flat angles P-C4'-P energy: -71.628 tors. eta vs tors. theta energy: -100.480 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2273.819699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.819699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.406116 (E_RNA) where: Base-Base interactions energy: -1569.444 where: short stacking energy: -648.277 Base-Backbone interact. energy: -1.741 local terms energy: -704.221322 where: bonds (distance) C4'-P energy: -127.337 bonds (distance) P-C4' energy: -123.007 flat angles C4'-P-C4' energy: -145.239 flat angles P-C4'-P energy: -99.956 tors. eta vs tors. theta energy: -208.683 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2206.661824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.661824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.954878 (E_RNA) where: Base-Base interactions energy: -1523.007 where: short stacking energy: -654.286 Base-Backbone interact. energy: -2.352 local terms energy: -683.595586 where: bonds (distance) C4'-P energy: -114.851 bonds (distance) P-C4' energy: -127.005 flat angles C4'-P-C4' energy: -139.786 flat angles P-C4'-P energy: -88.019 tors. eta vs tors. theta energy: -213.934 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2059.239292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.239292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.723279 (E_RNA) where: Base-Base interactions energy: -1445.492 where: short stacking energy: -583.990 Base-Backbone interact. energy: -0.550 local terms energy: -616.681632 where: bonds (distance) C4'-P energy: -107.352 bonds (distance) P-C4' energy: -108.516 flat angles C4'-P-C4' energy: -139.413 flat angles P-C4'-P energy: -83.570 tors. eta vs tors. theta energy: -177.831 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2015.172136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.172136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.916659 (E_RNA) where: Base-Base interactions energy: -1396.852 where: short stacking energy: -567.966 Base-Backbone interact. energy: 3.622 local terms energy: -624.687170 where: bonds (distance) C4'-P energy: -118.134 bonds (distance) P-C4' energy: -111.318 flat angles C4'-P-C4' energy: -128.132 flat angles P-C4'-P energy: -83.985 tors. eta vs tors. theta energy: -183.119 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -1924.818862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.818862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.063719 (E_RNA) where: Base-Base interactions energy: -1306.347 where: short stacking energy: -539.446 Base-Backbone interact. energy: -3.689 local terms energy: -618.027719 where: bonds (distance) C4'-P energy: -110.923 bonds (distance) P-C4' energy: -111.660 flat angles C4'-P-C4' energy: -124.060 flat angles P-C4'-P energy: -97.179 tors. eta vs tors. theta energy: -174.206 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1881.776421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.776421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.429309 (E_RNA) where: Base-Base interactions energy: -1302.513 where: short stacking energy: -530.366 Base-Backbone interact. energy: -2.026 local terms energy: -580.889638 where: bonds (distance) C4'-P energy: -97.987 bonds (distance) P-C4' energy: -110.559 flat angles C4'-P-C4' energy: -124.741 flat angles P-C4'-P energy: -78.661 tors. eta vs tors. theta energy: -168.941 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1730.296249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.296249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.845592 (E_RNA) where: Base-Base interactions energy: -1195.282 where: short stacking energy: -509.695 Base-Backbone interact. energy: -1.981 local terms energy: -535.582592 where: bonds (distance) C4'-P energy: -98.769 bonds (distance) P-C4' energy: -84.923 flat angles C4'-P-C4' energy: -120.254 flat angles P-C4'-P energy: -81.721 tors. eta vs tors. theta energy: -149.916 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1734.822724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.822724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.342465 (E_RNA) where: Base-Base interactions energy: -1181.562 where: short stacking energy: -502.843 Base-Backbone interact. energy: -3.701 local terms energy: -553.079005 where: bonds (distance) C4'-P energy: -95.991 bonds (distance) P-C4' energy: -106.966 flat angles C4'-P-C4' energy: -124.201 flat angles P-C4'-P energy: -71.514 tors. eta vs tors. theta energy: -154.407 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: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1598.706640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.706640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.391320 (E_RNA) where: Base-Base interactions energy: -1093.252 where: short stacking energy: -462.993 Base-Backbone interact. energy: 1.515 local terms energy: -511.654439 where: bonds (distance) C4'-P energy: -88.943 bonds (distance) P-C4' energy: -93.516 flat angles C4'-P-C4' energy: -110.240 flat angles P-C4'-P energy: -85.485 tors. eta vs tors. theta energy: -133.470 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: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1519.610163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.610163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.838947 (E_RNA) where: Base-Base interactions energy: -1094.612 where: short stacking energy: -446.170 Base-Backbone interact. energy: -2.440 local terms energy: -429.786972 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -79.971 flat angles C4'-P-C4' energy: -100.732 flat angles P-C4'-P energy: -71.454 tors. eta vs tors. theta energy: -129.847 Dist. restrs. and SS energy: 7.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2252.315938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.315938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.685664 (E_RNA) where: Base-Base interactions energy: -1575.900 where: short stacking energy: -668.533 Base-Backbone interact. energy: -5.286 local terms energy: -674.499019 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -111.444 flat angles C4'-P-C4' energy: -143.104 flat angles P-C4'-P energy: -91.346 tors. eta vs tors. theta energy: -208.664 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: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2193.192472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.192472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.785965 (E_RNA) where: Base-Base interactions energy: -1514.629 where: short stacking energy: -630.393 Base-Backbone interact. energy: -2.436 local terms energy: -677.721437 where: bonds (distance) C4'-P energy: -126.266 bonds (distance) P-C4' energy: -116.735 flat angles C4'-P-C4' energy: -138.188 flat angles P-C4'-P energy: -97.593 tors. eta vs tors. theta energy: -198.939 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2059.429547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.429547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.486851 (E_RNA) where: Base-Base interactions energy: -1437.310 where: short stacking energy: -629.506 Base-Backbone interact. energy: -2.225 local terms energy: -622.952615 where: bonds (distance) C4'-P energy: -115.328 bonds (distance) P-C4' energy: -100.658 flat angles C4'-P-C4' energy: -137.858 flat angles P-C4'-P energy: -86.404 tors. eta vs tors. theta energy: -182.704 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: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2015.400033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.400033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.269308 (E_RNA) where: Base-Base interactions energy: -1377.934 where: short stacking energy: -554.892 Base-Backbone interact. energy: -3.301 local terms energy: -636.034162 where: bonds (distance) C4'-P energy: -127.558 bonds (distance) P-C4' energy: -105.364 flat angles C4'-P-C4' energy: -139.748 flat angles P-C4'-P energy: -80.385 tors. eta vs tors. theta energy: -182.978 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -1920.166690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.166690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.728883 (E_RNA) where: Base-Base interactions energy: -1342.136 where: short stacking energy: -548.601 Base-Backbone interact. energy: -0.644 local terms energy: -579.948938 where: bonds (distance) C4'-P energy: -110.617 bonds (distance) P-C4' energy: -108.362 flat angles C4'-P-C4' energy: -126.396 flat angles P-C4'-P energy: -77.263 tors. eta vs tors. theta energy: -157.311 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: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1921.543240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.543240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.415791 (E_RNA) where: Base-Base interactions energy: -1334.373 where: short stacking energy: -563.412 Base-Backbone interact. energy: -1.476 local terms energy: -596.566832 where: bonds (distance) C4'-P energy: -97.745 bonds (distance) P-C4' energy: -105.009 flat angles C4'-P-C4' energy: -126.221 flat angles P-C4'-P energy: -93.111 tors. eta vs tors. theta energy: -174.481 Dist. restrs. and SS energy: 10.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1721.823476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.823476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.924286 (E_RNA) where: Base-Base interactions energy: -1187.382 where: short stacking energy: -499.913 Base-Backbone interact. energy: -1.888 local terms energy: -534.654049 where: bonds (distance) C4'-P energy: -86.440 bonds (distance) P-C4' energy: -108.545 flat angles C4'-P-C4' energy: -126.239 flat angles P-C4'-P energy: -63.798 tors. eta vs tors. theta energy: -149.631 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1704.212694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.212694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.036935 (E_RNA) where: Base-Base interactions energy: -1185.307 where: short stacking energy: -497.237 Base-Backbone interact. energy: 0.215 local terms energy: -521.944909 where: bonds (distance) C4'-P energy: -92.563 bonds (distance) P-C4' energy: -89.731 flat angles C4'-P-C4' energy: -116.547 flat angles P-C4'-P energy: -78.873 tors. eta vs tors. theta energy: -144.231 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: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -1628.714236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.714236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.754536 (E_RNA) where: Base-Base interactions energy: -1122.269 where: short stacking energy: -445.341 Base-Backbone interact. energy: 0.535 local terms energy: -511.020920 where: bonds (distance) C4'-P energy: -95.703 bonds (distance) P-C4' energy: -123.270 flat angles C4'-P-C4' energy: -94.970 flat angles P-C4'-P energy: -74.874 tors. eta vs tors. theta energy: -122.204 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: 501 Temperature: 1.350000 Total energy: -1495.157124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.157124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.106544 (E_RNA) where: Base-Base interactions energy: -1033.348 where: short stacking energy: -446.751 Base-Backbone interact. energy: -1.842 local terms energy: -469.916017 where: bonds (distance) C4'-P energy: -86.701 bonds (distance) P-C4' energy: -100.246 flat angles C4'-P-C4' energy: -107.730 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -110.591 Dist. restrs. and SS energy: 9.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 84624705 moves confirmed later: 89577311 all moves confirmed: 174202016 percent of confirmed moves: 21.775252 current total energy: -2197.885865 recalc. total energy: -2197.885865 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 105518468 moves confirmed later: 116336356 all moves confirmed: 221854824 percent of confirmed moves: 27.731853 current total energy: -2139.464050 recalc. total energy: -2139.464050 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 115929604 moves confirmed later: 129691593 all moves confirmed: 245621197 percent of confirmed moves: 30.702650 current total energy: -1961.617594 recalc. total energy: -1961.617594 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 109831515 moves confirmed later: 122052040 all moves confirmed: 231883555 percent of confirmed moves: 28.985444 current total energy: -1941.820181 recalc. total energy: -1941.820181 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 91949723 moves confirmed later: 98708359 all moves confirmed: 190658082 percent of confirmed moves: 23.832260 current total energy: -1827.275148 recalc. total energy: -1827.275148 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 116682081 moves confirmed later: 130099919 all moves confirmed: 246782000 percent of confirmed moves: 30.847750 current total energy: -1795.159986 recalc. total energy: -1795.159986 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 111216661 moves confirmed later: 123757144 all moves confirmed: 234973805 percent of confirmed moves: 29.371726 current total energy: -1548.072201 recalc. total energy: -1548.072201 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 112143633 moves confirmed later: 124976212 all moves confirmed: 237119845 percent of confirmed moves: 29.639981 current total energy: -1512.428055 recalc. total energy: -1512.428055 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 112626052 moves confirmed later: 125312855 all moves confirmed: 237938907 percent of confirmed moves: 29.742363 current total energy: -1431.457464 recalc. total energy: -1431.457464 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 98847180 moves confirmed later: 107589108 all moves confirmed: 206436288 percent of confirmed moves: 25.804536 current total energy: -1335.649676 recalc. total energy: -1335.649676 out arg RESULTS//1/Becn1-380333fa_01 Time of doing 8000000 iterations: 75324.519 seconds