SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa: 1 curr_seq: _AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AAUAGAAACUUUUGUCUUUACUGAGAUGAGGAUAUGUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACUUGGUUCUUAUACUGAAUGCCGACUCUGCUCUGUGUUAGAGAUAUGAAAUGGUGUUUGAUACUGUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 200 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 1005 n_atoms_counter: 1005 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((...((((((((......)))))))).)))).(((.(((.((((((.....(((((((.........(((((.....((((((((........))))))))..)))))...........)))))))(((((......)))))...)))))).))))))((((((((.((........)).))))))))...._ nucl1: 19, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 18, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 17, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 16, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 15, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 14, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 13, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 12, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 92, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 91, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 90, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 89, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 88, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 87, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 86, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 85, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 79, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 78, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 77, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 76, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 75, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 65, chain1: 0, <---> nucl2: 127, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 127 nucl1: 64, chain1: 0, <---> nucl2: 128, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 128 nucl1: 63, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 62, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 61, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 60, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 59, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 138, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 138, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 137, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 136, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 135, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 134, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 53, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 52, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 51, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 49, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 48, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 46, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 45, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 44, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 42, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 41, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 40, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 176, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 175, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 173, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 172, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 171, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 170, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 169, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 168, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 167, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 166, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 195 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 200.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-4c3a84f0/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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1549.655742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.655742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.985117 (E_RNA) where: Base-Base interactions energy: -1029.325 where: short stacking energy: -417.497 Base-Backbone interact. energy: -3.287 local terms energy: -537.373041 where: bonds (distance) C4'-P energy: -113.020 bonds (distance) P-C4' energy: -112.108 flat angles C4'-P-C4' energy: -123.016 flat angles P-C4'-P energy: -78.714 tors. eta vs tors. theta energy: -110.515 Dist. restrs. and SS energy: 20.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1476.900793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.900793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.051272 (E_RNA) where: Base-Base interactions energy: -990.621 where: short stacking energy: -402.146 Base-Backbone interact. energy: -0.381 local terms energy: -513.050054 where: bonds (distance) C4'-P energy: -92.506 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -108.578 flat angles P-C4'-P energy: -73.207 tors. eta vs tors. theta energy: -110.343 Dist. restrs. and SS energy: 27.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 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: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1670.913435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.913435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.458784 (E_RNA) where: Base-Base interactions energy: -1122.795 where: short stacking energy: -473.664 Base-Backbone interact. energy: 1.336 local terms energy: -563.999344 where: bonds (distance) C4'-P energy: -118.741 bonds (distance) P-C4' energy: -131.125 flat angles C4'-P-C4' energy: -124.249 flat angles P-C4'-P energy: -72.115 tors. eta vs tors. theta energy: -117.769 Dist. restrs. and SS energy: 14.545 (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: 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1527.721771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.721771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.462103 (E_RNA) where: Base-Base interactions energy: -1020.609 where: short stacking energy: -412.906 Base-Backbone interact. energy: 0.006 local terms energy: -527.859064 where: bonds (distance) C4'-P energy: -119.291 bonds (distance) P-C4' energy: -123.208 flat angles C4'-P-C4' energy: -121.196 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -107.164 Dist. restrs. and SS energy: 20.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1504.605503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.605503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.804154 (E_RNA) where: Base-Base interactions energy: -1016.559 where: short stacking energy: -407.771 Base-Backbone interact. energy: -4.581 local terms energy: -501.664386 where: bonds (distance) C4'-P energy: -93.691 bonds (distance) P-C4' energy: -103.801 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -71.527 tors. eta vs tors. theta energy: -112.575 Dist. restrs. and SS energy: 18.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1449.999469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.999469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.577197 (E_RNA) where: Base-Base interactions energy: -946.843 where: short stacking energy: -381.891 Base-Backbone interact. energy: 0.165 local terms energy: -518.899360 where: bonds (distance) C4'-P energy: -119.141 bonds (distance) P-C4' energy: -106.722 flat angles C4'-P-C4' energy: -120.160 flat angles P-C4'-P energy: -68.024 tors. eta vs tors. theta energy: -104.852 Dist. restrs. and SS energy: 15.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1280.141651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.141651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.643862 (E_RNA) where: Base-Base interactions energy: -842.760 where: short stacking energy: -345.387 Base-Backbone interact. energy: -3.335 local terms energy: -459.548893 where: bonds (distance) C4'-P energy: -101.804 bonds (distance) P-C4' energy: -107.848 flat angles C4'-P-C4' energy: -106.808 flat angles P-C4'-P energy: -67.486 tors. eta vs tors. theta energy: -75.603 Dist. restrs. and SS energy: 25.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1377.780014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.780014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.330228 (E_RNA) where: Base-Base interactions energy: -917.156 where: short stacking energy: -367.091 Base-Backbone interact. energy: -1.180 local terms energy: -474.994302 where: bonds (distance) C4'-P energy: -82.175 bonds (distance) P-C4' energy: -109.172 flat angles C4'-P-C4' energy: -104.398 flat angles P-C4'-P energy: -69.430 tors. eta vs tors. theta energy: -109.819 Dist. restrs. and SS energy: 15.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1232.864159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.864159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.134286 (E_RNA) where: Base-Base interactions energy: -798.671 where: short stacking energy: -347.003 Base-Backbone interact. energy: -1.262 local terms energy: -453.201175 where: bonds (distance) C4'-P energy: -97.578 bonds (distance) P-C4' energy: -106.763 flat angles C4'-P-C4' energy: -109.390 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -89.039 Dist. restrs. and SS energy: 20.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1083.027963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.027963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.005118 (E_RNA) where: Base-Base interactions energy: -733.570 where: short stacking energy: -291.096 Base-Backbone interact. energy: 2.767 local terms energy: -391.201278 where: bonds (distance) C4'-P energy: -88.768 bonds (distance) P-C4' energy: -102.684 flat angles C4'-P-C4' energy: -85.248 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 38.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1846.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.324446 (E_RNA) where: Base-Base interactions energy: -1252.892 where: short stacking energy: -497.131 Base-Backbone interact. energy: -3.886 local terms energy: -615.546180 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -131.065 flat angles C4'-P-C4' energy: -124.888 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -141.773 Dist. restrs. and SS energy: 25.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1788.918826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.918826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.910050 (E_RNA) where: Base-Base interactions energy: -1221.357 where: short stacking energy: -487.881 Base-Backbone interact. energy: -1.448 local terms energy: -576.104671 where: bonds (distance) C4'-P energy: -101.339 bonds (distance) P-C4' energy: -132.345 flat angles C4'-P-C4' energy: -132.903 flat angles P-C4'-P energy: -68.246 tors. eta vs tors. theta energy: -141.272 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1601.685510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.685510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.486651 (E_RNA) where: Base-Base interactions energy: -1065.064 where: short stacking energy: -451.571 Base-Backbone interact. energy: -1.118 local terms energy: -557.304793 where: bonds (distance) C4'-P energy: -118.154 bonds (distance) P-C4' energy: -108.523 flat angles C4'-P-C4' energy: -137.098 flat angles P-C4'-P energy: -62.270 tors. eta vs tors. theta energy: -131.260 Dist. restrs. and SS energy: 21.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1555.828222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.828222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.662803 (E_RNA) where: Base-Base interactions energy: -1068.445 where: short stacking energy: -415.373 Base-Backbone interact. energy: -0.827 local terms energy: -502.390241 where: bonds (distance) C4'-P energy: -112.010 bonds (distance) P-C4' energy: -103.401 flat angles C4'-P-C4' energy: -114.024 flat angles P-C4'-P energy: -69.085 tors. eta vs tors. theta energy: -103.870 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: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1423.387450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.387450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.195370 (E_RNA) where: Base-Base interactions energy: -926.030 where: short stacking energy: -380.247 Base-Backbone interact. energy: -2.607 local terms energy: -512.558975 where: bonds (distance) C4'-P energy: -110.239 bonds (distance) P-C4' energy: -127.627 flat angles C4'-P-C4' energy: -128.228 flat angles P-C4'-P energy: -47.848 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: 17.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1537.816921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.816921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.405030 (E_RNA) where: Base-Base interactions energy: -1067.978 where: short stacking energy: -411.060 Base-Backbone interact. energy: 2.938 local terms energy: -481.365212 where: bonds (distance) C4'-P energy: -97.482 bonds (distance) P-C4' energy: -100.236 flat angles C4'-P-C4' energy: -99.508 flat angles P-C4'-P energy: -64.588 tors. eta vs tors. theta energy: -119.551 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1215.245002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.245002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.100858 (E_RNA) where: Base-Base interactions energy: -799.365 where: short stacking energy: -322.279 Base-Backbone interact. energy: -1.255 local terms energy: -450.481378 where: bonds (distance) C4'-P energy: -105.707 bonds (distance) P-C4' energy: -113.100 flat angles C4'-P-C4' energy: -92.100 flat angles P-C4'-P energy: -61.008 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 35.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1834.485688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.485688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.330198 (E_RNA) where: Base-Base interactions energy: -1260.019 where: short stacking energy: -500.721 Base-Backbone interact. energy: -3.124 local terms energy: -581.187341 where: bonds (distance) C4'-P energy: -116.346 bonds (distance) P-C4' energy: -131.298 flat angles C4'-P-C4' energy: -119.056 flat angles P-C4'-P energy: -80.841 tors. eta vs tors. theta energy: -133.646 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1721.716845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.716845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.499533 (E_RNA) where: Base-Base interactions energy: -1177.377 where: short stacking energy: -485.949 Base-Backbone interact. energy: -1.489 local terms energy: -554.633786 where: bonds (distance) C4'-P energy: -110.347 bonds (distance) P-C4' energy: -110.596 flat angles C4'-P-C4' energy: -119.370 flat angles P-C4'-P energy: -86.183 tors. eta vs tors. theta energy: -128.138 Dist. restrs. and SS energy: 11.783 (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: 7 Temperature: 1.050000 Total energy: -1702.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.764316 (E_RNA) where: Base-Base interactions energy: -1138.955 where: short stacking energy: -496.404 Base-Backbone interact. energy: -3.615 local terms energy: -567.194275 where: bonds (distance) C4'-P energy: -124.703 bonds (distance) P-C4' energy: -108.790 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -77.403 tors. eta vs tors. theta energy: -132.457 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1595.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.843895 (E_RNA) where: Base-Base interactions energy: -1070.071 where: short stacking energy: -426.029 Base-Backbone interact. energy: -0.270 local terms energy: -543.503519 where: bonds (distance) C4'-P energy: -116.730 bonds (distance) P-C4' energy: -103.537 flat angles C4'-P-C4' energy: -131.913 flat angles P-C4'-P energy: -70.703 tors. eta vs tors. theta energy: -120.621 Dist. restrs. and SS energy: 18.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1360.055050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.055050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.103834 (E_RNA) where: Base-Base interactions energy: -929.698 where: short stacking energy: -425.625 Base-Backbone interact. energy: -0.319 local terms energy: -442.086143 where: bonds (distance) C4'-P energy: -76.078 bonds (distance) P-C4' energy: -96.590 flat angles C4'-P-C4' energy: -103.284 flat angles P-C4'-P energy: -56.083 tors. eta vs tors. theta energy: -110.051 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1243.796028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.796028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.874289 (E_RNA) where: Base-Base interactions energy: -844.240 where: short stacking energy: -343.980 Base-Backbone interact. energy: 4.461 local terms energy: -422.095050 where: bonds (distance) C4'-P energy: -96.160 bonds (distance) P-C4' energy: -92.938 flat angles C4'-P-C4' energy: -101.449 flat angles P-C4'-P energy: -52.177 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: 18.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1838.647746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.647746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.080077 (E_RNA) where: Base-Base interactions energy: -1260.777 where: short stacking energy: -507.133 Base-Backbone interact. energy: -3.544 local terms energy: -589.759243 where: bonds (distance) C4'-P energy: -112.297 bonds (distance) P-C4' energy: -120.043 flat angles C4'-P-C4' energy: -127.620 flat angles P-C4'-P energy: -87.058 tors. eta vs tors. theta energy: -142.741 Dist. restrs. and SS energy: 15.432 (S_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: 8 Temperature: 1.000000 Total energy: -1757.123302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.123302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.371713 (E_RNA) where: Base-Base interactions energy: -1224.644 where: short stacking energy: -481.119 Base-Backbone interact. energy: -2.084 local terms energy: -542.643273 where: bonds (distance) C4'-P energy: -99.609 bonds (distance) P-C4' energy: -111.591 flat angles C4'-P-C4' energy: -118.473 flat angles P-C4'-P energy: -74.823 tors. eta vs tors. theta energy: -138.147 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1691.906892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.906892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.575711 (E_RNA) where: Base-Base interactions energy: -1137.556 where: short stacking energy: -481.908 Base-Backbone interact. energy: 0.722 local terms energy: -568.741421 where: bonds (distance) C4'-P energy: -109.704 bonds (distance) P-C4' energy: -120.317 flat angles C4'-P-C4' energy: -120.259 flat angles P-C4'-P energy: -83.716 tors. eta vs tors. theta energy: -134.745 Dist. restrs. and SS energy: 13.669 (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: 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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1526.612151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.612151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.096314 (E_RNA) where: Base-Base interactions energy: -1011.705 where: short stacking energy: -429.897 Base-Backbone interact. energy: -2.044 local terms energy: -534.347213 where: bonds (distance) C4'-P energy: -112.997 bonds (distance) P-C4' energy: -111.870 flat angles C4'-P-C4' energy: -113.273 flat angles P-C4'-P energy: -67.780 tors. eta vs tors. theta energy: -128.427 Dist. restrs. and SS energy: 21.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1456.440355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.440355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.343835 (E_RNA) where: Base-Base interactions energy: -985.577 where: short stacking energy: -404.427 Base-Backbone interact. energy: -2.047 local terms energy: -483.720161 where: bonds (distance) C4'-P energy: -113.612 bonds (distance) P-C4' energy: -104.854 flat angles C4'-P-C4' energy: -94.868 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -102.967 Dist. restrs. and SS energy: 14.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1269.091331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.091331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.380267 (E_RNA) where: Base-Base interactions energy: -839.343 where: short stacking energy: -317.960 Base-Backbone interact. energy: -4.043 local terms energy: -453.993781 where: bonds (distance) C4'-P energy: -104.858 bonds (distance) P-C4' energy: -89.742 flat angles C4'-P-C4' energy: -117.214 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 28.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1884.949732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.949732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.452146 (E_RNA) where: Base-Base interactions energy: -1274.351 where: short stacking energy: -500.919 Base-Backbone interact. energy: -0.887 local terms energy: -624.214109 where: bonds (distance) C4'-P energy: -121.017 bonds (distance) P-C4' energy: -130.707 flat angles C4'-P-C4' energy: -141.980 flat angles P-C4'-P energy: -87.263 tors. eta vs tors. theta energy: -143.247 Dist. restrs. and SS energy: 14.502 (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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1813.391894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.391894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.601533 (E_RNA) where: Base-Base interactions energy: -1251.764 where: short stacking energy: -499.489 Base-Backbone interact. energy: -1.468 local terms energy: -578.369482 where: bonds (distance) C4'-P energy: -118.865 bonds (distance) P-C4' energy: -109.325 flat angles C4'-P-C4' energy: -121.386 flat angles P-C4'-P energy: -84.300 tors. eta vs tors. theta energy: -144.494 Dist. restrs. and SS energy: 18.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1764.941774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.941774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.506908 (E_RNA) where: Base-Base interactions energy: -1226.332 where: short stacking energy: -491.794 Base-Backbone interact. energy: -2.867 local terms energy: -545.307963 where: bonds (distance) C4'-P energy: -103.505 bonds (distance) P-C4' energy: -112.006 flat angles C4'-P-C4' energy: -123.633 flat angles P-C4'-P energy: -64.384 tors. eta vs tors. theta energy: -141.780 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1700.700594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.700594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.661944 (E_RNA) where: Base-Base interactions energy: -1171.699 where: short stacking energy: -490.441 Base-Backbone interact. energy: 6.693 local terms energy: -547.655583 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -106.203 flat angles C4'-P-C4' energy: -113.067 flat angles P-C4'-P energy: -66.277 tors. eta vs tors. theta energy: -152.190 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1552.541847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.541847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.872853 (E_RNA) where: Base-Base interactions energy: -1065.497 where: short stacking energy: -431.301 Base-Backbone interact. energy: -1.871 local terms energy: -505.505265 where: bonds (distance) C4'-P energy: -107.067 bonds (distance) P-C4' energy: -94.958 flat angles C4'-P-C4' energy: -117.950 flat angles P-C4'-P energy: -65.874 tors. eta vs tors. theta energy: -119.656 Dist. restrs. and SS energy: 20.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1467.643095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.643095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.593835 (E_RNA) where: Base-Base interactions energy: -993.660 where: short stacking energy: -404.010 Base-Backbone interact. energy: 4.450 local terms energy: -486.384716 where: bonds (distance) C4'-P energy: -98.614 bonds (distance) P-C4' energy: -94.668 flat angles C4'-P-C4' energy: -105.467 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -112.156 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -1272.480761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.480761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.403291 (E_RNA) where: Base-Base interactions energy: -853.989 where: short stacking energy: -334.327 Base-Backbone interact. energy: -0.271 local terms energy: -444.143114 where: bonds (distance) C4'-P energy: -107.872 bonds (distance) P-C4' energy: -89.879 flat angles C4'-P-C4' energy: -94.781 flat angles P-C4'-P energy: -63.733 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 25.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1859.748002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.748002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.012274 (E_RNA) where: Base-Base interactions energy: -1275.376 where: short stacking energy: -487.422 Base-Backbone interact. energy: -3.196 local terms energy: -595.441077 where: bonds (distance) C4'-P energy: -117.330 bonds (distance) P-C4' energy: -113.433 flat angles C4'-P-C4' energy: -131.448 flat angles P-C4'-P energy: -86.727 tors. eta vs tors. theta energy: -146.503 Dist. restrs. and SS energy: 14.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1842.231317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.231317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.326230 (E_RNA) where: Base-Base interactions energy: -1254.483 where: short stacking energy: -504.644 Base-Backbone interact. energy: 2.810 local terms energy: -605.652640 where: bonds (distance) C4'-P energy: -122.355 bonds (distance) P-C4' energy: -122.595 flat angles C4'-P-C4' energy: -132.831 flat angles P-C4'-P energy: -89.852 tors. eta vs tors. theta energy: -138.020 Dist. restrs. and SS energy: 15.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1817.654029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.654029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.316520 (E_RNA) where: Base-Base interactions energy: -1239.122 where: short stacking energy: -488.258 Base-Backbone interact. energy: 0.176 local terms energy: -588.369911 where: bonds (distance) C4'-P energy: -116.888 bonds (distance) P-C4' energy: -111.808 flat angles C4'-P-C4' energy: -131.727 flat angles P-C4'-P energy: -82.207 tors. eta vs tors. theta energy: -145.740 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1658.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.437559 (E_RNA) where: Base-Base interactions energy: -1125.867 where: short stacking energy: -448.872 Base-Backbone interact. energy: -3.138 local terms energy: -538.433213 where: bonds (distance) C4'-P energy: -113.466 bonds (distance) P-C4' energy: -105.738 flat angles C4'-P-C4' energy: -121.615 flat angles P-C4'-P energy: -62.133 tors. eta vs tors. theta energy: -135.480 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1539.052952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.052952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.802158 (E_RNA) where: Base-Base interactions energy: -1050.524 where: short stacking energy: -412.795 Base-Backbone interact. energy: 2.685 local terms energy: -508.963462 where: bonds (distance) C4'-P energy: -114.045 bonds (distance) P-C4' energy: -108.009 flat angles C4'-P-C4' energy: -113.733 flat angles P-C4'-P energy: -75.046 tors. eta vs tors. theta energy: -98.130 Dist. restrs. and SS energy: 17.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1532.563815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.563815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.183482 (E_RNA) where: Base-Base interactions energy: -1061.830 where: short stacking energy: -409.308 Base-Backbone interact. energy: -1.917 local terms energy: -480.436195 where: bonds (distance) C4'-P energy: -102.819 bonds (distance) P-C4' energy: -98.031 flat angles C4'-P-C4' energy: -104.916 flat angles P-C4'-P energy: -63.786 tors. eta vs tors. theta energy: -110.884 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1315.038391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.038391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.861090 (E_RNA) where: Base-Base interactions energy: -904.742 where: short stacking energy: -390.646 Base-Backbone interact. energy: -0.935 local terms energy: -427.183975 where: bonds (distance) C4'-P energy: -84.930 bonds (distance) P-C4' energy: -96.827 flat angles C4'-P-C4' energy: -111.645 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: 17.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1169.473749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.473749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.284222 (E_RNA) where: Base-Base interactions energy: -768.834 where: short stacking energy: -301.879 Base-Backbone interact. energy: 1.729 local terms energy: -428.179114 where: bonds (distance) C4'-P energy: -111.663 bonds (distance) P-C4' energy: -93.182 flat angles C4'-P-C4' energy: -102.143 flat angles P-C4'-P energy: -67.622 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 25.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1932.413163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.413163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.362049 (E_RNA) where: Base-Base interactions energy: -1323.387 where: short stacking energy: -535.416 Base-Backbone interact. energy: -1.630 local terms energy: -618.345720 where: bonds (distance) C4'-P energy: -125.667 bonds (distance) P-C4' energy: -108.858 flat angles C4'-P-C4' energy: -142.021 flat angles P-C4'-P energy: -85.946 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1806.527374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.527374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.828517 (E_RNA) where: Base-Base interactions energy: -1213.645 where: short stacking energy: -492.553 Base-Backbone interact. energy: -0.979 local terms energy: -603.204194 where: bonds (distance) C4'-P energy: -110.665 bonds (distance) P-C4' energy: -123.671 flat angles C4'-P-C4' energy: -134.758 flat angles P-C4'-P energy: -89.986 tors. eta vs tors. theta energy: -144.125 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1844.684321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.684321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.425154 (E_RNA) where: Base-Base interactions energy: -1257.179 where: short stacking energy: -483.034 Base-Backbone interact. energy: 0.066 local terms energy: -596.311320 where: bonds (distance) C4'-P energy: -110.310 bonds (distance) P-C4' energy: -122.342 flat angles C4'-P-C4' energy: -126.533 flat angles P-C4'-P energy: -83.050 tors. eta vs tors. theta energy: -154.076 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: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1613.191427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.191427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.447447 (E_RNA) where: Base-Base interactions energy: -1097.444 where: short stacking energy: -432.756 Base-Backbone interact. energy: 1.234 local terms energy: -522.237400 where: bonds (distance) C4'-P energy: -112.726 bonds (distance) P-C4' energy: -111.873 flat angles C4'-P-C4' energy: -109.975 flat angles P-C4'-P energy: -62.209 tors. eta vs tors. theta energy: -125.456 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1614.474227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.474227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.807782 (E_RNA) where: Base-Base interactions energy: -1093.657 where: short stacking energy: -463.414 Base-Backbone interact. energy: 1.458 local terms energy: -530.608503 where: bonds (distance) C4'-P energy: -112.740 bonds (distance) P-C4' energy: -100.778 flat angles C4'-P-C4' energy: -123.459 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -125.999 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: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1471.191850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.191850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.491723 (E_RNA) where: Base-Base interactions energy: -1005.465 where: short stacking energy: -416.119 Base-Backbone interact. energy: -2.915 local terms energy: -480.111118 where: bonds (distance) C4'-P energy: -106.007 bonds (distance) P-C4' energy: -79.213 flat angles C4'-P-C4' energy: -103.945 flat angles P-C4'-P energy: -75.972 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 17.300 (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: 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: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1338.340810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.340810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.622093 (E_RNA) where: Base-Base interactions energy: -911.308 where: short stacking energy: -378.220 Base-Backbone interact. energy: -0.939 local terms energy: -455.375550 where: bonds (distance) C4'-P energy: -83.326 bonds (distance) P-C4' energy: -98.821 flat angles C4'-P-C4' energy: -111.823 flat angles P-C4'-P energy: -77.357 tors. eta vs tors. theta energy: -84.048 Dist. restrs. and SS energy: 29.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1192.586205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.586205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.566586 (E_RNA) where: Base-Base interactions energy: -799.051 where: short stacking energy: -319.653 Base-Backbone interact. energy: 0.898 local terms energy: -414.413903 where: bonds (distance) C4'-P energy: -92.425 bonds (distance) P-C4' energy: -85.189 flat angles C4'-P-C4' energy: -112.456 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -73.086 Dist. restrs. and SS energy: 19.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1924.819046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.819046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.292034 (E_RNA) where: Base-Base interactions energy: -1298.284 where: short stacking energy: -543.335 Base-Backbone interact. energy: -2.321 local terms energy: -635.687094 where: bonds (distance) C4'-P energy: -118.046 bonds (distance) P-C4' energy: -126.124 flat angles C4'-P-C4' energy: -134.918 flat angles P-C4'-P energy: -99.639 tors. eta vs tors. theta energy: -156.960 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1919.868504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.868504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.951786 (E_RNA) where: Base-Base interactions energy: -1298.595 where: short stacking energy: -551.115 Base-Backbone interact. energy: -0.035 local terms energy: -628.321339 where: bonds (distance) C4'-P energy: -112.271 bonds (distance) P-C4' energy: -130.153 flat angles C4'-P-C4' energy: -133.666 flat angles P-C4'-P energy: -83.320 tors. eta vs tors. theta energy: -168.911 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1748.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.265245 (E_RNA) where: Base-Base interactions energy: -1185.429 where: short stacking energy: -472.592 Base-Backbone interact. energy: -2.413 local terms energy: -572.423230 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -117.878 flat angles C4'-P-C4' energy: -120.744 flat angles P-C4'-P energy: -64.541 tors. eta vs tors. theta energy: -145.586 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1687.818282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.818282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.756435 (E_RNA) where: Base-Base interactions energy: -1140.441 where: short stacking energy: -498.520 Base-Backbone interact. energy: -1.479 local terms energy: -557.836704 where: bonds (distance) C4'-P energy: -97.528 bonds (distance) P-C4' energy: -110.742 flat angles C4'-P-C4' energy: -117.772 flat angles P-C4'-P energy: -88.353 tors. eta vs tors. theta energy: -143.442 Dist. restrs. and SS energy: 11.938 (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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1676.820486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.820486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.910312 (E_RNA) where: Base-Base interactions energy: -1129.778 where: short stacking energy: -469.998 Base-Backbone interact. energy: -1.800 local terms energy: -551.332722 where: bonds (distance) C4'-P energy: -104.261 bonds (distance) P-C4' energy: -91.842 flat angles C4'-P-C4' energy: -126.655 flat angles P-C4'-P energy: -83.492 tors. eta vs tors. theta energy: -145.082 Dist. restrs. and SS energy: 6.090 (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: 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1457.798343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.798343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.092023 (E_RNA) where: Base-Base interactions energy: -983.605 where: short stacking energy: -409.011 Base-Backbone interact. energy: -1.260 local terms energy: -490.227014 where: bonds (distance) C4'-P energy: -95.581 bonds (distance) P-C4' energy: -108.859 flat angles C4'-P-C4' energy: -108.877 flat angles P-C4'-P energy: -55.582 tors. eta vs tors. theta energy: -121.328 Dist. restrs. and SS energy: 17.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1364.057811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.057811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.753084 (E_RNA) where: Base-Base interactions energy: -914.712 where: short stacking energy: -360.675 Base-Backbone interact. energy: -1.207 local terms energy: -465.833376 where: bonds (distance) C4'-P energy: -96.263 bonds (distance) P-C4' energy: -109.710 flat angles C4'-P-C4' energy: -97.262 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -97.441 Dist. restrs. and SS energy: 17.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1296.290896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.290896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.909919 (E_RNA) where: Base-Base interactions energy: -895.614 where: short stacking energy: -369.471 Base-Backbone interact. energy: 0.640 local terms energy: -415.935601 where: bonds (distance) C4'-P energy: -92.436 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -52.365 tors. eta vs tors. theta energy: -99.243 Dist. restrs. and SS energy: 14.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -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: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1983.056769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.056769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.868560 (E_RNA) where: Base-Base interactions energy: -1372.112 where: short stacking energy: -561.242 Base-Backbone interact. energy: -0.762 local terms energy: -617.994515 where: bonds (distance) C4'-P energy: -115.063 bonds (distance) P-C4' energy: -121.546 flat angles C4'-P-C4' energy: -126.834 flat angles P-C4'-P energy: -89.767 tors. eta vs tors. theta energy: -164.785 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1891.367461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.367461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.298677 (E_RNA) where: Base-Base interactions energy: -1283.239 where: short stacking energy: -521.227 Base-Backbone interact. energy: -2.381 local terms energy: -616.678486 where: bonds (distance) C4'-P energy: -115.741 bonds (distance) P-C4' energy: -115.290 flat angles C4'-P-C4' energy: -130.415 flat angles P-C4'-P energy: -97.096 tors. eta vs tors. theta energy: -158.136 Dist. restrs. and SS energy: 10.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1763.751797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.751797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.952406 (E_RNA) where: Base-Base interactions energy: -1208.075 where: short stacking energy: -491.890 Base-Backbone interact. energy: -1.365 local terms energy: -566.512400 where: bonds (distance) C4'-P energy: -108.232 bonds (distance) P-C4' energy: -111.399 flat angles C4'-P-C4' energy: -123.392 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -147.520 Dist. restrs. and SS energy: 12.201 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1711.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.236765 (E_RNA) where: Base-Base interactions energy: -1177.295 where: short stacking energy: -494.317 Base-Backbone interact. energy: 0.051 local terms energy: -541.992789 where: bonds (distance) C4'-P energy: -113.854 bonds (distance) P-C4' energy: -114.116 flat angles C4'-P-C4' energy: -104.094 flat angles P-C4'-P energy: -72.895 tors. eta vs tors. theta energy: -137.034 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1678.549755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.549755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.615754 (E_RNA) where: Base-Base interactions energy: -1152.262 where: short stacking energy: -477.199 Base-Backbone interact. energy: -2.391 local terms energy: -528.962379 where: bonds (distance) C4'-P energy: -96.613 bonds (distance) P-C4' energy: -102.043 flat angles C4'-P-C4' energy: -120.866 flat angles P-C4'-P energy: -70.442 tors. eta vs tors. theta energy: -138.999 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: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1606.807331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.807331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.717180 (E_RNA) where: Base-Base interactions energy: -1088.765 where: short stacking energy: -456.479 Base-Backbone interact. energy: -2.148 local terms energy: -527.804988 where: bonds (distance) C4'-P energy: -110.822 bonds (distance) P-C4' energy: -94.649 flat angles C4'-P-C4' energy: -112.895 flat angles P-C4'-P energy: -68.728 tors. eta vs tors. theta energy: -140.711 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1458.159564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.159564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.046738 (E_RNA) where: Base-Base interactions energy: -952.642 where: short stacking energy: -392.890 Base-Backbone interact. energy: 1.740 local terms energy: -532.144654 where: bonds (distance) C4'-P energy: -121.585 bonds (distance) P-C4' energy: -120.767 flat angles C4'-P-C4' energy: -119.799 flat angles P-C4'-P energy: -63.937 tors. eta vs tors. theta energy: -106.056 Dist. restrs. and SS energy: 24.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1395.307585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.307585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.732440 (E_RNA) where: Base-Base interactions energy: -945.562 where: short stacking energy: -404.711 Base-Backbone interact. energy: -0.577 local terms energy: -473.592987 where: bonds (distance) C4'-P energy: -77.386 bonds (distance) P-C4' energy: -98.244 flat angles C4'-P-C4' energy: -121.715 flat angles P-C4'-P energy: -61.456 tors. eta vs tors. theta energy: -114.792 Dist. restrs. and SS energy: 24.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1319.037099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.037099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.289941 (E_RNA) where: Base-Base interactions energy: -877.313 where: short stacking energy: -363.850 Base-Backbone interact. energy: -3.145 local terms energy: -456.832533 where: bonds (distance) C4'-P energy: -87.943 bonds (distance) P-C4' energy: -99.198 flat angles C4'-P-C4' energy: -98.519 flat angles P-C4'-P energy: -65.225 tors. eta vs tors. theta energy: -105.948 Dist. restrs. and SS energy: 18.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2008.471951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.471951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.756856 (E_RNA) where: Base-Base interactions energy: -1362.973 where: short stacking energy: -595.812 Base-Backbone interact. energy: 1.321 local terms energy: -656.104237 where: bonds (distance) C4'-P energy: -126.376 bonds (distance) P-C4' energy: -122.105 flat angles C4'-P-C4' energy: -138.315 flat angles P-C4'-P energy: -88.936 tors. eta vs tors. theta energy: -180.372 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1858.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.149247 (E_RNA) where: Base-Base interactions energy: -1296.629 where: short stacking energy: -522.516 Base-Backbone interact. energy: -3.012 local terms energy: -565.507599 where: bonds (distance) C4'-P energy: -108.201 bonds (distance) P-C4' energy: -118.942 flat angles C4'-P-C4' energy: -129.299 flat angles P-C4'-P energy: -60.594 tors. eta vs tors. theta energy: -148.472 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1796.899159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.899159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.946411 (E_RNA) where: Base-Base interactions energy: -1210.443 where: short stacking energy: -511.728 Base-Backbone interact. energy: -4.622 local terms energy: -590.881484 where: bonds (distance) C4'-P energy: -97.978 bonds (distance) P-C4' energy: -114.348 flat angles C4'-P-C4' energy: -131.356 flat angles P-C4'-P energy: -91.170 tors. eta vs tors. theta energy: -156.030 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1693.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.337584 (E_RNA) where: Base-Base interactions energy: -1138.987 where: short stacking energy: -473.511 Base-Backbone interact. energy: 0.660 local terms energy: -565.011162 where: bonds (distance) C4'-P energy: -110.015 bonds (distance) P-C4' energy: -118.654 flat angles C4'-P-C4' energy: -116.618 flat angles P-C4'-P energy: -74.339 tors. eta vs tors. theta energy: -145.385 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1679.971539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.971539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.409753 (E_RNA) where: Base-Base interactions energy: -1146.668 where: short stacking energy: -479.740 Base-Backbone interact. energy: -1.217 local terms energy: -538.525177 where: bonds (distance) C4'-P energy: -120.310 bonds (distance) P-C4' energy: -101.381 flat angles C4'-P-C4' energy: -114.480 flat angles P-C4'-P energy: -55.252 tors. eta vs tors. theta energy: -147.101 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1624.358002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.358002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.250201 (E_RNA) where: Base-Base interactions energy: -1127.137 where: short stacking energy: -477.438 Base-Backbone interact. energy: -3.583 local terms energy: -497.530613 where: bonds (distance) C4'-P energy: -94.364 bonds (distance) P-C4' energy: -93.405 flat angles C4'-P-C4' energy: -103.560 flat angles P-C4'-P energy: -64.759 tors. eta vs tors. theta energy: -141.442 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: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1387.327295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.327295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.459522 (E_RNA) where: Base-Base interactions energy: -932.970 where: short stacking energy: -395.726 Base-Backbone interact. energy: 1.320 local terms energy: -477.808563 where: bonds (distance) C4'-P energy: -104.446 bonds (distance) P-C4' energy: -95.930 flat angles C4'-P-C4' energy: -120.275 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -92.817 Dist. restrs. and SS energy: 22.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1331.452003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.452003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.783523 (E_RNA) where: Base-Base interactions energy: -905.140 where: short stacking energy: -365.264 Base-Backbone interact. energy: -1.331 local terms energy: -450.311972 where: bonds (distance) C4'-P energy: -80.538 bonds (distance) P-C4' energy: -105.435 flat angles C4'-P-C4' energy: -103.993 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -105.850 Dist. restrs. and SS energy: 25.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1279.598048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.598048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.956958 (E_RNA) where: Base-Base interactions energy: -866.666 where: short stacking energy: -342.692 Base-Backbone interact. energy: -2.133 local terms energy: -432.158597 where: bonds (distance) C4'-P energy: -97.350 bonds (distance) P-C4' energy: -91.671 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -54.770 tors. eta vs tors. theta energy: -90.172 Dist. restrs. and SS energy: 21.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2051.262483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.262483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.154192 (E_RNA) where: Base-Base interactions energy: -1428.662 where: short stacking energy: -586.981 Base-Backbone interact. energy: -1.748 local terms energy: -627.744314 where: bonds (distance) C4'-P energy: -114.920 bonds (distance) P-C4' energy: -115.988 flat angles C4'-P-C4' energy: -136.417 flat angles P-C4'-P energy: -90.660 tors. eta vs tors. theta energy: -169.759 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: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1876.712126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.712126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.252644 (E_RNA) where: Base-Base interactions energy: -1308.486 where: short stacking energy: -541.984 Base-Backbone interact. energy: -1.963 local terms energy: -575.803337 where: bonds (distance) C4'-P energy: -110.155 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -117.622 flat angles P-C4'-P energy: -72.819 tors. eta vs tors. theta energy: -157.585 Dist. restrs. and SS energy: 9.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1800.126267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.126267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.900413 (E_RNA) where: Base-Base interactions energy: -1233.293 where: short stacking energy: -491.578 Base-Backbone interact. energy: -2.219 local terms energy: -574.388010 where: bonds (distance) C4'-P energy: -116.252 bonds (distance) P-C4' energy: -109.158 flat angles C4'-P-C4' energy: -126.898 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -149.587 Dist. restrs. and SS energy: 9.774 (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: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1708.731405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.731405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.633584 (E_RNA) where: Base-Base interactions energy: -1169.174 where: short stacking energy: -486.624 Base-Backbone interact. energy: -1.603 local terms energy: -542.856108 where: bonds (distance) C4'-P energy: -115.042 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -121.450 flat angles P-C4'-P energy: -67.616 tors. eta vs tors. theta energy: -133.112 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1687.245982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.245982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.019067 (E_RNA) where: Base-Base interactions energy: -1124.599 where: short stacking energy: -486.504 Base-Backbone interact. energy: -2.080 local terms energy: -571.340574 where: bonds (distance) C4'-P energy: -111.509 bonds (distance) P-C4' energy: -112.884 flat angles C4'-P-C4' energy: -119.456 flat angles P-C4'-P energy: -78.075 tors. eta vs tors. theta energy: -149.416 Dist. restrs. and SS energy: 10.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1573.543421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.543421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.887041 (E_RNA) where: Base-Base interactions energy: -1059.741 where: short stacking energy: -437.296 Base-Backbone interact. energy: -0.246 local terms energy: -526.900085 where: bonds (distance) C4'-P energy: -121.258 bonds (distance) P-C4' energy: -86.932 flat angles C4'-P-C4' energy: -115.071 flat angles P-C4'-P energy: -78.448 tors. eta vs tors. theta energy: -125.190 Dist. restrs. and SS energy: 13.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1407.711326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.711326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.287675 (E_RNA) where: Base-Base interactions energy: -941.880 where: short stacking energy: -403.418 Base-Backbone interact. energy: 0.652 local terms energy: -491.059836 where: bonds (distance) C4'-P energy: -100.832 bonds (distance) P-C4' energy: -103.392 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -61.704 tors. eta vs tors. theta energy: -114.758 Dist. restrs. and SS energy: 24.576 (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: 15 Temperature: 1.300000 Total energy: -1376.351080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.351080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.681791 (E_RNA) where: Base-Base interactions energy: -926.700 where: short stacking energy: -378.168 Base-Backbone interact. energy: -0.969 local terms energy: -465.012564 where: bonds (distance) C4'-P energy: -83.696 bonds (distance) P-C4' energy: -99.214 flat angles C4'-P-C4' energy: -108.321 flat angles P-C4'-P energy: -73.338 tors. eta vs tors. theta energy: -100.443 Dist. restrs. and SS energy: 16.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1263.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.830606 (E_RNA) where: Base-Base interactions energy: -847.245 where: short stacking energy: -365.741 Base-Backbone interact. energy: -1.354 local terms energy: -441.231709 where: bonds (distance) C4'-P energy: -97.951 bonds (distance) P-C4' energy: -85.515 flat angles C4'-P-C4' energy: -97.685 flat angles P-C4'-P energy: -65.518 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: 25.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2106.788888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.788888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.014125 (E_RNA) where: Base-Base interactions energy: -1456.754 where: short stacking energy: -601.456 Base-Backbone interact. energy: -2.096 local terms energy: -657.164316 where: bonds (distance) C4'-P energy: -110.082 bonds (distance) P-C4' energy: -128.660 flat angles C4'-P-C4' energy: -145.013 flat angles P-C4'-P energy: -94.731 tors. eta vs tors. theta energy: -178.678 Dist. restrs. and SS energy: 9.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1980.041038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.041038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.428585 (E_RNA) where: Base-Base interactions energy: -1378.901 where: short stacking energy: -549.046 Base-Backbone interact. energy: -4.396 local terms energy: -602.131758 where: bonds (distance) C4'-P energy: -111.098 bonds (distance) P-C4' energy: -126.701 flat angles C4'-P-C4' energy: -119.361 flat angles P-C4'-P energy: -83.730 tors. eta vs tors. theta energy: -161.242 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1895.076402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.076402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.536926 (E_RNA) where: Base-Base interactions energy: -1310.303 where: short stacking energy: -541.916 Base-Backbone interact. energy: -0.815 local terms energy: -591.418672 where: bonds (distance) C4'-P energy: -106.384 bonds (distance) P-C4' energy: -110.116 flat angles C4'-P-C4' energy: -138.853 flat angles P-C4'-P energy: -70.503 tors. eta vs tors. theta energy: -165.562 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1871.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.671610 (E_RNA) where: Base-Base interactions energy: -1252.221 where: short stacking energy: -540.529 Base-Backbone interact. energy: -3.176 local terms energy: -624.275013 where: bonds (distance) C4'-P energy: -111.815 bonds (distance) P-C4' energy: -124.473 flat angles C4'-P-C4' energy: -147.969 flat angles P-C4'-P energy: -76.171 tors. eta vs tors. theta energy: -163.847 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1750.112350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.112350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.796039 (E_RNA) where: Base-Base interactions energy: -1215.885 where: short stacking energy: -480.380 Base-Backbone interact. energy: -1.225 local terms energy: -548.686434 where: bonds (distance) C4'-P energy: -101.277 bonds (distance) P-C4' energy: -107.769 flat angles C4'-P-C4' energy: -120.048 flat angles P-C4'-P energy: -81.468 tors. eta vs tors. theta energy: -138.124 Dist. restrs. and SS energy: 15.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1667.320412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.320412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.396611 (E_RNA) where: Base-Base interactions energy: -1115.098 where: short stacking energy: -458.708 Base-Backbone interact. energy: -1.447 local terms energy: -561.851318 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -113.032 flat angles C4'-P-C4' energy: -127.605 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -140.323 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1531.379283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.379283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.071786 (E_RNA) where: Base-Base interactions energy: -1054.635 where: short stacking energy: -423.153 Base-Backbone interact. energy: -1.126 local terms energy: -485.310941 where: bonds (distance) C4'-P energy: -103.335 bonds (distance) P-C4' energy: -97.466 flat angles C4'-P-C4' energy: -98.952 flat angles P-C4'-P energy: -66.107 tors. eta vs tors. theta energy: -119.452 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1441.824710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.824710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.172588 (E_RNA) where: Base-Base interactions energy: -966.466 where: short stacking energy: -383.759 Base-Backbone interact. energy: -2.053 local terms energy: -493.653596 where: bonds (distance) C4'-P energy: -107.202 bonds (distance) P-C4' energy: -107.562 flat angles C4'-P-C4' energy: -101.312 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -117.479 Dist. restrs. and SS energy: 20.348 (S_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: -1416.715717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.715717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.560310 (E_RNA) where: Base-Base interactions energy: -930.664 where: short stacking energy: -389.374 Base-Backbone interact. energy: -2.523 local terms energy: -502.374021 where: bonds (distance) C4'-P energy: -108.474 bonds (distance) P-C4' energy: -105.247 flat angles C4'-P-C4' energy: -109.228 flat angles P-C4'-P energy: -74.216 tors. eta vs tors. theta energy: -105.209 Dist. restrs. and SS energy: 18.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1355.524694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.524694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.265692 (E_RNA) where: Base-Base interactions energy: -937.414 where: short stacking energy: -379.413 Base-Backbone interact. energy: 0.771 local terms energy: -436.622014 where: bonds (distance) C4'-P energy: -94.314 bonds (distance) P-C4' energy: -87.349 flat angles C4'-P-C4' energy: -94.682 flat angles P-C4'-P energy: -55.247 tors. eta vs tors. theta energy: -105.029 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2085.101299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.101299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.152178 (E_RNA) where: Base-Base interactions energy: -1418.782 where: short stacking energy: -585.722 Base-Backbone interact. energy: -3.790 local terms energy: -668.580467 where: bonds (distance) C4'-P energy: -119.048 bonds (distance) P-C4' energy: -128.142 flat angles C4'-P-C4' energy: -131.488 flat angles P-C4'-P energy: -110.206 tors. eta vs tors. theta energy: -179.698 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1975.909649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.909649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.900910 (E_RNA) where: Base-Base interactions energy: -1383.476 where: short stacking energy: -536.668 Base-Backbone interact. energy: 1.694 local terms energy: -605.119305 where: bonds (distance) C4'-P energy: -118.096 bonds (distance) P-C4' energy: -113.368 flat angles C4'-P-C4' energy: -123.181 flat angles P-C4'-P energy: -92.707 tors. eta vs tors. theta energy: -157.768 Dist. restrs. and SS energy: 10.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1854.588241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.588241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.969347 (E_RNA) where: Base-Base interactions energy: -1265.167 where: short stacking energy: -532.867 Base-Backbone interact. energy: -1.779 local terms energy: -596.023328 where: bonds (distance) C4'-P energy: -112.467 bonds (distance) P-C4' energy: -120.899 flat angles C4'-P-C4' energy: -112.016 flat angles P-C4'-P energy: -92.219 tors. eta vs tors. theta energy: -158.423 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1864.799789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.799789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.282713 (E_RNA) where: Base-Base interactions energy: -1283.462 where: short stacking energy: -515.382 Base-Backbone interact. energy: -0.380 local terms energy: -592.440528 where: bonds (distance) C4'-P energy: -113.365 bonds (distance) P-C4' energy: -118.425 flat angles C4'-P-C4' energy: -123.157 flat angles P-C4'-P energy: -76.624 tors. eta vs tors. theta energy: -160.869 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1752.182737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.182737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.746233 (E_RNA) where: Base-Base interactions energy: -1187.732 where: short stacking energy: -476.371 Base-Backbone interact. energy: -2.604 local terms energy: -566.411001 where: bonds (distance) C4'-P energy: -101.839 bonds (distance) P-C4' energy: -116.198 flat angles C4'-P-C4' energy: -123.394 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -145.797 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1658.696180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.696180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.341837 (E_RNA) where: Base-Base interactions energy: -1118.472 where: short stacking energy: -462.418 Base-Backbone interact. energy: 3.583 local terms energy: -553.452985 where: bonds (distance) C4'-P energy: -109.881 bonds (distance) P-C4' energy: -113.443 flat angles C4'-P-C4' energy: -111.071 flat angles P-C4'-P energy: -83.026 tors. eta vs tors. theta energy: -136.032 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1604.720408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.720408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.057989 (E_RNA) where: Base-Base interactions energy: -1068.016 where: short stacking energy: -459.029 Base-Backbone interact. energy: -0.979 local terms energy: -551.062465 where: bonds (distance) C4'-P energy: -122.694 bonds (distance) P-C4' energy: -106.433 flat angles C4'-P-C4' energy: -124.369 flat angles P-C4'-P energy: -60.489 tors. eta vs tors. theta energy: -137.078 Dist. restrs. and SS energy: 15.338 (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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1476.996865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.996865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.462511 (E_RNA) where: Base-Base interactions energy: -989.196 where: short stacking energy: -403.448 Base-Backbone interact. energy: -2.607 local terms energy: -512.658928 where: bonds (distance) C4'-P energy: -104.698 bonds (distance) P-C4' energy: -98.916 flat angles C4'-P-C4' energy: -115.141 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -111.957 Dist. restrs. and SS energy: 27.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1408.024583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.024583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.721557 (E_RNA) where: Base-Base interactions energy: -942.028 where: short stacking energy: -379.601 Base-Backbone interact. energy: -3.193 local terms energy: -470.500345 where: bonds (distance) C4'-P energy: -97.362 bonds (distance) P-C4' energy: -106.524 flat angles C4'-P-C4' energy: -100.179 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -103.783 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1360.854825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.854825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.195848 (E_RNA) where: Base-Base interactions energy: -918.764 where: short stacking energy: -360.448 Base-Backbone interact. energy: -0.824 local terms energy: -456.606991 where: bonds (distance) C4'-P energy: -97.326 bonds (distance) P-C4' energy: -88.563 flat angles C4'-P-C4' energy: -108.702 flat angles P-C4'-P energy: -66.130 tors. eta vs tors. theta energy: -95.886 Dist. restrs. and SS energy: 15.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2089.342786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.342786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.199692 (E_RNA) where: Base-Base interactions energy: -1448.419 where: short stacking energy: -587.438 Base-Backbone interact. energy: -0.961 local terms energy: -645.820277 where: bonds (distance) C4'-P energy: -112.478 bonds (distance) P-C4' energy: -124.896 flat angles C4'-P-C4' energy: -137.616 flat angles P-C4'-P energy: -86.051 tors. eta vs tors. theta energy: -184.779 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1945.367085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.367085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.142487 (E_RNA) where: Base-Base interactions energy: -1325.367 where: short stacking energy: -545.455 Base-Backbone interact. energy: -0.281 local terms energy: -628.494223 where: bonds (distance) C4'-P energy: -119.732 bonds (distance) P-C4' energy: -123.483 flat angles C4'-P-C4' energy: -126.463 flat angles P-C4'-P energy: -95.535 tors. eta vs tors. theta energy: -163.281 Dist. restrs. and SS energy: 8.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1893.646790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.646790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.321433 (E_RNA) where: Base-Base interactions energy: -1293.973 where: short stacking energy: -553.877 Base-Backbone interact. energy: -1.214 local terms energy: -613.134339 where: bonds (distance) C4'-P energy: -103.527 bonds (distance) P-C4' energy: -119.422 flat angles C4'-P-C4' energy: -119.471 flat angles P-C4'-P energy: -96.784 tors. eta vs tors. theta energy: -173.931 Dist. restrs. and SS energy: 14.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1824.419988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.419988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.027506 (E_RNA) where: Base-Base interactions energy: -1243.218 where: short stacking energy: -516.768 Base-Backbone interact. energy: -2.768 local terms energy: -587.041822 where: bonds (distance) C4'-P energy: -102.709 bonds (distance) P-C4' energy: -119.963 flat angles C4'-P-C4' energy: -126.895 flat angles P-C4'-P energy: -87.732 tors. eta vs tors. theta energy: -149.744 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1730.557563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.557563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.590128 (E_RNA) where: Base-Base interactions energy: -1191.869 where: short stacking energy: -509.203 Base-Backbone interact. energy: -2.019 local terms energy: -543.702449 where: bonds (distance) C4'-P energy: -98.696 bonds (distance) P-C4' energy: -101.903 flat angles C4'-P-C4' energy: -121.289 flat angles P-C4'-P energy: -71.349 tors. eta vs tors. theta energy: -150.465 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1680.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.541847 (E_RNA) where: Base-Base interactions energy: -1151.583 where: short stacking energy: -454.123 Base-Backbone interact. energy: -1.112 local terms energy: -535.846671 where: bonds (distance) C4'-P energy: -117.365 bonds (distance) P-C4' energy: -103.813 flat angles C4'-P-C4' energy: -107.649 flat angles P-C4'-P energy: -83.848 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1593.573147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.573147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.602447 (E_RNA) where: Base-Base interactions energy: -1060.100 where: short stacking energy: -470.845 Base-Backbone interact. energy: -3.316 local terms energy: -546.186628 where: bonds (distance) C4'-P energy: -96.108 bonds (distance) P-C4' energy: -104.058 flat angles C4'-P-C4' energy: -129.229 flat angles P-C4'-P energy: -76.966 tors. eta vs tors. theta energy: -139.825 Dist. restrs. and SS energy: 16.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1473.760561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.760561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.553810 (E_RNA) where: Base-Base interactions energy: -1000.765 where: short stacking energy: -411.318 Base-Backbone interact. energy: -2.121 local terms energy: -504.668571 where: bonds (distance) C4'-P energy: -92.016 bonds (distance) P-C4' energy: -102.838 flat angles C4'-P-C4' energy: -114.131 flat angles P-C4'-P energy: -66.131 tors. eta vs tors. theta energy: -129.553 Dist. restrs. and SS energy: 33.793 (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: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1455.380237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.380237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.545332 (E_RNA) where: Base-Base interactions energy: -1011.993 where: short stacking energy: -409.263 Base-Backbone interact. energy: 0.734 local terms energy: -456.285668 where: bonds (distance) C4'-P energy: -90.580 bonds (distance) P-C4' energy: -83.670 flat angles C4'-P-C4' energy: -101.420 flat angles P-C4'-P energy: -66.606 tors. eta vs tors. theta energy: -114.009 Dist. restrs. and SS energy: 12.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1319.695710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.695710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.122493 (E_RNA) where: Base-Base interactions energy: -888.203 where: short stacking energy: -370.631 Base-Backbone interact. energy: 0.810 local terms energy: -450.729637 where: bonds (distance) C4'-P energy: -94.192 bonds (distance) P-C4' energy: -105.998 flat angles C4'-P-C4' energy: -107.480 flat angles P-C4'-P energy: -48.220 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: 18.427 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2102.733310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.733310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.132150 (E_RNA) where: Base-Base interactions energy: -1439.846 where: short stacking energy: -603.328 Base-Backbone interact. energy: -0.725 local terms energy: -669.561265 where: bonds (distance) C4'-P energy: -129.432 bonds (distance) P-C4' energy: -119.372 flat angles C4'-P-C4' energy: -137.446 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -186.291 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1980.937002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.937002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.251490 (E_RNA) where: Base-Base interactions energy: -1347.118 where: short stacking energy: -533.661 Base-Backbone interact. energy: -1.272 local terms energy: -641.861709 where: bonds (distance) C4'-P energy: -117.508 bonds (distance) P-C4' energy: -137.433 flat angles C4'-P-C4' energy: -140.158 flat angles P-C4'-P energy: -81.494 tors. eta vs tors. theta energy: -165.268 Dist. restrs. and SS energy: 9.314 (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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1910.024673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.024673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.262707 (E_RNA) where: Base-Base interactions energy: -1331.423 where: short stacking energy: -559.218 Base-Backbone interact. energy: -1.606 local terms energy: -589.234248 where: bonds (distance) C4'-P energy: -111.664 bonds (distance) P-C4' energy: -99.082 flat angles C4'-P-C4' energy: -130.958 flat angles P-C4'-P energy: -75.174 tors. eta vs tors. theta energy: -172.356 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1809.053173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.053173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.284429 (E_RNA) where: Base-Base interactions energy: -1215.624 where: short stacking energy: -498.157 Base-Backbone interact. energy: -1.412 local terms energy: -599.249282 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -113.826 flat angles C4'-P-C4' energy: -121.844 flat angles P-C4'-P energy: -86.556 tors. eta vs tors. theta energy: -159.377 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1724.341072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.341072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.910643 (E_RNA) where: Base-Base interactions energy: -1172.792 where: short stacking energy: -496.307 Base-Backbone interact. energy: -2.890 local terms energy: -555.228682 where: bonds (distance) C4'-P energy: -112.058 bonds (distance) P-C4' energy: -103.103 flat angles C4'-P-C4' energy: -114.824 flat angles P-C4'-P energy: -75.827 tors. eta vs tors. theta energy: -149.417 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: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1727.338116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.338116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.327648 (E_RNA) where: Base-Base interactions energy: -1167.397 where: short stacking energy: -484.177 Base-Backbone interact. energy: -1.095 local terms energy: -573.835715 where: bonds (distance) C4'-P energy: -102.550 bonds (distance) P-C4' energy: -129.160 flat angles C4'-P-C4' energy: -118.758 flat angles P-C4'-P energy: -78.556 tors. eta vs tors. theta energy: -144.812 Dist. restrs. and SS energy: 14.990 (S_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: 19 Temperature: 1.200000 Total energy: -1575.066311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.066311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.104921 (E_RNA) where: Base-Base interactions energy: -1070.184 where: short stacking energy: -459.135 Base-Backbone interact. energy: -0.395 local terms energy: -518.526405 where: bonds (distance) C4'-P energy: -104.352 bonds (distance) P-C4' energy: -102.221 flat angles C4'-P-C4' energy: -120.781 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -120.019 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1481.018775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.018775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.165357 (E_RNA) where: Base-Base interactions energy: -1006.473 where: short stacking energy: -438.711 Base-Backbone interact. energy: -1.091 local terms energy: -500.601309 where: bonds (distance) C4'-P energy: -90.918 bonds (distance) P-C4' energy: -108.611 flat angles C4'-P-C4' energy: -98.946 flat angles P-C4'-P energy: -78.092 tors. eta vs tors. theta energy: -124.034 Dist. restrs. and SS energy: 27.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1468.861478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.861478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.371136 (E_RNA) where: Base-Base interactions energy: -1018.381 where: short stacking energy: -440.505 Base-Backbone interact. energy: 3.171 local terms energy: -466.161553 where: bonds (distance) C4'-P energy: -87.393 bonds (distance) P-C4' energy: -94.449 flat angles C4'-P-C4' energy: -107.415 flat angles P-C4'-P energy: -60.746 tors. eta vs tors. theta energy: -116.159 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1328.944528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.944528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.632906 (E_RNA) where: Base-Base interactions energy: -891.860 where: short stacking energy: -371.655 Base-Backbone interact. energy: -4.054 local terms energy: -454.718153 where: bonds (distance) C4'-P energy: -92.221 bonds (distance) P-C4' energy: -91.829 flat angles C4'-P-C4' energy: -102.194 flat angles P-C4'-P energy: -56.895 tors. eta vs tors. theta energy: -111.578 Dist. restrs. and SS energy: 21.688 (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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2106.025851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.025851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.221916 (E_RNA) where: Base-Base interactions energy: -1457.403 where: short stacking energy: -607.467 Base-Backbone interact. energy: -0.369 local terms energy: -651.450042 where: bonds (distance) C4'-P energy: -122.201 bonds (distance) P-C4' energy: -119.472 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -93.860 tors. eta vs tors. theta energy: -186.767 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1931.888474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.888474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.414920 (E_RNA) where: Base-Base interactions energy: -1320.073 where: short stacking energy: -542.602 Base-Backbone interact. energy: 0.636 local terms energy: -621.977818 where: bonds (distance) C4'-P energy: -117.162 bonds (distance) P-C4' energy: -117.720 flat angles C4'-P-C4' energy: -141.287 flat angles P-C4'-P energy: -80.777 tors. eta vs tors. theta energy: -165.032 Dist. restrs. and SS energy: 9.526 (S_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: 20 Temperature: 1.000000 Total energy: -1904.628233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.628233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.942909 (E_RNA) where: Base-Base interactions energy: -1283.475 where: short stacking energy: -551.980 Base-Backbone interact. energy: -0.471 local terms energy: -637.997006 where: bonds (distance) C4'-P energy: -128.877 bonds (distance) P-C4' energy: -107.208 flat angles C4'-P-C4' energy: -137.340 flat angles P-C4'-P energy: -94.244 tors. eta vs tors. theta energy: -170.328 Dist. restrs. and SS energy: 17.315 (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: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1791.486613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.486613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.409582 (E_RNA) where: Base-Base interactions energy: -1222.331 where: short stacking energy: -503.541 Base-Backbone interact. energy: -1.700 local terms energy: -575.378834 where: bonds (distance) C4'-P energy: -108.603 bonds (distance) P-C4' energy: -128.154 flat angles C4'-P-C4' energy: -124.352 flat angles P-C4'-P energy: -63.408 tors. eta vs tors. theta energy: -150.862 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1721.243614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.243614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.993042 (E_RNA) where: Base-Base interactions energy: -1178.436 where: short stacking energy: -481.389 Base-Backbone interact. energy: 1.112 local terms energy: -548.669176 where: bonds (distance) C4'-P energy: -101.932 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -115.290 flat angles P-C4'-P energy: -86.839 tors. eta vs tors. theta energy: -137.124 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1739.688844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.688844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.056236 (E_RNA) where: Base-Base interactions energy: -1176.239 where: short stacking energy: -480.438 Base-Backbone interact. energy: -0.042 local terms energy: -569.775188 where: bonds (distance) C4'-P energy: -104.437 bonds (distance) P-C4' energy: -105.428 flat angles C4'-P-C4' energy: -127.950 flat angles P-C4'-P energy: -86.299 tors. eta vs tors. theta energy: -145.661 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1588.250174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.855954 (E_RNA) where: Base-Base interactions energy: -1074.924 where: short stacking energy: -450.538 Base-Backbone interact. energy: 2.772 local terms energy: -521.703628 where: bonds (distance) C4'-P energy: -102.287 bonds (distance) P-C4' energy: -96.683 flat angles C4'-P-C4' energy: -121.744 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -133.917 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1512.366900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.366900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.813743 (E_RNA) where: Base-Base interactions energy: -1033.287 where: short stacking energy: -413.056 Base-Backbone interact. energy: -1.364 local terms energy: -488.162250 where: bonds (distance) C4'-P energy: -98.112 bonds (distance) P-C4' energy: -79.985 flat angles C4'-P-C4' energy: -110.139 flat angles P-C4'-P energy: -83.143 tors. eta vs tors. theta energy: -116.783 Dist. restrs. and SS energy: 10.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1482.136596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.136596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.174402 (E_RNA) where: Base-Base interactions energy: -998.271 where: short stacking energy: -392.137 Base-Backbone interact. energy: -0.103 local terms energy: -492.800527 where: bonds (distance) C4'-P energy: -101.769 bonds (distance) P-C4' energy: -112.343 flat angles C4'-P-C4' energy: -93.382 flat angles P-C4'-P energy: -70.252 tors. eta vs tors. theta energy: -115.055 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1311.097231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.097231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.271715 (E_RNA) where: Base-Base interactions energy: -852.107 where: short stacking energy: -372.734 Base-Backbone interact. energy: 2.385 local terms energy: -482.550247 where: bonds (distance) C4'-P energy: -113.828 bonds (distance) P-C4' energy: -116.642 flat angles C4'-P-C4' energy: -96.064 flat angles P-C4'-P energy: -57.418 tors. eta vs tors. theta energy: -98.598 Dist. restrs. and SS energy: 21.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2148.149454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.149454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.740262 (E_RNA) where: Base-Base interactions energy: -1497.228 where: short stacking energy: -607.494 Base-Backbone interact. energy: -3.103 local terms energy: -651.409018 where: bonds (distance) C4'-P energy: -123.994 bonds (distance) P-C4' energy: -118.753 flat angles C4'-P-C4' energy: -140.352 flat angles P-C4'-P energy: -80.716 tors. eta vs tors. theta energy: -187.593 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1970.656612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.656612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.376547 (E_RNA) where: Base-Base interactions energy: -1342.769 where: short stacking energy: -528.178 Base-Backbone interact. energy: -3.223 local terms energy: -631.384447 where: bonds (distance) C4'-P energy: -118.454 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -135.936 flat angles P-C4'-P energy: -79.970 tors. eta vs tors. theta energy: -167.241 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1924.084981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.084981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.506714 (E_RNA) where: Base-Base interactions energy: -1309.247 where: short stacking energy: -568.110 Base-Backbone interact. energy: -2.360 local terms energy: -622.900615 where: bonds (distance) C4'-P energy: -105.061 bonds (distance) P-C4' energy: -129.044 flat angles C4'-P-C4' energy: -127.769 flat angles P-C4'-P energy: -88.253 tors. eta vs tors. theta energy: -172.773 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1821.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.443160 (E_RNA) where: Base-Base interactions energy: -1224.311 where: short stacking energy: -500.652 Base-Backbone interact. energy: -1.413 local terms energy: -604.719372 where: bonds (distance) C4'-P energy: -110.802 bonds (distance) P-C4' energy: -117.223 flat angles C4'-P-C4' energy: -127.923 flat angles P-C4'-P energy: -87.613 tors. eta vs tors. theta energy: -161.158 Dist. restrs. and SS energy: 9.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1735.683513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.683513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.726779 (E_RNA) where: Base-Base interactions energy: -1180.536 where: short stacking energy: -493.761 Base-Backbone interact. energy: -0.217 local terms energy: -562.973436 where: bonds (distance) C4'-P energy: -96.485 bonds (distance) P-C4' energy: -118.253 flat angles C4'-P-C4' energy: -122.713 flat angles P-C4'-P energy: -75.638 tors. eta vs tors. theta energy: -149.884 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1742.664547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.664547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.923175 (E_RNA) where: Base-Base interactions energy: -1193.703 where: short stacking energy: -493.655 Base-Backbone interact. energy: 5.109 local terms energy: -558.329389 where: bonds (distance) C4'-P energy: -99.689 bonds (distance) P-C4' energy: -106.740 flat angles C4'-P-C4' energy: -116.240 flat angles P-C4'-P energy: -82.992 tors. eta vs tors. theta energy: -152.668 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1604.125785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.125785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.051879 (E_RNA) where: Base-Base interactions energy: -1089.591 where: short stacking energy: -438.486 Base-Backbone interact. energy: -1.395 local terms energy: -522.065629 where: bonds (distance) C4'-P energy: -114.118 bonds (distance) P-C4' energy: -103.397 flat angles C4'-P-C4' energy: -116.586 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -126.403 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1605.620214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.620214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.047624 (E_RNA) where: Base-Base interactions energy: -1076.602 where: short stacking energy: -454.597 Base-Backbone interact. energy: 1.578 local terms energy: -542.023076 where: bonds (distance) C4'-P energy: -94.033 bonds (distance) P-C4' energy: -125.355 flat angles C4'-P-C4' energy: -112.993 flat angles P-C4'-P energy: -77.649 tors. eta vs tors. theta energy: -131.993 Dist. restrs. and SS energy: 11.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1476.830063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.830063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.156838 (E_RNA) where: Base-Base interactions energy: -999.997 where: short stacking energy: -431.036 Base-Backbone interact. energy: 4.289 local terms energy: -495.449525 where: bonds (distance) C4'-P energy: -79.920 bonds (distance) P-C4' energy: -108.412 flat angles C4'-P-C4' energy: -101.621 flat angles P-C4'-P energy: -69.999 tors. eta vs tors. theta energy: -135.497 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1332.128741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.128741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.990231 (E_RNA) where: Base-Base interactions energy: -932.422 where: short stacking energy: -378.418 Base-Backbone interact. energy: -3.005 local terms energy: -422.563097 where: bonds (distance) C4'-P energy: -84.307 bonds (distance) P-C4' energy: -87.308 flat angles C4'-P-C4' energy: -98.025 flat angles P-C4'-P energy: -52.258 tors. eta vs tors. theta energy: -100.666 Dist. restrs. and SS energy: 25.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2123.607398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.607398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.532849 (E_RNA) where: Base-Base interactions energy: -1465.582 where: short stacking energy: -586.833 Base-Backbone interact. energy: -4.336 local terms energy: -657.615416 where: bonds (distance) C4'-P energy: -125.957 bonds (distance) P-C4' energy: -118.380 flat angles C4'-P-C4' energy: -143.640 flat angles P-C4'-P energy: -90.692 tors. eta vs tors. theta energy: -178.947 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2000.150384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.150384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.600193 (E_RNA) where: Base-Base interactions energy: -1378.982 where: short stacking energy: -555.744 Base-Backbone interact. energy: -1.342 local terms energy: -632.276213 where: bonds (distance) C4'-P energy: -107.796 bonds (distance) P-C4' energy: -121.213 flat angles C4'-P-C4' energy: -140.733 flat angles P-C4'-P energy: -81.764 tors. eta vs tors. theta energy: -180.770 Dist. restrs. and SS energy: 12.450 (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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1907.232302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.232302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.338938 (E_RNA) where: Base-Base interactions energy: -1293.426 where: short stacking energy: -548.397 Base-Backbone interact. energy: -0.913 local terms energy: -620.999771 where: bonds (distance) C4'-P energy: -119.187 bonds (distance) P-C4' energy: -113.966 flat angles C4'-P-C4' energy: -124.327 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -173.689 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1811.719917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.719917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.296171 (E_RNA) where: Base-Base interactions energy: -1243.950 where: short stacking energy: -528.578 Base-Backbone interact. energy: -1.560 local terms energy: -578.786104 where: bonds (distance) C4'-P energy: -117.355 bonds (distance) P-C4' energy: -103.860 flat angles C4'-P-C4' energy: -117.378 flat angles P-C4'-P energy: -73.164 tors. eta vs tors. theta energy: -167.028 Dist. restrs. and SS energy: 12.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1857.146667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.146667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.102605 (E_RNA) where: Base-Base interactions energy: -1288.617 where: short stacking energy: -536.486 Base-Backbone interact. energy: -2.131 local terms energy: -570.354342 where: bonds (distance) C4'-P energy: -106.083 bonds (distance) P-C4' energy: -107.464 flat angles C4'-P-C4' energy: -114.006 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -165.042 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: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1711.514753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.514753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.429120 (E_RNA) where: Base-Base interactions energy: -1165.129 where: short stacking energy: -505.171 Base-Backbone interact. energy: -3.600 local terms energy: -553.700367 where: bonds (distance) C4'-P energy: -109.561 bonds (distance) P-C4' energy: -111.282 flat angles C4'-P-C4' energy: -115.681 flat angles P-C4'-P energy: -63.814 tors. eta vs tors. theta energy: -153.363 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1661.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.612804 (E_RNA) where: Base-Base interactions energy: -1126.479 where: short stacking energy: -479.359 Base-Backbone interact. energy: -3.412 local terms energy: -538.722256 where: bonds (distance) C4'-P energy: -97.079 bonds (distance) P-C4' energy: -96.476 flat angles C4'-P-C4' energy: -128.359 flat angles P-C4'-P energy: -85.255 tors. eta vs tors. theta energy: -131.554 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1560.270653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.270653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.595454 (E_RNA) where: Base-Base interactions energy: -1072.303 where: short stacking energy: -441.794 Base-Backbone interact. energy: -2.785 local terms energy: -495.507225 where: bonds (distance) C4'-P energy: -73.007 bonds (distance) P-C4' energy: -91.969 flat angles C4'-P-C4' energy: -121.648 flat angles P-C4'-P energy: -72.085 tors. eta vs tors. theta energy: -136.798 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1406.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.218369 (E_RNA) where: Base-Base interactions energy: -949.136 where: short stacking energy: -394.739 Base-Backbone interact. energy: -0.083 local terms energy: -484.999576 where: bonds (distance) C4'-P energy: -91.909 bonds (distance) P-C4' energy: -99.864 flat angles C4'-P-C4' energy: -102.735 flat angles P-C4'-P energy: -77.795 tors. eta vs tors. theta energy: -112.696 Dist. restrs. and SS energy: 27.345 (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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1334.471187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.471187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.042835 (E_RNA) where: Base-Base interactions energy: -896.106 where: short stacking energy: -361.152 Base-Backbone interact. energy: -2.172 local terms energy: -452.764456 where: bonds (distance) C4'-P energy: -88.834 bonds (distance) P-C4' energy: -114.002 flat angles C4'-P-C4' energy: -87.733 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -99.531 Dist. restrs. and SS energy: 16.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2113.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.033873 (E_RNA) where: Base-Base interactions energy: -1453.620 where: short stacking energy: -571.574 Base-Backbone interact. energy: -6.895 local terms energy: -657.518243 where: bonds (distance) C4'-P energy: -116.341 bonds (distance) P-C4' energy: -120.182 flat angles C4'-P-C4' energy: -141.754 flat angles P-C4'-P energy: -100.940 tors. eta vs tors. theta energy: -178.302 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2019.009691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.009691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.540841 (E_RNA) where: Base-Base interactions energy: -1401.195 where: short stacking energy: -581.549 Base-Backbone interact. energy: -4.931 local terms energy: -621.414819 where: bonds (distance) C4'-P energy: -114.905 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -136.219 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -180.142 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1927.534376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.534376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.601845 (E_RNA) where: Base-Base interactions energy: -1313.961 where: short stacking energy: -535.111 Base-Backbone interact. energy: -2.955 local terms energy: -622.685406 where: bonds (distance) C4'-P energy: -110.987 bonds (distance) P-C4' energy: -130.688 flat angles C4'-P-C4' energy: -130.226 flat angles P-C4'-P energy: -96.285 tors. eta vs tors. theta energy: -154.498 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1883.728815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.728815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.853898 (E_RNA) where: Base-Base interactions energy: -1281.595 where: short stacking energy: -563.780 Base-Backbone interact. energy: -2.482 local terms energy: -603.776797 where: bonds (distance) C4'-P energy: -109.281 bonds (distance) P-C4' energy: -125.819 flat angles C4'-P-C4' energy: -125.774 flat angles P-C4'-P energy: -74.667 tors. eta vs tors. theta energy: -168.235 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1782.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.689981 (E_RNA) where: Base-Base interactions energy: -1199.876 where: short stacking energy: -496.344 Base-Backbone interact. energy: -1.765 local terms energy: -591.048211 where: bonds (distance) C4'-P energy: -113.260 bonds (distance) P-C4' energy: -109.587 flat angles C4'-P-C4' energy: -123.067 flat angles P-C4'-P energy: -88.222 tors. eta vs tors. theta energy: -156.911 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1771.942700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.942700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.823750 (E_RNA) where: Base-Base interactions energy: -1233.305 where: short stacking energy: -473.176 Base-Backbone interact. energy: -1.370 local terms energy: -539.148372 where: bonds (distance) C4'-P energy: -94.793 bonds (distance) P-C4' energy: -116.372 flat angles C4'-P-C4' energy: -112.146 flat angles P-C4'-P energy: -69.873 tors. eta vs tors. theta energy: -145.965 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1675.569344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.569344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.378524 (E_RNA) where: Base-Base interactions energy: -1133.976 where: short stacking energy: -479.171 Base-Backbone interact. energy: -2.693 local terms energy: -547.709582 where: bonds (distance) C4'-P energy: -97.205 bonds (distance) P-C4' energy: -114.820 flat angles C4'-P-C4' energy: -124.012 flat angles P-C4'-P energy: -72.547 tors. eta vs tors. theta energy: -139.126 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1598.603181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.603181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.744760 (E_RNA) where: Base-Base interactions energy: -1081.113 where: short stacking energy: -449.668 Base-Backbone interact. energy: -1.987 local terms energy: -523.644209 where: bonds (distance) C4'-P energy: -102.583 bonds (distance) P-C4' energy: -114.163 flat angles C4'-P-C4' energy: -107.780 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -127.605 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1413.427076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.427076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.756359 (E_RNA) where: Base-Base interactions energy: -961.857 where: short stacking energy: -393.166 Base-Backbone interact. energy: -3.493 local terms energy: -463.406134 where: bonds (distance) C4'-P energy: -92.836 bonds (distance) P-C4' energy: -88.953 flat angles C4'-P-C4' energy: -99.845 flat angles P-C4'-P energy: -59.114 tors. eta vs tors. theta energy: -122.658 Dist. restrs. and SS energy: 15.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1389.693832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.693832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.620584 (E_RNA) where: Base-Base interactions energy: -949.855 where: short stacking energy: -387.653 Base-Backbone interact. energy: 2.398 local terms energy: -458.164042 where: bonds (distance) C4'-P energy: -85.682 bonds (distance) P-C4' energy: -107.124 flat angles C4'-P-C4' energy: -87.405 flat angles P-C4'-P energy: -65.119 tors. eta vs tors. theta energy: -112.832 Dist. restrs. and SS energy: 15.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2159.251317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.251317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.154623 (E_RNA) where: Base-Base interactions energy: -1503.482 where: short stacking energy: -593.261 Base-Backbone interact. energy: -1.255 local terms energy: -660.417558 where: bonds (distance) C4'-P energy: -122.791 bonds (distance) P-C4' energy: -116.422 flat angles C4'-P-C4' energy: -141.906 flat angles P-C4'-P energy: -99.419 tors. eta vs tors. theta energy: -179.880 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1996.596378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.596378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.598165 (E_RNA) where: Base-Base interactions energy: -1387.757 where: short stacking energy: -562.927 Base-Backbone interact. energy: -4.127 local terms energy: -612.714214 where: bonds (distance) C4'-P energy: -122.676 bonds (distance) P-C4' energy: -109.886 flat angles C4'-P-C4' energy: -124.474 flat angles P-C4'-P energy: -77.557 tors. eta vs tors. theta energy: -178.122 Dist. restrs. and SS energy: 8.002 (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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1993.829611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.829611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.973100 (E_RNA) where: Base-Base interactions energy: -1366.305 where: short stacking energy: -587.203 Base-Backbone interact. energy: -2.623 local terms energy: -628.045659 where: bonds (distance) C4'-P energy: -111.704 bonds (distance) P-C4' energy: -118.574 flat angles C4'-P-C4' energy: -146.403 flat angles P-C4'-P energy: -81.774 tors. eta vs tors. theta energy: -169.592 Dist. restrs. and SS energy: 3.143 (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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1889.209704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.209704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.084533 (E_RNA) where: Base-Base interactions energy: -1272.165 where: short stacking energy: -525.023 Base-Backbone interact. energy: -0.836 local terms energy: -627.083474 where: bonds (distance) C4'-P energy: -130.029 bonds (distance) P-C4' energy: -110.624 flat angles C4'-P-C4' energy: -136.295 flat angles P-C4'-P energy: -84.786 tors. eta vs tors. theta energy: -165.350 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1809.047141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.047141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.475495 (E_RNA) where: Base-Base interactions energy: -1231.547 where: short stacking energy: -516.876 Base-Backbone interact. energy: -0.786 local terms energy: -583.142517 where: bonds (distance) C4'-P energy: -120.917 bonds (distance) P-C4' energy: -107.706 flat angles C4'-P-C4' energy: -113.355 flat angles P-C4'-P energy: -93.830 tors. eta vs tors. theta energy: -147.335 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1731.837805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.837805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.733846 (E_RNA) where: Base-Base interactions energy: -1188.946 where: short stacking energy: -491.301 Base-Backbone interact. energy: -3.089 local terms energy: -546.698678 where: bonds (distance) C4'-P energy: -98.706 bonds (distance) P-C4' energy: -98.211 flat angles C4'-P-C4' energy: -123.779 flat angles P-C4'-P energy: -83.146 tors. eta vs tors. theta energy: -142.857 Dist. restrs. and SS energy: 6.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1682.367368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.367368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.000780 (E_RNA) where: Base-Base interactions energy: -1157.858 where: short stacking energy: -477.006 Base-Backbone interact. energy: 0.308 local terms energy: -533.450298 where: bonds (distance) C4'-P energy: -96.266 bonds (distance) P-C4' energy: -86.473 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -70.894 tors. eta vs tors. theta energy: -158.778 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1533.824440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.824440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.766778 (E_RNA) where: Base-Base interactions energy: -1039.513 where: short stacking energy: -427.331 Base-Backbone interact. energy: 1.710 local terms energy: -508.963637 where: bonds (distance) C4'-P energy: -93.363 bonds (distance) P-C4' energy: -100.949 flat angles C4'-P-C4' energy: -121.762 flat angles P-C4'-P energy: -73.804 tors. eta vs tors. theta energy: -119.086 Dist. restrs. and SS energy: 12.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1496.893582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.893582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.468898 (E_RNA) where: Base-Base interactions energy: -1025.299 where: short stacking energy: -419.788 Base-Backbone interact. energy: 0.383 local terms energy: -485.553179 where: bonds (distance) C4'-P energy: -94.722 bonds (distance) P-C4' energy: -107.250 flat angles C4'-P-C4' energy: -114.110 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -109.982 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1372.184846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.184846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.501607 (E_RNA) where: Base-Base interactions energy: -924.922 where: short stacking energy: -372.923 Base-Backbone interact. energy: -0.866 local terms energy: -460.714339 where: bonds (distance) C4'-P energy: -97.940 bonds (distance) P-C4' energy: -91.233 flat angles C4'-P-C4' energy: -105.460 flat angles P-C4'-P energy: -59.027 tors. eta vs tors. theta energy: -107.055 Dist. restrs. and SS energy: 14.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2152.682212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.682212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.278990 (E_RNA) where: Base-Base interactions energy: -1497.531 where: short stacking energy: -594.506 Base-Backbone interact. energy: -1.574 local terms energy: -658.173632 where: bonds (distance) C4'-P energy: -125.969 bonds (distance) P-C4' energy: -134.413 flat angles C4'-P-C4' energy: -129.877 flat angles P-C4'-P energy: -91.387 tors. eta vs tors. theta energy: -176.527 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: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2070.077259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.077259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.255251 (E_RNA) where: Base-Base interactions energy: -1425.854 where: short stacking energy: -556.543 Base-Backbone interact. energy: -1.705 local terms energy: -645.696891 where: bonds (distance) C4'-P energy: -114.841 bonds (distance) P-C4' energy: -118.993 flat angles C4'-P-C4' energy: -139.010 flat angles P-C4'-P energy: -90.418 tors. eta vs tors. theta energy: -182.435 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1931.685389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.685389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.657540 (E_RNA) where: Base-Base interactions energy: -1331.265 where: short stacking energy: -532.606 Base-Backbone interact. energy: -3.460 local terms energy: -604.931860 where: bonds (distance) C4'-P energy: -102.771 bonds (distance) P-C4' energy: -119.740 flat angles C4'-P-C4' energy: -126.744 flat angles P-C4'-P energy: -90.003 tors. eta vs tors. theta energy: -165.675 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1883.982715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.982715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.315751 (E_RNA) where: Base-Base interactions energy: -1293.523 where: short stacking energy: -532.715 Base-Backbone interact. energy: -0.256 local terms energy: -598.537577 where: bonds (distance) C4'-P energy: -126.470 bonds (distance) P-C4' energy: -93.823 flat angles C4'-P-C4' energy: -131.945 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -166.966 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1879.514980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.514980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.925006 (E_RNA) where: Base-Base interactions energy: -1296.069 where: short stacking energy: -537.166 Base-Backbone interact. energy: -1.684 local terms energy: -585.171746 where: bonds (distance) C4'-P energy: -116.340 bonds (distance) P-C4' energy: -102.909 flat angles C4'-P-C4' energy: -127.647 flat angles P-C4'-P energy: -83.764 tors. eta vs tors. theta energy: -154.511 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: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1726.975232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.975232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.355769 (E_RNA) where: Base-Base interactions energy: -1177.986 where: short stacking energy: -502.927 Base-Backbone interact. energy: 0.665 local terms energy: -560.034607 where: bonds (distance) C4'-P energy: -99.813 bonds (distance) P-C4' energy: -116.325 flat angles C4'-P-C4' energy: -116.323 flat angles P-C4'-P energy: -77.715 tors. eta vs tors. theta energy: -149.860 Dist. restrs. and SS energy: 10.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1646.924322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.924322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.983732 (E_RNA) where: Base-Base interactions energy: -1112.019 where: short stacking energy: -465.070 Base-Backbone interact. energy: -0.962 local terms energy: -541.002685 where: bonds (distance) C4'-P energy: -111.951 bonds (distance) P-C4' energy: -96.245 flat angles C4'-P-C4' energy: -114.599 flat angles P-C4'-P energy: -70.149 tors. eta vs tors. theta energy: -148.059 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1531.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.125788 (E_RNA) where: Base-Base interactions energy: -1026.744 where: short stacking energy: -402.884 Base-Backbone interact. energy: -0.885 local terms energy: -515.496233 where: bonds (distance) C4'-P energy: -102.269 bonds (distance) P-C4' energy: -110.174 flat angles C4'-P-C4' energy: -114.498 flat angles P-C4'-P energy: -68.908 tors. eta vs tors. theta energy: -119.647 Dist. restrs. and SS energy: 12.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1468.067371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.067371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.601892 (E_RNA) where: Base-Base interactions energy: -996.716 where: short stacking energy: -419.877 Base-Backbone interact. energy: -1.673 local terms energy: -479.213174 where: bonds (distance) C4'-P energy: -78.844 bonds (distance) P-C4' energy: -96.726 flat angles C4'-P-C4' energy: -113.238 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -113.515 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1408.911842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.911842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.879965 (E_RNA) where: Base-Base interactions energy: -947.315 where: short stacking energy: -393.145 Base-Backbone interact. energy: -0.319 local terms energy: -476.246196 where: bonds (distance) C4'-P energy: -90.992 bonds (distance) P-C4' energy: -97.350 flat angles C4'-P-C4' energy: -111.275 flat angles P-C4'-P energy: -58.467 tors. eta vs tors. theta energy: -118.162 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2113.942529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.942529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.256945 (E_RNA) where: Base-Base interactions energy: -1461.488 where: short stacking energy: -589.096 Base-Backbone interact. energy: -5.299 local terms energy: -651.469868 where: bonds (distance) C4'-P energy: -127.796 bonds (distance) P-C4' energy: -119.995 flat angles C4'-P-C4' energy: -143.002 flat angles P-C4'-P energy: -80.182 tors. eta vs tors. theta energy: -180.494 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2076.777509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.777509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.752840 (E_RNA) where: Base-Base interactions energy: -1431.031 where: short stacking energy: -604.421 Base-Backbone interact. energy: -1.928 local terms energy: -646.793844 where: bonds (distance) C4'-P energy: -113.980 bonds (distance) P-C4' energy: -120.643 flat angles C4'-P-C4' energy: -132.825 flat angles P-C4'-P energy: -87.483 tors. eta vs tors. theta energy: -191.863 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: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1913.104060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.104060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.063832 (E_RNA) where: Base-Base interactions energy: -1343.812 where: short stacking energy: -528.868 Base-Backbone interact. energy: 0.697 local terms energy: -579.949147 where: bonds (distance) C4'-P energy: -114.713 bonds (distance) P-C4' energy: -103.136 flat angles C4'-P-C4' energy: -128.861 flat angles P-C4'-P energy: -68.247 tors. eta vs tors. theta energy: -164.993 Dist. restrs. and SS energy: 9.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1884.209715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.209715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.127978 (E_RNA) where: Base-Base interactions energy: -1288.596 where: short stacking energy: -525.350 Base-Backbone interact. energy: -3.928 local terms energy: -603.603503 where: bonds (distance) C4'-P energy: -113.922 bonds (distance) P-C4' energy: -111.572 flat angles C4'-P-C4' energy: -123.676 flat angles P-C4'-P energy: -88.712 tors. eta vs tors. theta energy: -165.722 Dist. restrs. and SS energy: 11.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1949.140057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.140057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.590443 (E_RNA) where: Base-Base interactions energy: -1358.730 where: short stacking energy: -578.100 Base-Backbone interact. energy: -2.082 local terms energy: -594.778538 where: bonds (distance) C4'-P energy: -103.452 bonds (distance) P-C4' energy: -109.467 flat angles C4'-P-C4' energy: -134.983 flat angles P-C4'-P energy: -75.299 tors. eta vs tors. theta energy: -171.577 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1803.756339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.756339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.246019 (E_RNA) where: Base-Base interactions energy: -1261.335 where: short stacking energy: -534.143 Base-Backbone interact. energy: -2.825 local terms energy: -545.086573 where: bonds (distance) C4'-P energy: -82.406 bonds (distance) P-C4' energy: -109.317 flat angles C4'-P-C4' energy: -119.489 flat angles P-C4'-P energy: -75.692 tors. eta vs tors. theta energy: -158.182 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1638.136146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.136146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.463033 (E_RNA) where: Base-Base interactions energy: -1067.596 where: short stacking energy: -449.007 Base-Backbone interact. energy: -1.842 local terms energy: -580.025076 where: bonds (distance) C4'-P energy: -101.301 bonds (distance) P-C4' energy: -117.039 flat angles C4'-P-C4' energy: -138.553 flat angles P-C4'-P energy: -77.499 tors. eta vs tors. theta energy: -145.634 Dist. restrs. and SS energy: 11.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1510.361315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.361315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.931151 (E_RNA) where: Base-Base interactions energy: -1013.573 where: short stacking energy: -425.218 Base-Backbone interact. energy: -1.178 local terms energy: -507.180494 where: bonds (distance) C4'-P energy: -97.945 bonds (distance) P-C4' energy: -112.584 flat angles C4'-P-C4' energy: -114.433 flat angles P-C4'-P energy: -74.260 tors. eta vs tors. theta energy: -107.957 Dist. restrs. and SS energy: 11.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1452.345284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.345284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.271520 (E_RNA) where: Base-Base interactions energy: -961.718 where: short stacking energy: -399.870 Base-Backbone interact. energy: -1.979 local terms energy: -496.574686 where: bonds (distance) C4'-P energy: -87.754 bonds (distance) P-C4' energy: -106.652 flat angles C4'-P-C4' energy: -100.032 flat angles P-C4'-P energy: -82.807 tors. eta vs tors. theta energy: -119.330 Dist. restrs. and SS energy: 7.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1405.047793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.047793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.209098 (E_RNA) where: Base-Base interactions energy: -952.730 where: short stacking energy: -396.284 Base-Backbone interact. energy: -1.493 local terms energy: -463.986177 where: bonds (distance) C4'-P energy: -89.046 bonds (distance) P-C4' energy: -103.411 flat angles C4'-P-C4' energy: -99.299 flat angles P-C4'-P energy: -61.982 tors. eta vs tors. theta energy: -110.248 Dist. restrs. and SS energy: 13.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2130.536365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.536365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.976671 (E_RNA) where: Base-Base interactions energy: -1480.752 where: short stacking energy: -597.661 Base-Backbone interact. energy: -0.731 local terms energy: -655.493586 where: bonds (distance) C4'-P energy: -103.864 bonds (distance) P-C4' energy: -125.353 flat angles C4'-P-C4' energy: -142.661 flat angles P-C4'-P energy: -105.985 tors. eta vs tors. theta energy: -177.630 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2100.868836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.868836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.273650 (E_RNA) where: Base-Base interactions energy: -1438.647 where: short stacking energy: -610.127 Base-Backbone interact. energy: 1.907 local terms energy: -667.534118 where: bonds (distance) C4'-P energy: -121.373 bonds (distance) P-C4' energy: -122.778 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -87.855 tors. eta vs tors. theta energy: -195.253 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1940.352946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.352946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.523551 (E_RNA) where: Base-Base interactions energy: -1342.967 where: short stacking energy: -544.716 Base-Backbone interact. energy: -2.390 local terms energy: -605.166644 where: bonds (distance) C4'-P energy: -120.149 bonds (distance) P-C4' energy: -112.228 flat angles C4'-P-C4' energy: -122.005 flat angles P-C4'-P energy: -86.020 tors. eta vs tors. theta energy: -164.764 Dist. restrs. and SS energy: 10.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1965.372166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.372166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.759124 (E_RNA) where: Base-Base interactions energy: -1360.027 where: short stacking energy: -554.261 Base-Backbone interact. energy: -3.176 local terms energy: -604.555588 where: bonds (distance) C4'-P energy: -112.155 bonds (distance) P-C4' energy: -114.142 flat angles C4'-P-C4' energy: -134.094 flat angles P-C4'-P energy: -82.300 tors. eta vs tors. theta energy: -161.864 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1820.811536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.811536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.316668 (E_RNA) where: Base-Base interactions energy: -1238.393 where: short stacking energy: -511.637 Base-Backbone interact. energy: 0.822 local terms energy: -589.745324 where: bonds (distance) C4'-P energy: -106.626 bonds (distance) P-C4' energy: -113.433 flat angles C4'-P-C4' energy: -119.706 flat angles P-C4'-P energy: -82.322 tors. eta vs tors. theta energy: -167.658 Dist. restrs. and SS energy: 6.505 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1751.607277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.607277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.229078 (E_RNA) where: Base-Base interactions energy: -1215.226 where: short stacking energy: -492.701 Base-Backbone interact. energy: 1.510 local terms energy: -543.513232 where: bonds (distance) C4'-P energy: -124.287 bonds (distance) P-C4' energy: -93.802 flat angles C4'-P-C4' energy: -123.762 flat angles P-C4'-P energy: -57.222 tors. eta vs tors. theta energy: -144.441 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1676.417866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.417866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.951964 (E_RNA) where: Base-Base interactions energy: -1146.081 where: short stacking energy: -475.096 Base-Backbone interact. energy: -0.837 local terms energy: -536.033792 where: bonds (distance) C4'-P energy: -101.802 bonds (distance) P-C4' energy: -101.721 flat angles C4'-P-C4' energy: -117.174 flat angles P-C4'-P energy: -68.684 tors. eta vs tors. theta energy: -146.653 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1501.173292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.173292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.862456 (E_RNA) where: Base-Base interactions energy: -1019.770 where: short stacking energy: -399.139 Base-Backbone interact. energy: -1.525 local terms energy: -498.567179 where: bonds (distance) C4'-P energy: -101.195 bonds (distance) P-C4' energy: -107.958 flat angles C4'-P-C4' energy: -96.850 flat angles P-C4'-P energy: -73.517 tors. eta vs tors. theta energy: -119.047 Dist. restrs. and SS energy: 18.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1497.348659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.348659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.491789 (E_RNA) where: Base-Base interactions energy: -1014.548 where: short stacking energy: -431.461 Base-Backbone interact. energy: 1.545 local terms energy: -497.488693 where: bonds (distance) C4'-P energy: -100.023 bonds (distance) P-C4' energy: -104.016 flat angles C4'-P-C4' energy: -111.827 flat angles P-C4'-P energy: -58.309 tors. eta vs tors. theta energy: -123.313 Dist. restrs. and SS energy: 13.143 (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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1481.049871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.049871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.264121 (E_RNA) where: Base-Base interactions energy: -1006.369 where: short stacking energy: -419.074 Base-Backbone interact. energy: 3.662 local terms energy: -496.557905 where: bonds (distance) C4'-P energy: -93.424 bonds (distance) P-C4' energy: -92.015 flat angles C4'-P-C4' energy: -116.171 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -135.048 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2127.804638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.804638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.406179 (E_RNA) where: Base-Base interactions energy: -1489.659 where: short stacking energy: -596.959 Base-Backbone interact. energy: -2.423 local terms energy: -640.324032 where: bonds (distance) C4'-P energy: -114.979 bonds (distance) P-C4' energy: -115.872 flat angles C4'-P-C4' energy: -132.329 flat angles P-C4'-P energy: -86.884 tors. eta vs tors. theta energy: -190.260 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2074.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.147560 (E_RNA) where: Base-Base interactions energy: -1403.103 where: short stacking energy: -592.217 Base-Backbone interact. energy: 0.912 local terms energy: -677.956063 where: bonds (distance) C4'-P energy: -119.173 bonds (distance) P-C4' energy: -119.371 flat angles C4'-P-C4' energy: -144.584 flat angles P-C4'-P energy: -96.428 tors. eta vs tors. theta energy: -198.400 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1980.873090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.873090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.682553 (E_RNA) where: Base-Base interactions energy: -1361.378 where: short stacking energy: -545.441 Base-Backbone interact. energy: -1.661 local terms energy: -626.643995 where: bonds (distance) C4'-P energy: -125.523 bonds (distance) P-C4' energy: -107.976 flat angles C4'-P-C4' energy: -134.900 flat angles P-C4'-P energy: -92.719 tors. eta vs tors. theta energy: -165.525 Dist. restrs. and SS energy: 8.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1913.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.367425 (E_RNA) where: Base-Base interactions energy: -1312.374 where: short stacking energy: -550.527 Base-Backbone interact. energy: -2.873 local terms energy: -600.121062 where: bonds (distance) C4'-P energy: -115.533 bonds (distance) P-C4' energy: -120.424 flat angles C4'-P-C4' energy: -124.258 flat angles P-C4'-P energy: -80.369 tors. eta vs tors. theta energy: -159.537 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1816.645076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.645076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.666157 (E_RNA) where: Base-Base interactions energy: -1220.249 where: short stacking energy: -509.435 Base-Backbone interact. energy: -1.234 local terms energy: -605.183849 where: bonds (distance) C4'-P energy: -117.943 bonds (distance) P-C4' energy: -122.221 flat angles C4'-P-C4' energy: -120.504 flat angles P-C4'-P energy: -83.672 tors. eta vs tors. theta energy: -160.844 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1752.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.505111 (E_RNA) where: Base-Base interactions energy: -1179.279 where: short stacking energy: -505.858 Base-Backbone interact. energy: -1.769 local terms energy: -582.457996 where: bonds (distance) C4'-P energy: -121.305 bonds (distance) P-C4' energy: -98.471 flat angles C4'-P-C4' energy: -127.101 flat angles P-C4'-P energy: -83.039 tors. eta vs tors. theta energy: -152.542 Dist. restrs. and SS energy: 11.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1708.379654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.379654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.191427 (E_RNA) where: Base-Base interactions energy: -1169.147 where: short stacking energy: -486.915 Base-Backbone interact. energy: -1.346 local terms energy: -548.698335 where: bonds (distance) C4'-P energy: -113.831 bonds (distance) P-C4' energy: -96.230 flat angles C4'-P-C4' energy: -119.644 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -147.616 Dist. restrs. and SS energy: 10.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1551.545891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.545891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.711327 (E_RNA) where: Base-Base interactions energy: -1086.730 where: short stacking energy: -445.024 Base-Backbone interact. energy: 3.281 local terms energy: -475.262665 where: bonds (distance) C4'-P energy: -94.741 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -101.502 flat angles P-C4'-P energy: -74.070 tors. eta vs tors. theta energy: -129.852 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: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1505.418075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.418075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.733404 (E_RNA) where: Base-Base interactions energy: -1037.975 where: short stacking energy: -443.219 Base-Backbone interact. energy: -0.838 local terms energy: -477.920111 where: bonds (distance) C4'-P energy: -85.912 bonds (distance) P-C4' energy: -97.195 flat angles C4'-P-C4' energy: -96.392 flat angles P-C4'-P energy: -69.895 tors. eta vs tors. theta energy: -128.526 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1451.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.538292 (E_RNA) where: Base-Base interactions energy: -993.199 where: short stacking energy: -404.297 Base-Backbone interact. energy: 0.738 local terms energy: -466.076829 where: bonds (distance) C4'-P energy: -88.331 bonds (distance) P-C4' energy: -95.122 flat angles C4'-P-C4' energy: -109.067 flat angles P-C4'-P energy: -66.522 tors. eta vs tors. theta energy: -107.034 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2097.667778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.667778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.298549 (E_RNA) where: Base-Base interactions energy: -1449.064 where: short stacking energy: -605.396 Base-Backbone interact. energy: -5.313 local terms energy: -646.921470 where: bonds (distance) C4'-P energy: -122.064 bonds (distance) P-C4' energy: -114.709 flat angles C4'-P-C4' energy: -138.747 flat angles P-C4'-P energy: -81.760 tors. eta vs tors. theta energy: -189.641 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2103.943203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.943203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.127534 (E_RNA) where: Base-Base interactions energy: -1423.205 where: short stacking energy: -596.830 Base-Backbone interact. energy: 0.487 local terms energy: -685.409720 where: bonds (distance) C4'-P energy: -122.415 bonds (distance) P-C4' energy: -132.057 flat angles C4'-P-C4' energy: -146.169 flat angles P-C4'-P energy: -90.046 tors. eta vs tors. theta energy: -194.724 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1893.410304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.410304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.036962 (E_RNA) where: Base-Base interactions energy: -1309.460 where: short stacking energy: -544.094 Base-Backbone interact. energy: -1.056 local terms energy: -592.520645 where: bonds (distance) C4'-P energy: -106.137 bonds (distance) P-C4' energy: -109.878 flat angles C4'-P-C4' energy: -119.252 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -162.243 Dist. restrs. and SS energy: 9.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1918.616170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.616170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.156230 (E_RNA) where: Base-Base interactions energy: -1319.294 where: short stacking energy: -536.829 Base-Backbone interact. energy: -3.808 local terms energy: -597.055050 where: bonds (distance) C4'-P energy: -104.113 bonds (distance) P-C4' energy: -99.424 flat angles C4'-P-C4' energy: -138.618 flat angles P-C4'-P energy: -82.311 tors. eta vs tors. theta energy: -172.590 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: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1817.168812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.168812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.134788 (E_RNA) where: Base-Base interactions energy: -1225.736 where: short stacking energy: -546.139 Base-Backbone interact. energy: -1.636 local terms energy: -598.762781 where: bonds (distance) C4'-P energy: -115.895 bonds (distance) P-C4' energy: -103.781 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -70.692 tors. eta vs tors. theta energy: -171.017 Dist. restrs. and SS energy: 8.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1753.075153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.075153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.528956 (E_RNA) where: Base-Base interactions energy: -1220.065 where: short stacking energy: -483.382 Base-Backbone interact. energy: -2.889 local terms energy: -538.575558 where: bonds (distance) C4'-P energy: -100.329 bonds (distance) P-C4' energy: -101.088 flat angles C4'-P-C4' energy: -118.639 flat angles P-C4'-P energy: -69.062 tors. eta vs tors. theta energy: -149.458 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1698.986400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.986400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.960933 (E_RNA) where: Base-Base interactions energy: -1162.386 where: short stacking energy: -459.799 Base-Backbone interact. energy: -2.954 local terms energy: -540.621023 where: bonds (distance) C4'-P energy: -95.541 bonds (distance) P-C4' energy: -111.249 flat angles C4'-P-C4' energy: -118.202 flat angles P-C4'-P energy: -73.677 tors. eta vs tors. theta energy: -141.953 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1591.419990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.419990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.121030 (E_RNA) where: Base-Base interactions energy: -1110.728 where: short stacking energy: -475.014 Base-Backbone interact. energy: 2.782 local terms energy: -492.175678 where: bonds (distance) C4'-P energy: -84.007 bonds (distance) P-C4' energy: -98.443 flat angles C4'-P-C4' energy: -112.699 flat angles P-C4'-P energy: -68.754 tors. eta vs tors. theta energy: -128.273 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1496.343368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.343368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.362124 (E_RNA) where: Base-Base interactions energy: -1016.351 where: short stacking energy: -443.538 Base-Backbone interact. energy: -1.311 local terms energy: -494.700346 where: bonds (distance) C4'-P energy: -99.607 bonds (distance) P-C4' energy: -91.363 flat angles C4'-P-C4' energy: -124.039 flat angles P-C4'-P energy: -60.262 tors. eta vs tors. theta energy: -119.429 Dist. restrs. and SS energy: 16.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1463.635501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.635501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.737689 (E_RNA) where: Base-Base interactions energy: -970.298 where: short stacking energy: -410.565 Base-Backbone interact. energy: -1.270 local terms energy: -504.170098 where: bonds (distance) C4'-P energy: -90.155 bonds (distance) P-C4' energy: -121.311 flat angles C4'-P-C4' energy: -99.631 flat angles P-C4'-P energy: -76.330 tors. eta vs tors. theta energy: -116.742 Dist. restrs. and SS energy: 12.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2124.516898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.516898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.826051 (E_RNA) where: Base-Base interactions energy: -1455.619 where: short stacking energy: -629.023 Base-Backbone interact. energy: -2.904 local terms energy: -670.302599 where: bonds (distance) C4'-P energy: -122.965 bonds (distance) P-C4' energy: -126.711 flat angles C4'-P-C4' energy: -134.866 flat angles P-C4'-P energy: -98.695 tors. eta vs tors. theta energy: -187.066 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2071.386070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.386070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.614306 (E_RNA) where: Base-Base interactions energy: -1415.000 where: short stacking energy: -606.757 Base-Backbone interact. energy: 2.987 local terms energy: -666.600876 where: bonds (distance) C4'-P energy: -123.779 bonds (distance) P-C4' energy: -111.005 flat angles C4'-P-C4' energy: -135.410 flat angles P-C4'-P energy: -101.391 tors. eta vs tors. theta energy: -195.016 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1989.380686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.380686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.110331 (E_RNA) where: Base-Base interactions energy: -1370.570 where: short stacking energy: -558.880 Base-Backbone interact. energy: 0.042 local terms energy: -620.582337 where: bonds (distance) C4'-P energy: -126.660 bonds (distance) P-C4' energy: -116.492 flat angles C4'-P-C4' energy: -138.948 flat angles P-C4'-P energy: -79.316 tors. eta vs tors. theta energy: -159.168 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: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1862.832613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.832613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.349158 (E_RNA) where: Base-Base interactions energy: -1263.028 where: short stacking energy: -512.037 Base-Backbone interact. energy: -3.039 local terms energy: -608.282227 where: bonds (distance) C4'-P energy: -127.462 bonds (distance) P-C4' energy: -99.224 flat angles C4'-P-C4' energy: -121.685 flat angles P-C4'-P energy: -89.840 tors. eta vs tors. theta energy: -170.071 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1784.722174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.722174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.133967 (E_RNA) where: Base-Base interactions energy: -1227.279 where: short stacking energy: -508.544 Base-Backbone interact. energy: -2.137 local terms energy: -560.718519 where: bonds (distance) C4'-P energy: -104.449 bonds (distance) P-C4' energy: -99.276 flat angles C4'-P-C4' energy: -125.247 flat angles P-C4'-P energy: -73.154 tors. eta vs tors. theta energy: -158.593 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1732.352089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.824928 (E_RNA) where: Base-Base interactions energy: -1163.096 where: short stacking energy: -482.222 Base-Backbone interact. energy: 1.132 local terms energy: -581.861031 where: bonds (distance) C4'-P energy: -102.706 bonds (distance) P-C4' energy: -133.816 flat angles C4'-P-C4' energy: -118.293 flat angles P-C4'-P energy: -79.561 tors. eta vs tors. theta energy: -147.486 Dist. restrs. and SS energy: 11.473 (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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1703.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.137607 (E_RNA) where: Base-Base interactions energy: -1177.000 where: short stacking energy: -493.436 Base-Backbone interact. energy: 2.345 local terms energy: -536.482030 where: bonds (distance) C4'-P energy: -104.591 bonds (distance) P-C4' energy: -98.129 flat angles C4'-P-C4' energy: -107.643 flat angles P-C4'-P energy: -76.282 tors. eta vs tors. theta energy: -149.838 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: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1604.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.642526 (E_RNA) where: Base-Base interactions energy: -1133.787 where: short stacking energy: -448.678 Base-Backbone interact. energy: 2.324 local terms energy: -478.179836 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -101.568 flat angles C4'-P-C4' energy: -103.763 flat angles P-C4'-P energy: -72.542 tors. eta vs tors. theta energy: -133.030 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1534.982916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.982916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.316343 (E_RNA) where: Base-Base interactions energy: -1056.107 where: short stacking energy: -427.841 Base-Backbone interact. energy: 3.332 local terms energy: -487.541134 where: bonds (distance) C4'-P energy: -110.003 bonds (distance) P-C4' energy: -90.278 flat angles C4'-P-C4' energy: -98.752 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -119.293 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: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1420.574186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.574186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.821276 (E_RNA) where: Base-Base interactions energy: -956.734 where: short stacking energy: -386.750 Base-Backbone interact. energy: 0.412 local terms energy: -472.499526 where: bonds (distance) C4'-P energy: -101.672 bonds (distance) P-C4' energy: -96.001 flat angles C4'-P-C4' energy: -104.339 flat angles P-C4'-P energy: -72.037 tors. eta vs tors. theta energy: -98.451 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2104.808005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.808005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.008120 (E_RNA) where: Base-Base interactions energy: -1464.087 where: short stacking energy: -597.398 Base-Backbone interact. energy: -5.168 local terms energy: -639.753081 where: bonds (distance) C4'-P energy: -117.812 bonds (distance) P-C4' energy: -129.026 flat angles C4'-P-C4' energy: -130.608 flat angles P-C4'-P energy: -87.736 tors. eta vs tors. theta energy: -174.571 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2070.271814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.271814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.414919 (E_RNA) where: Base-Base interactions energy: -1409.072 where: short stacking energy: -597.372 Base-Backbone interact. energy: -3.422 local terms energy: -662.921319 where: bonds (distance) C4'-P energy: -117.486 bonds (distance) P-C4' energy: -113.478 flat angles C4'-P-C4' energy: -146.817 flat angles P-C4'-P energy: -87.099 tors. eta vs tors. theta energy: -198.041 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2030.207792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.207792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.695959 (E_RNA) where: Base-Base interactions energy: -1409.668 where: short stacking energy: -565.144 Base-Backbone interact. energy: 3.203 local terms energy: -626.230882 where: bonds (distance) C4'-P energy: -135.428 bonds (distance) P-C4' energy: -103.410 flat angles C4'-P-C4' energy: -138.683 flat angles P-C4'-P energy: -84.280 tors. eta vs tors. theta energy: -164.430 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: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1875.804388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.804388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.377407 (E_RNA) where: Base-Base interactions energy: -1287.284 where: short stacking energy: -530.483 Base-Backbone interact. energy: -2.132 local terms energy: -598.961546 where: bonds (distance) C4'-P energy: -117.238 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -130.669 flat angles P-C4'-P energy: -83.413 tors. eta vs tors. theta energy: -158.864 Dist. restrs. and SS energy: 12.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1809.477072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.477072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.200692 (E_RNA) where: Base-Base interactions energy: -1234.781 where: short stacking energy: -525.973 Base-Backbone interact. energy: 1.492 local terms energy: -578.911721 where: bonds (distance) C4'-P energy: -120.321 bonds (distance) P-C4' energy: -106.654 flat angles C4'-P-C4' energy: -125.347 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -162.636 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1762.194117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.194117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.035216 (E_RNA) where: Base-Base interactions energy: -1193.773 where: short stacking energy: -515.095 Base-Backbone interact. energy: -1.441 local terms energy: -573.821051 where: bonds (distance) C4'-P energy: -104.055 bonds (distance) P-C4' energy: -96.356 flat angles C4'-P-C4' energy: -127.073 flat angles P-C4'-P energy: -90.109 tors. eta vs tors. theta energy: -156.228 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1665.347908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.347908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.013151 (E_RNA) where: Base-Base interactions energy: -1138.021 where: short stacking energy: -470.542 Base-Backbone interact. energy: -2.597 local terms energy: -541.395705 where: bonds (distance) C4'-P energy: -110.050 bonds (distance) P-C4' energy: -121.173 flat angles C4'-P-C4' energy: -97.136 flat angles P-C4'-P energy: -62.535 tors. eta vs tors. theta energy: -150.501 Dist. restrs. and SS energy: 16.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1650.039927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.039927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.288854 (E_RNA) where: Base-Base interactions energy: -1106.854 where: short stacking energy: -462.221 Base-Backbone interact. energy: -2.488 local terms energy: -549.946904 where: bonds (distance) C4'-P energy: -105.894 bonds (distance) P-C4' energy: -107.180 flat angles C4'-P-C4' energy: -132.891 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -133.899 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1549.243601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.243601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.446793 (E_RNA) where: Base-Base interactions energy: -1063.629 where: short stacking energy: -438.093 Base-Backbone interact. energy: -3.628 local terms energy: -490.189153 where: bonds (distance) C4'-P energy: -93.969 bonds (distance) P-C4' energy: -108.880 flat angles C4'-P-C4' energy: -106.387 flat angles P-C4'-P energy: -68.023 tors. eta vs tors. theta energy: -112.929 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1428.813757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.813757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.471075 (E_RNA) where: Base-Base interactions energy: -988.357 where: short stacking energy: -409.626 Base-Backbone interact. energy: 0.589 local terms energy: -457.703191 where: bonds (distance) C4'-P energy: -91.822 bonds (distance) P-C4' energy: -89.925 flat angles C4'-P-C4' energy: -89.883 flat angles P-C4'-P energy: -68.853 tors. eta vs tors. theta energy: -117.220 Dist. restrs. and SS energy: 16.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2131.620598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.620598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.169390 (E_RNA) where: Base-Base interactions energy: -1468.665 where: short stacking energy: -638.725 Base-Backbone interact. energy: -2.333 local terms energy: -663.171822 where: bonds (distance) C4'-P energy: -116.889 bonds (distance) P-C4' energy: -111.166 flat angles C4'-P-C4' energy: -151.425 flat angles P-C4'-P energy: -81.587 tors. eta vs tors. theta energy: -202.106 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: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2044.483086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.483086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.464884 (E_RNA) where: Base-Base interactions energy: -1411.862 where: short stacking energy: -581.233 Base-Backbone interact. energy: -3.782 local terms energy: -636.821512 where: bonds (distance) C4'-P energy: -110.501 bonds (distance) P-C4' energy: -116.788 flat angles C4'-P-C4' energy: -135.172 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -180.168 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2022.652600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.652600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.859468 (E_RNA) where: Base-Base interactions energy: -1387.805 where: short stacking energy: -587.208 Base-Backbone interact. energy: -0.481 local terms energy: -637.573358 where: bonds (distance) C4'-P energy: -101.366 bonds (distance) P-C4' energy: -124.051 flat angles C4'-P-C4' energy: -141.271 flat angles P-C4'-P energy: -92.124 tors. eta vs tors. theta energy: -178.762 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1886.450476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.450476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.565575 (E_RNA) where: Base-Base interactions energy: -1319.256 where: short stacking energy: -517.161 Base-Backbone interact. energy: -2.870 local terms energy: -573.439015 where: bonds (distance) C4'-P energy: -96.559 bonds (distance) P-C4' energy: -122.407 flat angles C4'-P-C4' energy: -119.135 flat angles P-C4'-P energy: -81.626 tors. eta vs tors. theta energy: -153.712 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1847.825346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.825346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.947073 (E_RNA) where: Base-Base interactions energy: -1283.847 where: short stacking energy: -543.675 Base-Backbone interact. energy: 2.539 local terms energy: -568.639533 where: bonds (distance) C4'-P energy: -107.678 bonds (distance) P-C4' energy: -95.577 flat angles C4'-P-C4' energy: -129.489 flat angles P-C4'-P energy: -68.752 tors. eta vs tors. theta energy: -167.145 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1764.679179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.679179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.439251 (E_RNA) where: Base-Base interactions energy: -1231.511 where: short stacking energy: -526.592 Base-Backbone interact. energy: 1.461 local terms energy: -540.389513 where: bonds (distance) C4'-P energy: -108.103 bonds (distance) P-C4' energy: -107.392 flat angles C4'-P-C4' energy: -108.511 flat angles P-C4'-P energy: -70.189 tors. eta vs tors. theta energy: -146.195 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1668.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.785473 (E_RNA) where: Base-Base interactions energy: -1154.165 where: short stacking energy: -465.437 Base-Backbone interact. energy: -0.902 local terms energy: -526.718425 where: bonds (distance) C4'-P energy: -103.644 bonds (distance) P-C4' energy: -106.102 flat angles C4'-P-C4' energy: -107.123 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -138.547 Dist. restrs. and SS energy: 13.565 (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: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1682.621930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.621930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.269611 (E_RNA) where: Base-Base interactions energy: -1173.945 where: short stacking energy: -475.977 Base-Backbone interact. energy: 1.616 local terms energy: -515.941248 where: bonds (distance) C4'-P energy: -106.722 bonds (distance) P-C4' energy: -96.016 flat angles C4'-P-C4' energy: -112.309 flat angles P-C4'-P energy: -56.515 tors. eta vs tors. theta energy: -144.380 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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1501.325039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.325039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.482599 (E_RNA) where: Base-Base interactions energy: -1020.780 where: short stacking energy: -412.278 Base-Backbone interact. energy: -3.588 local terms energy: -485.114713 where: bonds (distance) C4'-P energy: -95.014 bonds (distance) P-C4' energy: -82.052 flat angles C4'-P-C4' energy: -107.464 flat angles P-C4'-P energy: -87.388 tors. eta vs tors. theta energy: -113.197 Dist. restrs. and SS energy: 8.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1387.189942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.189942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.474779 (E_RNA) where: Base-Base interactions energy: -931.602 where: short stacking energy: -402.688 Base-Backbone interact. energy: -0.075 local terms energy: -481.797874 where: bonds (distance) C4'-P energy: -80.633 bonds (distance) P-C4' energy: -111.213 flat angles C4'-P-C4' energy: -107.770 flat angles P-C4'-P energy: -65.828 tors. eta vs tors. theta energy: -116.354 Dist. restrs. and SS energy: 26.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2114.063930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.063930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.338799 (E_RNA) where: Base-Base interactions energy: -1424.538 where: short stacking energy: -612.894 Base-Backbone interact. energy: -4.021 local terms energy: -689.779901 where: bonds (distance) C4'-P energy: -118.371 bonds (distance) P-C4' energy: -135.806 flat angles C4'-P-C4' energy: -142.040 flat angles P-C4'-P energy: -99.798 tors. eta vs tors. theta energy: -193.765 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2047.101605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.101605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.817776 (E_RNA) where: Base-Base interactions energy: -1402.086 where: short stacking energy: -557.986 Base-Backbone interact. energy: -3.098 local terms energy: -649.633894 where: bonds (distance) C4'-P energy: -122.925 bonds (distance) P-C4' energy: -119.553 flat angles C4'-P-C4' energy: -138.375 flat angles P-C4'-P energy: -89.865 tors. eta vs tors. theta energy: -178.916 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: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2044.168300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.168300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.987799 (E_RNA) where: Base-Base interactions energy: -1412.481 where: short stacking energy: -566.916 Base-Backbone interact. energy: -2.247 local terms energy: -633.260295 where: bonds (distance) C4'-P energy: -122.370 bonds (distance) P-C4' energy: -124.544 flat angles C4'-P-C4' energy: -138.790 flat angles P-C4'-P energy: -79.044 tors. eta vs tors. theta energy: -168.513 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1904.208573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.208573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.980659 (E_RNA) where: Base-Base interactions energy: -1291.559 where: short stacking energy: -572.453 Base-Backbone interact. energy: -1.624 local terms energy: -614.797269 where: bonds (distance) C4'-P energy: -106.087 bonds (distance) P-C4' energy: -121.363 flat angles C4'-P-C4' energy: -140.965 flat angles P-C4'-P energy: -77.156 tors. eta vs tors. theta energy: -169.226 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1824.007447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.007447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.502030 (E_RNA) where: Base-Base interactions energy: -1249.548 where: short stacking energy: -514.616 Base-Backbone interact. energy: -4.281 local terms energy: -579.673363 where: bonds (distance) C4'-P energy: -113.254 bonds (distance) P-C4' energy: -102.690 flat angles C4'-P-C4' energy: -126.386 flat angles P-C4'-P energy: -72.602 tors. eta vs tors. theta energy: -164.742 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1789.607394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.607394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.680297 (E_RNA) where: Base-Base interactions energy: -1213.807 where: short stacking energy: -507.433 Base-Backbone interact. energy: -3.153 local terms energy: -586.720181 where: bonds (distance) C4'-P energy: -116.006 bonds (distance) P-C4' energy: -106.975 flat angles C4'-P-C4' energy: -127.414 flat angles P-C4'-P energy: -76.926 tors. eta vs tors. theta energy: -159.400 Dist. restrs. and SS energy: 14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1660.492267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.492267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.156379 (E_RNA) where: Base-Base interactions energy: -1140.963 where: short stacking energy: -476.501 Base-Backbone interact. energy: -1.598 local terms energy: -526.596108 where: bonds (distance) C4'-P energy: -101.492 bonds (distance) P-C4' energy: -113.959 flat angles C4'-P-C4' energy: -107.281 flat angles P-C4'-P energy: -67.993 tors. eta vs tors. theta energy: -135.870 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1671.751148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.751148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.539608 (E_RNA) where: Base-Base interactions energy: -1147.156 where: short stacking energy: -469.286 Base-Backbone interact. energy: -0.767 local terms energy: -532.616418 where: bonds (distance) C4'-P energy: -91.100 bonds (distance) P-C4' energy: -124.016 flat angles C4'-P-C4' energy: -109.302 flat angles P-C4'-P energy: -66.476 tors. eta vs tors. theta energy: -141.723 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1545.135749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.135749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.622514 (E_RNA) where: Base-Base interactions energy: -1064.795 where: short stacking energy: -458.097 Base-Backbone interact. energy: -1.283 local terms energy: -487.545408 where: bonds (distance) C4'-P energy: -84.548 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -107.091 flat angles P-C4'-P energy: -71.457 tors. eta vs tors. theta energy: -122.553 Dist. restrs. and SS energy: 8.487 (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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1364.966381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.966381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.389288 (E_RNA) where: Base-Base interactions energy: -983.124 where: short stacking energy: -369.567 Base-Backbone interact. energy: 1.460 local terms energy: -395.725899 where: bonds (distance) C4'-P energy: -76.889 bonds (distance) P-C4' energy: -80.887 flat angles C4'-P-C4' energy: -83.270 flat angles P-C4'-P energy: -59.205 tors. eta vs tors. theta energy: -95.475 Dist. restrs. and SS energy: 12.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2122.797202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.797202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.653443 (E_RNA) where: Base-Base interactions energy: -1438.108 where: short stacking energy: -620.904 Base-Backbone interact. energy: -3.154 local terms energy: -686.391376 where: bonds (distance) C4'-P energy: -124.305 bonds (distance) P-C4' energy: -126.222 flat angles C4'-P-C4' energy: -142.521 flat angles P-C4'-P energy: -92.805 tors. eta vs tors. theta energy: -200.539 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2084.567185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.567185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.147024 (E_RNA) where: Base-Base interactions energy: -1468.317 where: short stacking energy: -581.224 Base-Backbone interact. energy: -1.805 local terms energy: -624.025129 where: bonds (distance) C4'-P energy: -113.670 bonds (distance) P-C4' energy: -120.859 flat angles C4'-P-C4' energy: -128.104 flat angles P-C4'-P energy: -85.336 tors. eta vs tors. theta energy: -176.056 Dist. restrs. and SS energy: 9.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2058.020693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.020693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.355019 (E_RNA) where: Base-Base interactions energy: -1436.928 where: short stacking energy: -612.476 Base-Backbone interact. energy: 2.702 local terms energy: -626.128253 where: bonds (distance) C4'-P energy: -107.977 bonds (distance) P-C4' energy: -111.841 flat angles C4'-P-C4' energy: -139.409 flat angles P-C4'-P energy: -74.958 tors. eta vs tors. theta energy: -191.943 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1926.873912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.873912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.417930 (E_RNA) where: Base-Base interactions energy: -1315.787 where: short stacking energy: -568.106 Base-Backbone interact. energy: 6.176 local terms energy: -620.806288 where: bonds (distance) C4'-P energy: -112.509 bonds (distance) P-C4' energy: -109.948 flat angles C4'-P-C4' energy: -129.247 flat angles P-C4'-P energy: -101.141 tors. eta vs tors. theta energy: -167.962 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1795.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.805275 (E_RNA) where: Base-Base interactions energy: -1229.571 where: short stacking energy: -500.494 Base-Backbone interact. energy: -1.381 local terms energy: -579.853557 where: bonds (distance) C4'-P energy: -112.295 bonds (distance) P-C4' energy: -99.310 flat angles C4'-P-C4' energy: -120.221 flat angles P-C4'-P energy: -87.789 tors. eta vs tors. theta energy: -160.240 Dist. restrs. and SS energy: 15.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1809.480118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.480118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.034220 (E_RNA) where: Base-Base interactions energy: -1240.050 where: short stacking energy: -504.894 Base-Backbone interact. energy: -0.021 local terms energy: -574.962838 where: bonds (distance) C4'-P energy: -94.119 bonds (distance) P-C4' energy: -109.319 flat angles C4'-P-C4' energy: -128.972 flat angles P-C4'-P energy: -74.310 tors. eta vs tors. theta energy: -168.242 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: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1715.571837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.571837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.921012 (E_RNA) where: Base-Base interactions energy: -1180.636 where: short stacking energy: -481.814 Base-Backbone interact. energy: -1.291 local terms energy: -545.994628 where: bonds (distance) C4'-P energy: -94.359 bonds (distance) P-C4' energy: -107.465 flat angles C4'-P-C4' energy: -124.701 flat angles P-C4'-P energy: -74.432 tors. eta vs tors. theta energy: -145.038 Dist. restrs. and SS energy: 12.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1543.886069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.886069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.993739 (E_RNA) where: Base-Base interactions energy: -1046.553 where: short stacking energy: -429.582 Base-Backbone interact. energy: 1.322 local terms energy: -507.762049 where: bonds (distance) C4'-P energy: -95.958 bonds (distance) P-C4' energy: -85.985 flat angles C4'-P-C4' energy: -117.781 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -133.924 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1501.397958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.397958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.320325 (E_RNA) where: Base-Base interactions energy: -1041.177 where: short stacking energy: -433.945 Base-Backbone interact. energy: 1.200 local terms energy: -471.343229 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -129.009 flat angles P-C4'-P energy: -47.654 tors. eta vs tors. theta energy: -113.911 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1421.429767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.429767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.430267 (E_RNA) where: Base-Base interactions energy: -953.032 where: short stacking energy: -372.873 Base-Backbone interact. energy: -3.007 local terms energy: -477.391773 where: bonds (distance) C4'-P energy: -105.980 bonds (distance) P-C4' energy: -103.114 flat angles C4'-P-C4' energy: -109.910 flat angles P-C4'-P energy: -65.323 tors. eta vs tors. theta energy: -93.066 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2146.414788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.414788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.638777 (E_RNA) where: Base-Base interactions energy: -1474.035 where: short stacking energy: -608.508 Base-Backbone interact. energy: -3.242 local terms energy: -672.361355 where: bonds (distance) C4'-P energy: -121.403 bonds (distance) P-C4' energy: -125.668 flat angles C4'-P-C4' energy: -146.701 flat angles P-C4'-P energy: -91.492 tors. eta vs tors. theta energy: -187.098 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2067.533065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.533065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.220773 (E_RNA) where: Base-Base interactions energy: -1408.494 where: short stacking energy: -585.291 Base-Backbone interact. energy: -2.252 local terms energy: -668.474525 where: bonds (distance) C4'-P energy: -133.664 bonds (distance) P-C4' energy: -121.131 flat angles C4'-P-C4' energy: -142.736 flat angles P-C4'-P energy: -86.162 tors. eta vs tors. theta energy: -184.781 Dist. restrs. and SS energy: 11.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2037.980481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.980481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.820847 (E_RNA) where: Base-Base interactions energy: -1398.109 where: short stacking energy: -565.933 Base-Backbone interact. energy: -2.751 local terms energy: -639.960472 where: bonds (distance) C4'-P energy: -118.616 bonds (distance) P-C4' energy: -119.575 flat angles C4'-P-C4' energy: -137.687 flat angles P-C4'-P energy: -84.717 tors. eta vs tors. theta energy: -179.366 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1907.963227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.963227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.562258 (E_RNA) where: Base-Base interactions energy: -1316.646 where: short stacking energy: -545.245 Base-Backbone interact. energy: 1.142 local terms energy: -595.058346 where: bonds (distance) C4'-P energy: -118.005 bonds (distance) P-C4' energy: -114.797 flat angles C4'-P-C4' energy: -116.110 flat angles P-C4'-P energy: -83.503 tors. eta vs tors. theta energy: -162.644 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1842.583416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.583416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.457535 (E_RNA) where: Base-Base interactions energy: -1258.271 where: short stacking energy: -524.691 Base-Backbone interact. energy: -0.796 local terms energy: -591.390230 where: bonds (distance) C4'-P energy: -109.245 bonds (distance) P-C4' energy: -122.343 flat angles C4'-P-C4' energy: -125.736 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -166.964 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1809.030015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.030015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.357163 (E_RNA) where: Base-Base interactions energy: -1257.080 where: short stacking energy: -520.517 Base-Backbone interact. energy: -4.080 local terms energy: -557.198025 where: bonds (distance) C4'-P energy: -103.218 bonds (distance) P-C4' energy: -104.644 flat angles C4'-P-C4' energy: -112.748 flat angles P-C4'-P energy: -76.191 tors. eta vs tors. theta energy: -160.397 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1674.487552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.487552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.943448 (E_RNA) where: Base-Base interactions energy: -1154.016 where: short stacking energy: -481.293 Base-Backbone interact. energy: 2.105 local terms energy: -525.032521 where: bonds (distance) C4'-P energy: -101.938 bonds (distance) P-C4' energy: -106.361 flat angles C4'-P-C4' energy: -116.980 flat angles P-C4'-P energy: -66.024 tors. eta vs tors. theta energy: -133.730 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1586.439140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.439140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.075683 (E_RNA) where: Base-Base interactions energy: -1043.459 where: short stacking energy: -438.830 Base-Backbone interact. energy: -1.993 local terms energy: -547.624247 where: bonds (distance) C4'-P energy: -107.336 bonds (distance) P-C4' energy: -120.684 flat angles C4'-P-C4' energy: -113.609 flat angles P-C4'-P energy: -79.187 tors. eta vs tors. theta energy: -126.808 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1484.027432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.027432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.422728 (E_RNA) where: Base-Base interactions energy: -985.277 where: short stacking energy: -412.639 Base-Backbone interact. energy: -1.275 local terms energy: -506.870633 where: bonds (distance) C4'-P energy: -109.052 bonds (distance) P-C4' energy: -100.997 flat angles C4'-P-C4' energy: -112.796 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -124.141 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1299.996460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.996460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.955000 (E_RNA) where: Base-Base interactions energy: -870.569 where: short stacking energy: -348.396 Base-Backbone interact. energy: -1.444 local terms energy: -456.942870 where: bonds (distance) C4'-P energy: -113.448 bonds (distance) P-C4' energy: -96.149 flat angles C4'-P-C4' energy: -81.444 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: 28.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2109.951316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.951316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.380353 (E_RNA) where: Base-Base interactions energy: -1488.733 where: short stacking energy: -599.210 Base-Backbone interact. energy: -4.381 local terms energy: -629.266355 where: bonds (distance) C4'-P energy: -112.866 bonds (distance) P-C4' energy: -122.322 flat angles C4'-P-C4' energy: -121.954 flat angles P-C4'-P energy: -86.789 tors. eta vs tors. theta energy: -185.335 Dist. restrs. and SS energy: 12.429 (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: 36 Temperature: 0.950000 Total energy: -2079.483957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.483957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.735333 (E_RNA) where: Base-Base interactions energy: -1415.033 where: short stacking energy: -579.906 Base-Backbone interact. energy: -3.310 local terms energy: -664.392853 where: bonds (distance) C4'-P energy: -121.436 bonds (distance) P-C4' energy: -131.982 flat angles C4'-P-C4' energy: -135.700 flat angles P-C4'-P energy: -80.948 tors. eta vs tors. theta energy: -194.327 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2018.683557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.009826 (E_RNA) where: Base-Base interactions energy: -1380.603 where: short stacking energy: -565.102 Base-Backbone interact. energy: -1.867 local terms energy: -638.540605 where: bonds (distance) C4'-P energy: -106.011 bonds (distance) P-C4' energy: -126.206 flat angles C4'-P-C4' energy: -140.582 flat angles P-C4'-P energy: -86.168 tors. eta vs tors. theta energy: -179.573 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1910.623184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.623184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.512955 (E_RNA) where: Base-Base interactions energy: -1292.543 where: short stacking energy: -552.066 Base-Backbone interact. energy: -0.684 local terms energy: -623.286177 where: bonds (distance) C4'-P energy: -111.952 bonds (distance) P-C4' energy: -108.566 flat angles C4'-P-C4' energy: -141.621 flat angles P-C4'-P energy: -83.842 tors. eta vs tors. theta energy: -177.305 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: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1806.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.479713 (E_RNA) where: Base-Base interactions energy: -1240.310 where: short stacking energy: -500.928 Base-Backbone interact. energy: -0.562 local terms energy: -572.607927 where: bonds (distance) C4'-P energy: -103.181 bonds (distance) P-C4' energy: -104.288 flat angles C4'-P-C4' energy: -137.645 flat angles P-C4'-P energy: -84.338 tors. eta vs tors. theta energy: -143.156 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: 36 Temperature: 1.150000 Total energy: -1773.830945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.830945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.367796 (E_RNA) where: Base-Base interactions energy: -1243.242 where: short stacking energy: -527.478 Base-Backbone interact. energy: 2.285 local terms energy: -537.411254 where: bonds (distance) C4'-P energy: -109.523 bonds (distance) P-C4' energy: -78.373 flat angles C4'-P-C4' energy: -109.105 flat angles P-C4'-P energy: -86.018 tors. eta vs tors. theta energy: -154.393 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1718.958142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.958142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.673047 (E_RNA) where: Base-Base interactions energy: -1199.286 where: short stacking energy: -475.703 Base-Backbone interact. energy: -1.578 local terms energy: -524.809568 where: bonds (distance) C4'-P energy: -101.820 bonds (distance) P-C4' energy: -84.801 flat angles C4'-P-C4' energy: -110.365 flat angles P-C4'-P energy: -78.740 tors. eta vs tors. theta energy: -149.084 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1699.113763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.113763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.595625 (E_RNA) where: Base-Base interactions energy: -1153.582 where: short stacking energy: -487.642 Base-Backbone interact. energy: -3.000 local terms energy: -551.013749 where: bonds (distance) C4'-P energy: -96.456 bonds (distance) P-C4' energy: -108.333 flat angles C4'-P-C4' energy: -124.409 flat angles P-C4'-P energy: -69.550 tors. eta vs tors. theta energy: -152.265 Dist. restrs. and SS energy: 8.482 (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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1476.090485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.090485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.596492 (E_RNA) where: Base-Base interactions energy: -1006.023 where: short stacking energy: -425.165 Base-Backbone interact. energy: -2.089 local terms energy: -481.484198 where: bonds (distance) C4'-P energy: -95.079 bonds (distance) P-C4' energy: -82.923 flat angles C4'-P-C4' energy: -115.756 flat angles P-C4'-P energy: -64.341 tors. eta vs tors. theta energy: -123.385 Dist. restrs. and SS energy: 13.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1348.105956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.105956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.604934 (E_RNA) where: Base-Base interactions energy: -922.746 where: short stacking energy: -371.533 Base-Backbone interact. energy: -1.388 local terms energy: -445.470494 where: bonds (distance) C4'-P energy: -87.270 bonds (distance) P-C4' energy: -95.590 flat angles C4'-P-C4' energy: -95.403 flat angles P-C4'-P energy: -66.423 tors. eta vs tors. theta energy: -100.785 Dist. restrs. and SS energy: 21.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2119.370711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.370711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.274149 (E_RNA) where: Base-Base interactions energy: -1471.684 where: short stacking energy: -579.920 Base-Backbone interact. energy: -2.831 local terms energy: -656.760055 where: bonds (distance) C4'-P energy: -122.055 bonds (distance) P-C4' energy: -125.663 flat angles C4'-P-C4' energy: -130.762 flat angles P-C4'-P energy: -99.648 tors. eta vs tors. theta energy: -178.633 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2061.072478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.072478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.555146 (E_RNA) where: Base-Base interactions energy: -1436.470 where: short stacking energy: -607.382 Base-Backbone interact. energy: -2.814 local terms energy: -626.271838 where: bonds (distance) C4'-P energy: -100.648 bonds (distance) P-C4' energy: -127.600 flat angles C4'-P-C4' energy: -141.290 flat angles P-C4'-P energy: -81.487 tors. eta vs tors. theta energy: -175.247 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2010.603891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.603891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.290629 (E_RNA) where: Base-Base interactions energy: -1396.853 where: short stacking energy: -577.756 Base-Backbone interact. energy: -3.616 local terms energy: -611.821757 where: bonds (distance) C4'-P energy: -116.209 bonds (distance) P-C4' energy: -99.821 flat angles C4'-P-C4' energy: -127.997 flat angles P-C4'-P energy: -82.107 tors. eta vs tors. theta energy: -185.688 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1909.111987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.111987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.150318 (E_RNA) where: Base-Base interactions energy: -1295.757 where: short stacking energy: -539.051 Base-Backbone interact. energy: 0.908 local terms energy: -618.301378 where: bonds (distance) C4'-P energy: -109.219 bonds (distance) P-C4' energy: -128.110 flat angles C4'-P-C4' energy: -122.822 flat angles P-C4'-P energy: -100.165 tors. eta vs tors. theta energy: -157.986 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1763.729177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.729177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.641686 (E_RNA) where: Base-Base interactions energy: -1200.770 where: short stacking energy: -476.547 Base-Backbone interact. energy: 3.286 local terms energy: -575.157322 where: bonds (distance) C4'-P energy: -116.813 bonds (distance) P-C4' energy: -111.488 flat angles C4'-P-C4' energy: -120.402 flat angles P-C4'-P energy: -78.847 tors. eta vs tors. theta energy: -147.607 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1792.937049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.937049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.966433 (E_RNA) where: Base-Base interactions energy: -1233.361 where: short stacking energy: -518.390 Base-Backbone interact. energy: -4.148 local terms energy: -568.457445 where: bonds (distance) C4'-P energy: -98.535 bonds (distance) P-C4' energy: -113.797 flat angles C4'-P-C4' energy: -118.815 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -153.828 Dist. restrs. and SS energy: 13.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1721.583610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.583610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.197085 (E_RNA) where: Base-Base interactions energy: -1172.619 where: short stacking energy: -498.800 Base-Backbone interact. energy: -1.922 local terms energy: -550.655504 where: bonds (distance) C4'-P energy: -115.491 bonds (distance) P-C4' energy: -82.570 flat angles C4'-P-C4' energy: -119.188 flat angles P-C4'-P energy: -84.415 tors. eta vs tors. theta energy: -148.992 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: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1648.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.322621 (E_RNA) where: Base-Base interactions energy: -1128.227 where: short stacking energy: -440.459 Base-Backbone interact. energy: -3.667 local terms energy: -525.428296 where: bonds (distance) C4'-P energy: -103.968 bonds (distance) P-C4' energy: -105.553 flat angles C4'-P-C4' energy: -104.914 flat angles P-C4'-P energy: -68.541 tors. eta vs tors. theta energy: -142.453 Dist. restrs. and SS energy: 8.999 (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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1516.769543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.769543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.700077 (E_RNA) where: Base-Base interactions energy: -1035.290 where: short stacking energy: -430.799 Base-Backbone interact. energy: -1.667 local terms energy: -491.743379 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -107.429 flat angles C4'-P-C4' energy: -116.042 flat angles P-C4'-P energy: -65.742 tors. eta vs tors. theta energy: -117.032 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1355.349000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.349000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.416226 (E_RNA) where: Base-Base interactions energy: -942.581 where: short stacking energy: -393.494 Base-Backbone interact. energy: -1.331 local terms energy: -431.504288 where: bonds (distance) C4'-P energy: -96.466 bonds (distance) P-C4' energy: -85.877 flat angles C4'-P-C4' energy: -100.836 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -100.150 Dist. restrs. and SS energy: 20.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2104.947020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.947020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.910645 (E_RNA) where: Base-Base interactions energy: -1447.629 where: short stacking energy: -613.506 Base-Backbone interact. energy: -4.265 local terms energy: -665.017023 where: bonds (distance) C4'-P energy: -115.198 bonds (distance) P-C4' energy: -114.328 flat angles C4'-P-C4' energy: -149.790 flat angles P-C4'-P energy: -98.632 tors. eta vs tors. theta energy: -187.070 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2070.860394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.503541 (E_RNA) where: Base-Base interactions energy: -1402.633 where: short stacking energy: -598.422 Base-Backbone interact. energy: -2.468 local terms energy: -669.402214 where: bonds (distance) C4'-P energy: -128.856 bonds (distance) P-C4' energy: -129.596 flat angles C4'-P-C4' energy: -130.946 flat angles P-C4'-P energy: -90.142 tors. eta vs tors. theta energy: -189.862 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: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2015.331008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.331008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.947496 (E_RNA) where: Base-Base interactions energy: -1380.035 where: short stacking energy: -586.958 Base-Backbone interact. energy: -3.243 local terms energy: -636.670240 where: bonds (distance) C4'-P energy: -117.967 bonds (distance) P-C4' energy: -105.581 flat angles C4'-P-C4' energy: -129.238 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -186.098 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1891.765839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.765839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.661441 (E_RNA) where: Base-Base interactions energy: -1281.493 where: short stacking energy: -527.831 Base-Backbone interact. energy: -1.212 local terms energy: -612.956274 where: bonds (distance) C4'-P energy: -114.682 bonds (distance) P-C4' energy: -119.277 flat angles C4'-P-C4' energy: -129.194 flat angles P-C4'-P energy: -89.524 tors. eta vs tors. theta energy: -160.281 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: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1889.425682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.425682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.525286 (E_RNA) where: Base-Base interactions energy: -1288.387 where: short stacking energy: -520.418 Base-Backbone interact. energy: 0.905 local terms energy: -606.044091 where: bonds (distance) C4'-P energy: -103.684 bonds (distance) P-C4' energy: -118.591 flat angles C4'-P-C4' energy: -132.776 flat angles P-C4'-P energy: -84.526 tors. eta vs tors. theta energy: -166.467 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1743.462448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.462448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.370025 (E_RNA) where: Base-Base interactions energy: -1189.478 where: short stacking energy: -495.672 Base-Backbone interact. energy: -1.478 local terms energy: -567.414438 where: bonds (distance) C4'-P energy: -109.928 bonds (distance) P-C4' energy: -119.586 flat angles C4'-P-C4' energy: -113.530 flat angles P-C4'-P energy: -74.047 tors. eta vs tors. theta energy: -150.324 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1709.385904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.385904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.610312 (E_RNA) where: Base-Base interactions energy: -1166.893 where: short stacking energy: -475.481 Base-Backbone interact. energy: -0.579 local terms energy: -544.138088 where: bonds (distance) C4'-P energy: -94.492 bonds (distance) P-C4' energy: -95.640 flat angles C4'-P-C4' energy: -140.254 flat angles P-C4'-P energy: -71.117 tors. eta vs tors. theta energy: -142.635 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: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1646.753750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.753750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.191345 (E_RNA) where: Base-Base interactions energy: -1160.147 where: short stacking energy: -488.560 Base-Backbone interact. energy: 2.361 local terms energy: -504.404942 where: bonds (distance) C4'-P energy: -94.594 bonds (distance) P-C4' energy: -77.545 flat angles C4'-P-C4' energy: -111.946 flat angles P-C4'-P energy: -69.155 tors. eta vs tors. theta energy: -151.165 Dist. restrs. and SS energy: 15.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1554.464699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.464699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.650015 (E_RNA) where: Base-Base interactions energy: -1029.367 where: short stacking energy: -446.370 Base-Backbone interact. energy: 1.901 local terms energy: -533.183095 where: bonds (distance) C4'-P energy: -107.557 bonds (distance) P-C4' energy: -107.845 flat angles C4'-P-C4' energy: -118.431 flat angles P-C4'-P energy: -82.002 tors. eta vs tors. theta energy: -117.348 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1355.375020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.375020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.585506 (E_RNA) where: Base-Base interactions energy: -905.342 where: short stacking energy: -388.382 Base-Backbone interact. energy: 6.795 local terms energy: -474.038416 where: bonds (distance) C4'-P energy: -85.526 bonds (distance) P-C4' energy: -105.057 flat angles C4'-P-C4' energy: -97.844 flat angles P-C4'-P energy: -62.425 tors. eta vs tors. theta energy: -123.186 Dist. restrs. and SS energy: 17.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2102.282051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.282051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.363961 (E_RNA) where: Base-Base interactions energy: -1420.390 where: short stacking energy: -598.131 Base-Backbone interact. energy: -3.111 local terms energy: -690.863367 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -131.603 flat angles C4'-P-C4' energy: -149.396 flat angles P-C4'-P energy: -105.608 tors. eta vs tors. theta energy: -184.799 Dist. restrs. and SS energy: 12.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2082.794811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.794811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.160622 (E_RNA) where: Base-Base interactions energy: -1414.327 where: short stacking energy: -600.608 Base-Backbone interact. energy: -1.108 local terms energy: -669.724881 where: bonds (distance) C4'-P energy: -120.515 bonds (distance) P-C4' energy: -121.346 flat angles C4'-P-C4' energy: -137.277 flat angles P-C4'-P energy: -95.616 tors. eta vs tors. theta energy: -194.971 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2044.372263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.372263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.735195 (E_RNA) where: Base-Base interactions energy: -1431.722 where: short stacking energy: -595.841 Base-Backbone interact. energy: 0.814 local terms energy: -616.826692 where: bonds (distance) C4'-P energy: -106.893 bonds (distance) P-C4' energy: -116.289 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -84.753 tors. eta vs tors. theta energy: -179.001 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1995.007080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.007080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.970686 (E_RNA) where: Base-Base interactions energy: -1368.725 where: short stacking energy: -591.901 Base-Backbone interact. energy: -2.424 local terms energy: -629.821592 where: bonds (distance) C4'-P energy: -99.348 bonds (distance) P-C4' energy: -124.176 flat angles C4'-P-C4' energy: -134.666 flat angles P-C4'-P energy: -81.563 tors. eta vs tors. theta energy: -190.068 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1879.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.046210 (E_RNA) where: Base-Base interactions energy: -1310.339 where: short stacking energy: -527.101 Base-Backbone interact. energy: -1.350 local terms energy: -570.357799 where: bonds (distance) C4'-P energy: -101.481 bonds (distance) P-C4' energy: -101.554 flat angles C4'-P-C4' energy: -133.405 flat angles P-C4'-P energy: -70.414 tors. eta vs tors. theta energy: -163.503 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1833.779023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.779023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.401695 (E_RNA) where: Base-Base interactions energy: -1251.937 where: short stacking energy: -493.150 Base-Backbone interact. energy: 0.588 local terms energy: -586.052727 where: bonds (distance) C4'-P energy: -102.372 bonds (distance) P-C4' energy: -118.858 flat angles C4'-P-C4' energy: -120.101 flat angles P-C4'-P energy: -95.764 tors. eta vs tors. theta energy: -148.958 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1651.478185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.478185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.836888 (E_RNA) where: Base-Base interactions energy: -1130.223 where: short stacking energy: -482.480 Base-Backbone interact. energy: -1.349 local terms energy: -534.265073 where: bonds (distance) C4'-P energy: -102.700 bonds (distance) P-C4' energy: -100.746 flat angles C4'-P-C4' energy: -112.612 flat angles P-C4'-P energy: -69.410 tors. eta vs tors. theta energy: -148.797 Dist. restrs. and SS energy: 14.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1595.690025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.690025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.902921 (E_RNA) where: Base-Base interactions energy: -1096.129 where: short stacking energy: -448.366 Base-Backbone interact. energy: 3.677 local terms energy: -516.450907 where: bonds (distance) C4'-P energy: -105.491 bonds (distance) P-C4' energy: -102.931 flat angles C4'-P-C4' energy: -106.034 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -136.337 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1570.056504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.056504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.793593 (E_RNA) where: Base-Base interactions energy: -1073.567 where: short stacking energy: -454.670 Base-Backbone interact. energy: -1.585 local terms energy: -508.641638 where: bonds (distance) C4'-P energy: -94.631 bonds (distance) P-C4' energy: -102.117 flat angles C4'-P-C4' energy: -107.080 flat angles P-C4'-P energy: -60.851 tors. eta vs tors. theta energy: -143.962 Dist. restrs. and SS energy: 13.737 (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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1415.736268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.736268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.288455 (E_RNA) where: Base-Base interactions energy: -989.283 where: short stacking energy: -405.225 Base-Backbone interact. energy: -4.157 local terms energy: -433.848082 where: bonds (distance) C4'-P energy: -115.725 bonds (distance) P-C4' energy: -61.014 flat angles C4'-P-C4' energy: -93.217 flat angles P-C4'-P energy: -54.123 tors. eta vs tors. theta energy: -109.769 Dist. restrs. and SS energy: 11.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2140.250222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.250222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.372890 (E_RNA) where: Base-Base interactions energy: -1479.473 where: short stacking energy: -611.913 Base-Backbone interact. energy: 0.226 local terms energy: -664.126137 where: bonds (distance) C4'-P energy: -118.792 bonds (distance) P-C4' energy: -110.341 flat angles C4'-P-C4' energy: -146.662 flat angles P-C4'-P energy: -100.324 tors. eta vs tors. theta energy: -188.007 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2029.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.775302 (E_RNA) where: Base-Base interactions energy: -1406.294 where: short stacking energy: -564.877 Base-Backbone interact. energy: -3.867 local terms energy: -632.614086 where: bonds (distance) C4'-P energy: -101.220 bonds (distance) P-C4' energy: -121.723 flat angles C4'-P-C4' energy: -132.800 flat angles P-C4'-P energy: -104.306 tors. eta vs tors. theta energy: -172.563 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2054.041890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.041890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.170631 (E_RNA) where: Base-Base interactions energy: -1401.493 where: short stacking energy: -599.802 Base-Backbone interact. energy: -3.610 local terms energy: -653.067833 where: bonds (distance) C4'-P energy: -101.974 bonds (distance) P-C4' energy: -128.924 flat angles C4'-P-C4' energy: -145.956 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -192.007 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1968.250069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.250069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.653672 (E_RNA) where: Base-Base interactions energy: -1356.962 where: short stacking energy: -568.347 Base-Backbone interact. energy: 2.025 local terms energy: -624.715990 where: bonds (distance) C4'-P energy: -120.192 bonds (distance) P-C4' energy: -111.550 flat angles C4'-P-C4' energy: -134.737 flat angles P-C4'-P energy: -84.959 tors. eta vs tors. theta energy: -173.279 Dist. restrs. and SS energy: 11.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1889.286417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.286417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.796359 (E_RNA) where: Base-Base interactions energy: -1273.729 where: short stacking energy: -516.131 Base-Backbone interact. energy: -1.480 local terms energy: -616.587566 where: bonds (distance) C4'-P energy: -112.773 bonds (distance) P-C4' energy: -112.974 flat angles C4'-P-C4' energy: -130.665 flat angles P-C4'-P energy: -95.021 tors. eta vs tors. theta energy: -165.154 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1809.070739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.070739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.341421 (E_RNA) where: Base-Base interactions energy: -1226.331 where: short stacking energy: -537.883 Base-Backbone interact. energy: 1.463 local terms energy: -587.473364 where: bonds (distance) C4'-P energy: -100.072 bonds (distance) P-C4' energy: -112.169 flat angles C4'-P-C4' energy: -118.142 flat angles P-C4'-P energy: -85.542 tors. eta vs tors. theta energy: -171.547 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: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1635.143849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.143849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.903474 (E_RNA) where: Base-Base interactions energy: -1129.970 where: short stacking energy: -475.454 Base-Backbone interact. energy: 0.920 local terms energy: -514.853322 where: bonds (distance) C4'-P energy: -100.942 bonds (distance) P-C4' energy: -100.733 flat angles C4'-P-C4' energy: -100.389 flat angles P-C4'-P energy: -75.578 tors. eta vs tors. theta energy: -137.213 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1554.469732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.469732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.700706 (E_RNA) where: Base-Base interactions energy: -1061.236 where: short stacking energy: -431.499 Base-Backbone interact. energy: 3.012 local terms energy: -508.476010 where: bonds (distance) C4'-P energy: -92.030 bonds (distance) P-C4' energy: -122.590 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -73.080 tors. eta vs tors. theta energy: -137.082 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1528.905910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.905910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.171364 (E_RNA) where: Base-Base interactions energy: -1033.225 where: short stacking energy: -428.602 Base-Backbone interact. energy: -3.015 local terms energy: -500.931779 where: bonds (distance) C4'-P energy: -95.393 bonds (distance) P-C4' energy: -101.406 flat angles C4'-P-C4' energy: -105.644 flat angles P-C4'-P energy: -57.439 tors. eta vs tors. theta energy: -141.050 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1383.120457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.120457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.526771 (E_RNA) where: Base-Base interactions energy: -941.188 where: short stacking energy: -376.140 Base-Backbone interact. energy: -1.094 local terms energy: -459.245361 where: bonds (distance) C4'-P energy: -104.590 bonds (distance) P-C4' energy: -103.718 flat angles C4'-P-C4' energy: -96.859 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -96.552 Dist. restrs. and SS energy: 18.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2163.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.917090 (E_RNA) where: Base-Base interactions energy: -1482.007 where: short stacking energy: -601.328 Base-Backbone interact. energy: -2.646 local terms energy: -681.264171 where: bonds (distance) C4'-P energy: -131.189 bonds (distance) P-C4' energy: -129.702 flat angles C4'-P-C4' energy: -132.939 flat angles P-C4'-P energy: -89.520 tors. eta vs tors. theta energy: -197.914 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: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2109.095303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.095303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.820789 (E_RNA) where: Base-Base interactions energy: -1472.117 where: short stacking energy: -609.859 Base-Backbone interact. energy: -0.440 local terms energy: -643.264167 where: bonds (distance) C4'-P energy: -117.271 bonds (distance) P-C4' energy: -117.215 flat angles C4'-P-C4' energy: -135.530 flat angles P-C4'-P energy: -86.281 tors. eta vs tors. theta energy: -186.967 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1986.327845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.327845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.604307 (E_RNA) where: Base-Base interactions energy: -1386.009 where: short stacking energy: -537.009 Base-Backbone interact. energy: -1.209 local terms energy: -605.386374 where: bonds (distance) C4'-P energy: -121.636 bonds (distance) P-C4' energy: -112.051 flat angles C4'-P-C4' energy: -132.968 flat angles P-C4'-P energy: -83.546 tors. eta vs tors. theta energy: -155.184 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1977.357543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.357543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.328890 (E_RNA) where: Base-Base interactions energy: -1363.949 where: short stacking energy: -583.031 Base-Backbone interact. energy: -6.420 local terms energy: -615.960200 where: bonds (distance) C4'-P energy: -120.862 bonds (distance) P-C4' energy: -98.984 flat angles C4'-P-C4' energy: -133.496 flat angles P-C4'-P energy: -86.670 tors. eta vs tors. theta energy: -175.948 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1895.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.390080 (E_RNA) where: Base-Base interactions energy: -1299.163 where: short stacking energy: -535.970 Base-Backbone interact. energy: -2.517 local terms energy: -603.709659 where: bonds (distance) C4'-P energy: -115.110 bonds (distance) P-C4' energy: -113.286 flat angles C4'-P-C4' energy: -130.606 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -168.344 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1768.077326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.077326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.618349 (E_RNA) where: Base-Base interactions energy: -1217.840 where: short stacking energy: -502.853 Base-Backbone interact. energy: -3.244 local terms energy: -548.534294 where: bonds (distance) C4'-P energy: -87.088 bonds (distance) P-C4' energy: -113.100 flat angles C4'-P-C4' energy: -115.333 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -153.273 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1717.106869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.106869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.543554 (E_RNA) where: Base-Base interactions energy: -1188.787 where: short stacking energy: -484.329 Base-Backbone interact. energy: -0.612 local terms energy: -530.144820 where: bonds (distance) C4'-P energy: -85.273 bonds (distance) P-C4' energy: -109.186 flat angles C4'-P-C4' energy: -119.859 flat angles P-C4'-P energy: -77.519 tors. eta vs tors. theta energy: -138.308 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1578.113245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.113245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.613151 (E_RNA) where: Base-Base interactions energy: -1105.104 where: short stacking energy: -452.746 Base-Backbone interact. energy: -1.406 local terms energy: -481.102738 where: bonds (distance) C4'-P energy: -89.137 bonds (distance) P-C4' energy: -87.299 flat angles C4'-P-C4' energy: -110.414 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -132.767 Dist. restrs. and SS energy: 9.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1489.981071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.616887 (E_RNA) where: Base-Base interactions energy: -1011.418 where: short stacking energy: -427.434 Base-Backbone interact. energy: -4.530 local terms energy: -490.668900 where: bonds (distance) C4'-P energy: -95.849 bonds (distance) P-C4' energy: -84.605 flat angles C4'-P-C4' energy: -104.545 flat angles P-C4'-P energy: -75.385 tors. eta vs tors. theta energy: -130.286 Dist. restrs. and SS energy: 16.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1423.180021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.180021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.171546 (E_RNA) where: Base-Base interactions energy: -970.094 where: short stacking energy: -400.393 Base-Backbone interact. energy: -2.032 local terms energy: -470.044843 where: bonds (distance) C4'-P energy: -86.128 bonds (distance) P-C4' energy: -104.141 flat angles C4'-P-C4' energy: -109.270 flat angles P-C4'-P energy: -53.755 tors. eta vs tors. theta energy: -116.751 Dist. restrs. and SS energy: 18.992 (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: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2154.331912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.331912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.310309 (E_RNA) where: Base-Base interactions energy: -1475.100 where: short stacking energy: -616.279 Base-Backbone interact. energy: 0.470 local terms energy: -683.680469 where: bonds (distance) C4'-P energy: -131.892 bonds (distance) P-C4' energy: -132.181 flat angles C4'-P-C4' energy: -139.209 flat angles P-C4'-P energy: -93.110 tors. eta vs tors. theta energy: -187.289 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2077.068506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.068506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.734904 (E_RNA) where: Base-Base interactions energy: -1436.734 where: short stacking energy: -614.679 Base-Backbone interact. energy: -1.668 local terms energy: -643.333680 where: bonds (distance) C4'-P energy: -108.663 bonds (distance) P-C4' energy: -116.989 flat angles C4'-P-C4' energy: -135.647 flat angles P-C4'-P energy: -84.636 tors. eta vs tors. theta energy: -197.399 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1996.166825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.166825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.417094 (E_RNA) where: Base-Base interactions energy: -1399.118 where: short stacking energy: -577.337 Base-Backbone interact. energy: -3.398 local terms energy: -600.901849 where: bonds (distance) C4'-P energy: -103.060 bonds (distance) P-C4' energy: -112.196 flat angles C4'-P-C4' energy: -125.461 flat angles P-C4'-P energy: -81.444 tors. eta vs tors. theta energy: -178.740 Dist. restrs. and SS energy: 7.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1942.498488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.498488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.560960 (E_RNA) where: Base-Base interactions energy: -1357.100 where: short stacking energy: -559.179 Base-Backbone interact. energy: -0.255 local terms energy: -592.205604 where: bonds (distance) C4'-P energy: -123.067 bonds (distance) P-C4' energy: -110.187 flat angles C4'-P-C4' energy: -128.551 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -167.473 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1850.031661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.031661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.932031 (E_RNA) where: Base-Base interactions energy: -1285.506 where: short stacking energy: -523.484 Base-Backbone interact. energy: -1.552 local terms energy: -566.873444 where: bonds (distance) C4'-P energy: -112.477 bonds (distance) P-C4' energy: -106.002 flat angles C4'-P-C4' energy: -110.575 flat angles P-C4'-P energy: -67.860 tors. eta vs tors. theta energy: -169.960 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1784.862448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.862448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.045916 (E_RNA) where: Base-Base interactions energy: -1219.187 where: short stacking energy: -505.270 Base-Backbone interact. energy: -1.469 local terms energy: -567.390623 where: bonds (distance) C4'-P energy: -95.187 bonds (distance) P-C4' energy: -107.832 flat angles C4'-P-C4' energy: -118.527 flat angles P-C4'-P energy: -85.916 tors. eta vs tors. theta energy: -159.928 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: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1774.708062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.708062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.056653 (E_RNA) where: Base-Base interactions energy: -1199.312 where: short stacking energy: -525.292 Base-Backbone interact. energy: 0.874 local terms energy: -579.619010 where: bonds (distance) C4'-P energy: -100.291 bonds (distance) P-C4' energy: -127.263 flat angles C4'-P-C4' energy: -124.342 flat angles P-C4'-P energy: -75.174 tors. eta vs tors. theta energy: -152.550 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1513.162312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.162312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.772576 (E_RNA) where: Base-Base interactions energy: -1032.646 where: short stacking energy: -443.667 Base-Backbone interact. energy: -0.187 local terms energy: -495.939875 where: bonds (distance) C4'-P energy: -98.568 bonds (distance) P-C4' energy: -98.195 flat angles C4'-P-C4' energy: -110.776 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -131.967 Dist. restrs. and SS energy: 15.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1520.629994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.629994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.100865 (E_RNA) where: Base-Base interactions energy: -1026.441 where: short stacking energy: -424.960 Base-Backbone interact. energy: 0.323 local terms energy: -507.983115 where: bonds (distance) C4'-P energy: -98.086 bonds (distance) P-C4' energy: -99.480 flat angles C4'-P-C4' energy: -106.270 flat angles P-C4'-P energy: -77.764 tors. eta vs tors. theta energy: -126.383 Dist. restrs. and SS energy: 13.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1356.005878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.005878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.185172 (E_RNA) where: Base-Base interactions energy: -928.801 where: short stacking energy: -376.496 Base-Backbone interact. energy: 1.968 local terms energy: -442.352272 where: bonds (distance) C4'-P energy: -88.238 bonds (distance) P-C4' energy: -83.020 flat angles C4'-P-C4' energy: -104.649 flat angles P-C4'-P energy: -68.635 tors. eta vs tors. theta energy: -97.810 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2153.236948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.236948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.032285 (E_RNA) where: Base-Base interactions energy: -1466.493 where: short stacking energy: -608.138 Base-Backbone interact. energy: -3.968 local terms energy: -684.570826 where: bonds (distance) C4'-P energy: -133.574 bonds (distance) P-C4' energy: -127.337 flat angles C4'-P-C4' energy: -141.471 flat angles P-C4'-P energy: -91.569 tors. eta vs tors. theta energy: -190.621 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2130.652813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.652813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.001532 (E_RNA) where: Base-Base interactions energy: -1480.535 where: short stacking energy: -620.631 Base-Backbone interact. energy: 1.562 local terms energy: -658.028768 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -117.986 flat angles C4'-P-C4' energy: -135.588 flat angles P-C4'-P energy: -92.336 tors. eta vs tors. theta energy: -186.916 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2014.789995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.789995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.359059 (E_RNA) where: Base-Base interactions energy: -1379.892 where: short stacking energy: -572.196 Base-Backbone interact. energy: -1.560 local terms energy: -639.907428 where: bonds (distance) C4'-P energy: -110.402 bonds (distance) P-C4' energy: -117.824 flat angles C4'-P-C4' energy: -141.473 flat angles P-C4'-P energy: -87.803 tors. eta vs tors. theta energy: -182.405 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1895.824247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.824247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.434555 (E_RNA) where: Base-Base interactions energy: -1297.593 where: short stacking energy: -551.094 Base-Backbone interact. energy: 1.227 local terms energy: -604.068316 where: bonds (distance) C4'-P energy: -111.660 bonds (distance) P-C4' energy: -112.866 flat angles C4'-P-C4' energy: -136.633 flat angles P-C4'-P energy: -71.813 tors. eta vs tors. theta energy: -171.097 Dist. restrs. and SS energy: 4.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1852.068854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.068854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.396419 (E_RNA) where: Base-Base interactions energy: -1258.344 where: short stacking energy: -509.382 Base-Backbone interact. energy: -0.179 local terms energy: -595.873515 where: bonds (distance) C4'-P energy: -104.620 bonds (distance) P-C4' energy: -115.933 flat angles C4'-P-C4' energy: -126.024 flat angles P-C4'-P energy: -91.143 tors. eta vs tors. theta energy: -158.153 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: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1816.985485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.985485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.366254 (E_RNA) where: Base-Base interactions energy: -1262.018 where: short stacking energy: -535.838 Base-Backbone interact. energy: -1.995 local terms energy: -558.353604 where: bonds (distance) C4'-P energy: -105.542 bonds (distance) P-C4' energy: -98.912 flat angles C4'-P-C4' energy: -118.271 flat angles P-C4'-P energy: -62.963 tors. eta vs tors. theta energy: -172.667 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1742.210659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.210659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.676350 (E_RNA) where: Base-Base interactions energy: -1198.137 where: short stacking energy: -491.990 Base-Backbone interact. energy: -3.755 local terms energy: -543.785105 where: bonds (distance) C4'-P energy: -108.411 bonds (distance) P-C4' energy: -123.199 flat angles C4'-P-C4' energy: -107.593 flat angles P-C4'-P energy: -64.748 tors. eta vs tors. theta energy: -139.834 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1624.047171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.047171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.139615 (E_RNA) where: Base-Base interactions energy: -1101.096 where: short stacking energy: -452.255 Base-Backbone interact. energy: -3.251 local terms energy: -525.793058 where: bonds (distance) C4'-P energy: -113.145 bonds (distance) P-C4' energy: -87.361 flat angles C4'-P-C4' energy: -116.787 flat angles P-C4'-P energy: -75.475 tors. eta vs tors. theta energy: -133.025 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1552.307111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.307111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.151829 (E_RNA) where: Base-Base interactions energy: -1058.693 where: short stacking energy: -453.352 Base-Backbone interact. energy: 0.051 local terms energy: -507.509396 where: bonds (distance) C4'-P energy: -107.887 bonds (distance) P-C4' energy: -85.203 flat angles C4'-P-C4' energy: -111.553 flat angles P-C4'-P energy: -61.656 tors. eta vs tors. theta energy: -141.210 Dist. restrs. and SS energy: 13.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1395.704916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.704916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.337443 (E_RNA) where: Base-Base interactions energy: -933.253 where: short stacking energy: -379.311 Base-Backbone interact. energy: -0.937 local terms energy: -472.147217 where: bonds (distance) C4'-P energy: -107.448 bonds (distance) P-C4' energy: -84.639 flat angles C4'-P-C4' energy: -112.521 flat angles P-C4'-P energy: -73.980 tors. eta vs tors. theta energy: -93.559 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2162.998341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.020554 (E_RNA) where: Base-Base interactions energy: -1493.801 where: short stacking energy: -611.983 Base-Backbone interact. energy: -0.485 local terms energy: -670.734066 where: bonds (distance) C4'-P energy: -116.673 bonds (distance) P-C4' energy: -121.239 flat angles C4'-P-C4' energy: -140.588 flat angles P-C4'-P energy: -99.784 tors. eta vs tors. theta energy: -192.451 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: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2113.180974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.180974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.792617 (E_RNA) where: Base-Base interactions energy: -1476.449 where: short stacking energy: -620.112 Base-Backbone interact. energy: -2.707 local terms energy: -643.637084 where: bonds (distance) C4'-P energy: -103.725 bonds (distance) P-C4' energy: -127.353 flat angles C4'-P-C4' energy: -133.529 flat angles P-C4'-P energy: -96.307 tors. eta vs tors. theta energy: -182.723 Dist. restrs. and SS energy: 9.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2042.045769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.045769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.800480 (E_RNA) where: Base-Base interactions energy: -1438.939 where: short stacking energy: -597.156 Base-Backbone interact. energy: 3.093 local terms energy: -608.954671 where: bonds (distance) C4'-P energy: -103.269 bonds (distance) P-C4' energy: -119.649 flat angles C4'-P-C4' energy: -125.705 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: -177.793 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1899.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.399698 (E_RNA) where: Base-Base interactions energy: -1302.322 where: short stacking energy: -548.515 Base-Backbone interact. energy: -1.907 local terms energy: -600.169998 where: bonds (distance) C4'-P energy: -100.764 bonds (distance) P-C4' energy: -119.815 flat angles C4'-P-C4' energy: -122.912 flat angles P-C4'-P energy: -86.732 tors. eta vs tors. theta energy: -169.948 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1871.427325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.427325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.530899 (E_RNA) where: Base-Base interactions energy: -1261.418 where: short stacking energy: -549.351 Base-Backbone interact. energy: -2.539 local terms energy: -613.574183 where: bonds (distance) C4'-P energy: -125.925 bonds (distance) P-C4' energy: -116.376 flat angles C4'-P-C4' energy: -121.849 flat angles P-C4'-P energy: -87.163 tors. eta vs tors. theta energy: -162.261 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1796.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.180870 (E_RNA) where: Base-Base interactions energy: -1244.149 where: short stacking energy: -501.760 Base-Backbone interact. energy: 1.045 local terms energy: -558.076743 where: bonds (distance) C4'-P energy: -98.521 bonds (distance) P-C4' energy: -114.517 flat angles C4'-P-C4' energy: -117.431 flat angles P-C4'-P energy: -75.365 tors. eta vs tors. theta energy: -152.242 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: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1716.541876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.541876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.434440 (E_RNA) where: Base-Base interactions energy: -1180.949 where: short stacking energy: -480.934 Base-Backbone interact. energy: 3.775 local terms energy: -543.260555 where: bonds (distance) C4'-P energy: -98.835 bonds (distance) P-C4' energy: -107.537 flat angles C4'-P-C4' energy: -118.654 flat angles P-C4'-P energy: -74.034 tors. eta vs tors. theta energy: -144.201 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1610.560224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.560224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.872358 (E_RNA) where: Base-Base interactions energy: -1108.365 where: short stacking energy: -459.447 Base-Backbone interact. energy: -3.534 local terms energy: -501.972847 where: bonds (distance) C4'-P energy: -94.839 bonds (distance) P-C4' energy: -91.832 flat angles C4'-P-C4' energy: -110.417 flat angles P-C4'-P energy: -76.872 tors. eta vs tors. theta energy: -128.013 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1483.597171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.597171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.107333 (E_RNA) where: Base-Base interactions energy: -1011.686 where: short stacking energy: -409.126 Base-Backbone interact. energy: 1.223 local terms energy: -486.643830 where: bonds (distance) C4'-P energy: -102.036 bonds (distance) P-C4' energy: -93.273 flat angles C4'-P-C4' energy: -101.722 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -123.697 Dist. restrs. and SS energy: 13.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1376.767143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.767143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.042994 (E_RNA) where: Base-Base interactions energy: -953.684 where: short stacking energy: -408.232 Base-Backbone interact. energy: 1.869 local terms energy: -441.228031 where: bonds (distance) C4'-P energy: -66.276 bonds (distance) P-C4' energy: -104.315 flat angles C4'-P-C4' energy: -96.815 flat angles P-C4'-P energy: -64.340 tors. eta vs tors. theta energy: -109.483 Dist. restrs. and SS energy: 16.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2157.809954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.809954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.614851 (E_RNA) where: Base-Base interactions energy: -1486.429 where: short stacking energy: -592.436 Base-Backbone interact. energy: -2.790 local terms energy: -672.395892 where: bonds (distance) C4'-P energy: -115.649 bonds (distance) P-C4' energy: -126.735 flat angles C4'-P-C4' energy: -142.766 flat angles P-C4'-P energy: -101.203 tors. eta vs tors. theta energy: -186.043 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2111.670393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.670393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.913378 (E_RNA) where: Base-Base interactions energy: -1450.161 where: short stacking energy: -611.094 Base-Backbone interact. energy: -3.055 local terms energy: -662.696955 where: bonds (distance) C4'-P energy: -118.026 bonds (distance) P-C4' energy: -127.370 flat angles C4'-P-C4' energy: -127.681 flat angles P-C4'-P energy: -91.782 tors. eta vs tors. theta energy: -197.840 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2045.006938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.551331 (E_RNA) where: Base-Base interactions energy: -1426.151 where: short stacking energy: -590.399 Base-Backbone interact. energy: -1.245 local terms energy: -619.155423 where: bonds (distance) C4'-P energy: -119.315 bonds (distance) P-C4' energy: -110.466 flat angles C4'-P-C4' energy: -138.998 flat angles P-C4'-P energy: -72.756 tors. eta vs tors. theta energy: -177.620 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1912.564361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.564361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.377392 (E_RNA) where: Base-Base interactions energy: -1307.178 where: short stacking energy: -554.950 Base-Backbone interact. energy: -1.851 local terms energy: -607.347714 where: bonds (distance) C4'-P energy: -124.792 bonds (distance) P-C4' energy: -114.293 flat angles C4'-P-C4' energy: -123.001 flat angles P-C4'-P energy: -77.225 tors. eta vs tors. theta energy: -168.037 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1834.684234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.684234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.838319 (E_RNA) where: Base-Base interactions energy: -1240.101 where: short stacking energy: -513.494 Base-Backbone interact. energy: -2.609 local terms energy: -597.128772 where: bonds (distance) C4'-P energy: -123.329 bonds (distance) P-C4' energy: -97.193 flat angles C4'-P-C4' energy: -136.613 flat angles P-C4'-P energy: -79.421 tors. eta vs tors. theta energy: -160.572 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1778.532209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.532209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.749276 (E_RNA) where: Base-Base interactions energy: -1231.811 where: short stacking energy: -520.007 Base-Backbone interact. energy: -2.688 local terms energy: -552.250581 where: bonds (distance) C4'-P energy: -98.200 bonds (distance) P-C4' energy: -108.023 flat angles C4'-P-C4' energy: -119.134 flat angles P-C4'-P energy: -79.143 tors. eta vs tors. theta energy: -147.752 Dist. restrs. and SS energy: 8.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1785.238986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.238986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.895360 (E_RNA) where: Base-Base interactions energy: -1236.248 where: short stacking energy: -512.498 Base-Backbone interact. energy: 0.945 local terms energy: -552.592062 where: bonds (distance) C4'-P energy: -91.196 bonds (distance) P-C4' energy: -106.368 flat angles C4'-P-C4' energy: -118.557 flat angles P-C4'-P energy: -72.366 tors. eta vs tors. theta energy: -164.106 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1574.945847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.945847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.214126 (E_RNA) where: Base-Base interactions energy: -1085.322 where: short stacking energy: -450.431 Base-Backbone interact. energy: 1.110 local terms energy: -497.001718 where: bonds (distance) C4'-P energy: -88.981 bonds (distance) P-C4' energy: -103.553 flat angles C4'-P-C4' energy: -103.648 flat angles P-C4'-P energy: -73.088 tors. eta vs tors. theta energy: -127.731 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1445.532076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.532076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.589929 (E_RNA) where: Base-Base interactions energy: -948.609 where: short stacking energy: -428.925 Base-Backbone interact. energy: -2.552 local terms energy: -515.429845 where: bonds (distance) C4'-P energy: -101.055 bonds (distance) P-C4' energy: -94.417 flat angles C4'-P-C4' energy: -123.982 flat angles P-C4'-P energy: -60.164 tors. eta vs tors. theta energy: -135.812 Dist. restrs. and SS energy: 21.058 (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: 45 Temperature: 1.350000 Total energy: -1423.339072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.339072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.560939 (E_RNA) where: Base-Base interactions energy: -963.442 where: short stacking energy: -391.397 Base-Backbone interact. energy: 0.018 local terms energy: -467.136892 where: bonds (distance) C4'-P energy: -87.105 bonds (distance) P-C4' energy: -97.362 flat angles C4'-P-C4' energy: -104.895 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -116.922 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2171.850065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.850065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.010409 (E_RNA) where: Base-Base interactions energy: -1499.799 where: short stacking energy: -617.573 Base-Backbone interact. energy: -1.697 local terms energy: -674.514392 where: bonds (distance) C4'-P energy: -106.372 bonds (distance) P-C4' energy: -129.473 flat angles C4'-P-C4' energy: -147.684 flat angles P-C4'-P energy: -96.465 tors. eta vs tors. theta energy: -194.521 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2111.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.786806 (E_RNA) where: Base-Base interactions energy: -1447.277 where: short stacking energy: -624.794 Base-Backbone interact. energy: -1.226 local terms energy: -665.283885 where: bonds (distance) C4'-P energy: -114.545 bonds (distance) P-C4' energy: -123.726 flat angles C4'-P-C4' energy: -138.081 flat angles P-C4'-P energy: -103.113 tors. eta vs tors. theta energy: -185.819 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2020.043715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.043715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.435316 (E_RNA) where: Base-Base interactions energy: -1412.941 where: short stacking energy: -582.741 Base-Backbone interact. energy: 4.604 local terms energy: -613.098336 where: bonds (distance) C4'-P energy: -111.837 bonds (distance) P-C4' energy: -107.197 flat angles C4'-P-C4' energy: -129.944 flat angles P-C4'-P energy: -92.931 tors. eta vs tors. theta energy: -171.190 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1936.738723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.738723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.142282 (E_RNA) where: Base-Base interactions energy: -1335.838 where: short stacking energy: -548.667 Base-Backbone interact. energy: -1.569 local terms energy: -604.735355 where: bonds (distance) C4'-P energy: -104.586 bonds (distance) P-C4' energy: -110.954 flat angles C4'-P-C4' energy: -139.456 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -161.414 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: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1845.559180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.559180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.529464 (E_RNA) where: Base-Base interactions energy: -1239.303 where: short stacking energy: -522.764 Base-Backbone interact. energy: -0.665 local terms energy: -612.560753 where: bonds (distance) C4'-P energy: -105.711 bonds (distance) P-C4' energy: -121.652 flat angles C4'-P-C4' energy: -130.852 flat angles P-C4'-P energy: -98.844 tors. eta vs tors. theta energy: -155.502 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1784.637337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.637337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.724587 (E_RNA) where: Base-Base interactions energy: -1204.521 where: short stacking energy: -501.467 Base-Backbone interact. energy: -1.161 local terms energy: -583.042853 where: bonds (distance) C4'-P energy: -115.081 bonds (distance) P-C4' energy: -130.917 flat angles C4'-P-C4' energy: -103.939 flat angles P-C4'-P energy: -84.401 tors. eta vs tors. theta energy: -148.705 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: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1748.631721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.631721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.995733 (E_RNA) where: Base-Base interactions energy: -1199.842 where: short stacking energy: -490.266 Base-Backbone interact. energy: 0.236 local terms energy: -552.389598 where: bonds (distance) C4'-P energy: -102.429 bonds (distance) P-C4' energy: -112.464 flat angles C4'-P-C4' energy: -124.570 flat angles P-C4'-P energy: -62.951 tors. eta vs tors. theta energy: -149.975 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1610.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.193685 (E_RNA) where: Base-Base interactions energy: -1125.927 where: short stacking energy: -468.611 Base-Backbone interact. energy: 2.460 local terms energy: -492.726968 where: bonds (distance) C4'-P energy: -101.020 bonds (distance) P-C4' energy: -91.188 flat angles C4'-P-C4' energy: -113.298 flat angles P-C4'-P energy: -63.208 tors. eta vs tors. theta energy: -124.014 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1476.977695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.977695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.426222 (E_RNA) where: Base-Base interactions energy: -961.142 where: short stacking energy: -412.036 Base-Backbone interact. energy: -2.246 local terms energy: -526.038233 where: bonds (distance) C4'-P energy: -95.479 bonds (distance) P-C4' energy: -115.782 flat angles C4'-P-C4' energy: -111.616 flat angles P-C4'-P energy: -76.741 tors. eta vs tors. theta energy: -126.420 Dist. restrs. and SS energy: 12.449 (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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1358.632278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.632278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.845496 (E_RNA) where: Base-Base interactions energy: -899.749 where: short stacking energy: -366.461 Base-Backbone interact. energy: -0.671 local terms energy: -474.425308 where: bonds (distance) C4'-P energy: -101.586 bonds (distance) P-C4' energy: -89.131 flat angles C4'-P-C4' energy: -106.173 flat angles P-C4'-P energy: -67.441 tors. eta vs tors. theta energy: -110.094 Dist. restrs. and SS energy: 16.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2145.039207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.039207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.963309 (E_RNA) where: Base-Base interactions energy: -1455.438 where: short stacking energy: -626.541 Base-Backbone interact. energy: -1.269 local terms energy: -691.256890 where: bonds (distance) C4'-P energy: -127.155 bonds (distance) P-C4' energy: -130.421 flat angles C4'-P-C4' energy: -140.481 flat angles P-C4'-P energy: -96.355 tors. eta vs tors. theta energy: -196.844 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: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2128.956791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.956791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.471450 (E_RNA) where: Base-Base interactions energy: -1480.104 where: short stacking energy: -622.446 Base-Backbone interact. energy: -4.165 local terms energy: -647.202311 where: bonds (distance) C4'-P energy: -117.384 bonds (distance) P-C4' energy: -113.831 flat angles C4'-P-C4' energy: -135.666 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -191.150 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2001.456419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.456419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.144367 (E_RNA) where: Base-Base interactions energy: -1383.817 where: short stacking energy: -564.164 Base-Backbone interact. energy: -1.938 local terms energy: -617.388859 where: bonds (distance) C4'-P energy: -112.993 bonds (distance) P-C4' energy: -109.264 flat angles C4'-P-C4' energy: -143.852 flat angles P-C4'-P energy: -86.057 tors. eta vs tors. theta energy: -165.223 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1896.853279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.853279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.346332 (E_RNA) where: Base-Base interactions energy: -1295.525 where: short stacking energy: -524.856 Base-Backbone interact. energy: -0.156 local terms energy: -607.665882 where: bonds (distance) C4'-P energy: -105.589 bonds (distance) P-C4' energy: -130.227 flat angles C4'-P-C4' energy: -124.779 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -168.645 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1852.349874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.349874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.475073 (E_RNA) where: Base-Base interactions energy: -1252.731 where: short stacking energy: -516.405 Base-Backbone interact. energy: -0.859 local terms energy: -607.885606 where: bonds (distance) C4'-P energy: -104.285 bonds (distance) P-C4' energy: -114.559 flat angles C4'-P-C4' energy: -133.149 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -166.497 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1764.698844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.698844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.827701 (E_RNA) where: Base-Base interactions energy: -1221.728 where: short stacking energy: -510.295 Base-Backbone interact. energy: -1.525 local terms energy: -543.574553 where: bonds (distance) C4'-P energy: -105.305 bonds (distance) P-C4' energy: -96.712 flat angles C4'-P-C4' energy: -124.396 flat angles P-C4'-P energy: -66.956 tors. eta vs tors. theta energy: -150.207 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1681.604123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.604123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.203609 (E_RNA) where: Base-Base interactions energy: -1137.083 where: short stacking energy: -465.794 Base-Backbone interact. energy: 3.697 local terms energy: -550.817197 where: bonds (distance) C4'-P energy: -105.832 bonds (distance) P-C4' energy: -122.153 flat angles C4'-P-C4' energy: -118.745 flat angles P-C4'-P energy: -72.830 tors. eta vs tors. theta energy: -131.258 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1632.524075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.524075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.005527 (E_RNA) where: Base-Base interactions energy: -1117.150 where: short stacking energy: -462.396 Base-Backbone interact. energy: -0.985 local terms energy: -522.870418 where: bonds (distance) C4'-P energy: -96.722 bonds (distance) P-C4' energy: -98.000 flat angles C4'-P-C4' energy: -110.992 flat angles P-C4'-P energy: -82.197 tors. eta vs tors. theta energy: -134.960 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1506.650260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.650260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.030082 (E_RNA) where: Base-Base interactions energy: -1013.350 where: short stacking energy: -430.920 Base-Backbone interact. energy: 0.555 local terms energy: -503.234702 where: bonds (distance) C4'-P energy: -106.484 bonds (distance) P-C4' energy: -106.997 flat angles C4'-P-C4' energy: -109.429 flat angles P-C4'-P energy: -68.592 tors. eta vs tors. theta energy: -111.733 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1430.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.834690 (E_RNA) where: Base-Base interactions energy: -1006.992 where: short stacking energy: -414.538 Base-Backbone interact. energy: 1.252 local terms energy: -438.094511 where: bonds (distance) C4'-P energy: -88.820 bonds (distance) P-C4' energy: -87.753 flat angles C4'-P-C4' energy: -88.367 flat angles P-C4'-P energy: -55.239 tors. eta vs tors. theta energy: -117.916 Dist. restrs. and SS energy: 13.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2150.790012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.790012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.581517 (E_RNA) where: Base-Base interactions energy: -1489.962 where: short stacking energy: -629.552 Base-Backbone interact. energy: -0.575 local terms energy: -663.044604 where: bonds (distance) C4'-P energy: -115.624 bonds (distance) P-C4' energy: -121.229 flat angles C4'-P-C4' energy: -132.899 flat angles P-C4'-P energy: -100.140 tors. eta vs tors. theta energy: -193.152 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: 48 Temperature: 0.950000 Total energy: -2119.245382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.245382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.484777 (E_RNA) where: Base-Base interactions energy: -1469.320 where: short stacking energy: -609.394 Base-Backbone interact. energy: -3.175 local terms energy: -649.989246 where: bonds (distance) C4'-P energy: -118.566 bonds (distance) P-C4' energy: -114.597 flat angles C4'-P-C4' energy: -139.965 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -186.427 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2057.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.024930 (E_RNA) where: Base-Base interactions energy: -1406.119 where: short stacking energy: -591.369 Base-Backbone interact. energy: 2.950 local terms energy: -659.855997 where: bonds (distance) C4'-P energy: -125.760 bonds (distance) P-C4' energy: -124.700 flat angles C4'-P-C4' energy: -137.955 flat angles P-C4'-P energy: -99.508 tors. eta vs tors. theta energy: -171.934 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1916.043993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.043993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.407642 (E_RNA) where: Base-Base interactions energy: -1309.765 where: short stacking energy: -549.795 Base-Backbone interact. energy: 2.066 local terms energy: -613.708660 where: bonds (distance) C4'-P energy: -107.986 bonds (distance) P-C4' energy: -99.306 flat angles C4'-P-C4' energy: -138.453 flat angles P-C4'-P energy: -93.103 tors. eta vs tors. theta energy: -174.859 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1875.715150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.715150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.781840 (E_RNA) where: Base-Base interactions energy: -1276.020 where: short stacking energy: -544.246 Base-Backbone interact. energy: 0.431 local terms energy: -605.192564 where: bonds (distance) C4'-P energy: -109.597 bonds (distance) P-C4' energy: -117.303 flat angles C4'-P-C4' energy: -120.801 flat angles P-C4'-P energy: -82.037 tors. eta vs tors. theta energy: -175.454 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1799.134037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.134037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.164752 (E_RNA) where: Base-Base interactions energy: -1193.377 where: short stacking energy: -501.284 Base-Backbone interact. energy: -1.398 local terms energy: -610.389649 where: bonds (distance) C4'-P energy: -116.727 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -132.967 flat angles P-C4'-P energy: -91.747 tors. eta vs tors. theta energy: -154.447 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1717.990024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.990024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.142146 (E_RNA) where: Base-Base interactions energy: -1189.215 where: short stacking energy: -493.025 Base-Backbone interact. energy: 0.944 local terms energy: -533.871339 where: bonds (distance) C4'-P energy: -103.067 bonds (distance) P-C4' energy: -107.720 flat angles C4'-P-C4' energy: -107.474 flat angles P-C4'-P energy: -81.540 tors. eta vs tors. theta energy: -134.071 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1603.214476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.214476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.891649 (E_RNA) where: Base-Base interactions energy: -1118.452 where: short stacking energy: -456.548 Base-Backbone interact. energy: -3.707 local terms energy: -488.732211 where: bonds (distance) C4'-P energy: -94.414 bonds (distance) P-C4' energy: -80.474 flat angles C4'-P-C4' energy: -110.606 flat angles P-C4'-P energy: -78.624 tors. eta vs tors. theta energy: -124.614 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1491.537027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.537027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.114955 (E_RNA) where: Base-Base interactions energy: -1023.346 where: short stacking energy: -409.125 Base-Backbone interact. energy: 2.443 local terms energy: -481.211921 where: bonds (distance) C4'-P energy: -90.069 bonds (distance) P-C4' energy: -97.014 flat angles C4'-P-C4' energy: -114.446 flat angles P-C4'-P energy: -71.672 tors. eta vs tors. theta energy: -108.011 Dist. restrs. and SS energy: 10.578 (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: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1364.319062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.319062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.507300 (E_RNA) where: Base-Base interactions energy: -932.450 where: short stacking energy: -388.218 Base-Backbone interact. energy: 1.468 local terms energy: -454.524695 where: bonds (distance) C4'-P energy: -91.300 bonds (distance) P-C4' energy: -81.227 flat angles C4'-P-C4' energy: -116.093 flat angles P-C4'-P energy: -68.472 tors. eta vs tors. theta energy: -97.432 Dist. restrs. and SS energy: 21.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2155.953939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.953939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.671911 (E_RNA) where: Base-Base interactions energy: -1463.739 where: short stacking energy: -611.986 Base-Backbone interact. energy: -3.734 local terms energy: -691.199566 where: bonds (distance) C4'-P energy: -138.345 bonds (distance) P-C4' energy: -127.609 flat angles C4'-P-C4' energy: -136.515 flat angles P-C4'-P energy: -90.815 tors. eta vs tors. theta energy: -197.916 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: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2150.671041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.671041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.443297 (E_RNA) where: Base-Base interactions energy: -1486.993 where: short stacking energy: -635.183 Base-Backbone interact. energy: -6.339 local terms energy: -659.110543 where: bonds (distance) C4'-P energy: -120.124 bonds (distance) P-C4' energy: -122.356 flat angles C4'-P-C4' energy: -131.744 flat angles P-C4'-P energy: -90.988 tors. eta vs tors. theta energy: -193.897 Dist. restrs. and SS energy: 1.772 (S_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: 49 Temperature: 1.000000 Total energy: -2028.766602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.766602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.560920 (E_RNA) where: Base-Base interactions energy: -1401.676 where: short stacking energy: -572.325 Base-Backbone interact. energy: -5.449 local terms energy: -623.435860 where: bonds (distance) C4'-P energy: -114.829 bonds (distance) P-C4' energy: -115.081 flat angles C4'-P-C4' energy: -131.852 flat angles P-C4'-P energy: -81.275 tors. eta vs tors. theta energy: -180.398 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1931.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.699948 (E_RNA) where: Base-Base interactions energy: -1313.480 where: short stacking energy: -576.602 Base-Backbone interact. energy: -2.457 local terms energy: -619.762726 where: bonds (distance) C4'-P energy: -94.221 bonds (distance) P-C4' energy: -123.425 flat angles C4'-P-C4' energy: -146.574 flat angles P-C4'-P energy: -81.723 tors. eta vs tors. theta energy: -173.820 Dist. restrs. and SS energy: 4.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1837.875758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.875758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.355725 (E_RNA) where: Base-Base interactions energy: -1242.524 where: short stacking energy: -515.723 Base-Backbone interact. energy: -3.869 local terms energy: -597.962703 where: bonds (distance) C4'-P energy: -126.759 bonds (distance) P-C4' energy: -117.603 flat angles C4'-P-C4' energy: -124.277 flat angles P-C4'-P energy: -79.674 tors. eta vs tors. theta energy: -149.649 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1797.972207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.972207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.740934 (E_RNA) where: Base-Base interactions energy: -1222.238 where: short stacking energy: -506.090 Base-Backbone interact. energy: -1.732 local terms energy: -578.771642 where: bonds (distance) C4'-P energy: -100.561 bonds (distance) P-C4' energy: -114.803 flat angles C4'-P-C4' energy: -127.242 flat angles P-C4'-P energy: -76.786 tors. eta vs tors. theta energy: -159.378 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1787.406034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.406034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.875894 (E_RNA) where: Base-Base interactions energy: -1233.379 where: short stacking energy: -502.265 Base-Backbone interact. energy: -1.732 local terms energy: -555.764995 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -104.757 flat angles C4'-P-C4' energy: -118.687 flat angles P-C4'-P energy: -76.955 tors. eta vs tors. theta energy: -151.456 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: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1632.182800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.182800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.392056 (E_RNA) where: Base-Base interactions energy: -1108.009 where: short stacking energy: -465.250 Base-Backbone interact. energy: 0.546 local terms energy: -530.929353 where: bonds (distance) C4'-P energy: -117.066 bonds (distance) P-C4' energy: -96.945 flat angles C4'-P-C4' energy: -116.392 flat angles P-C4'-P energy: -56.848 tors. eta vs tors. theta energy: -143.679 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1521.089194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.089194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.940914 (E_RNA) where: Base-Base interactions energy: -1020.079 where: short stacking energy: -425.887 Base-Backbone interact. energy: -2.028 local terms energy: -504.834597 where: bonds (distance) C4'-P energy: -82.188 bonds (distance) P-C4' energy: -95.795 flat angles C4'-P-C4' energy: -118.250 flat angles P-C4'-P energy: -83.573 tors. eta vs tors. theta energy: -125.029 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1371.146051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.146051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.290135 (E_RNA) where: Base-Base interactions energy: -945.936 where: short stacking energy: -425.151 Base-Backbone interact. energy: -2.060 local terms energy: -448.294104 where: bonds (distance) C4'-P energy: -99.429 bonds (distance) P-C4' energy: -88.888 flat angles C4'-P-C4' energy: -106.840 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -106.610 Dist. restrs. and SS energy: 25.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2155.223706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.223706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.085679 (E_RNA) where: Base-Base interactions energy: -1468.238 where: short stacking energy: -633.082 Base-Backbone interact. energy: -1.858 local terms energy: -688.989613 where: bonds (distance) C4'-P energy: -123.390 bonds (distance) P-C4' energy: -135.840 flat angles C4'-P-C4' energy: -147.484 flat angles P-C4'-P energy: -88.111 tors. eta vs tors. theta energy: -194.164 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2116.189988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.189988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.505462 (E_RNA) where: Base-Base interactions energy: -1445.536 where: short stacking energy: -600.341 Base-Backbone interact. energy: -3.208 local terms energy: -670.761566 where: bonds (distance) C4'-P energy: -113.231 bonds (distance) P-C4' energy: -118.677 flat angles C4'-P-C4' energy: -148.648 flat angles P-C4'-P energy: -94.915 tors. eta vs tors. theta energy: -195.291 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2022.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.322333 (E_RNA) where: Base-Base interactions energy: -1399.612 where: short stacking energy: -564.135 Base-Backbone interact. energy: -3.662 local terms energy: -622.048449 where: bonds (distance) C4'-P energy: -97.809 bonds (distance) P-C4' energy: -109.539 flat angles C4'-P-C4' energy: -144.653 flat angles P-C4'-P energy: -89.152 tors. eta vs tors. theta energy: -180.896 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: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1901.785886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.785886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.665330 (E_RNA) where: Base-Base interactions energy: -1314.255 where: short stacking energy: -549.181 Base-Backbone interact. energy: 0.925 local terms energy: -591.335880 where: bonds (distance) C4'-P energy: -125.371 bonds (distance) P-C4' energy: -94.863 flat angles C4'-P-C4' energy: -129.135 flat angles P-C4'-P energy: -76.456 tors. eta vs tors. theta energy: -165.511 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1854.204713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.204713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.853386 (E_RNA) where: Base-Base interactions energy: -1262.726 where: short stacking energy: -532.335 Base-Backbone interact. energy: -2.811 local terms energy: -591.316259 where: bonds (distance) C4'-P energy: -114.770 bonds (distance) P-C4' energy: -114.147 flat angles C4'-P-C4' energy: -123.476 flat angles P-C4'-P energy: -76.708 tors. eta vs tors. theta energy: -162.215 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1783.147501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.147501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.966210 (E_RNA) where: Base-Base interactions energy: -1214.063 where: short stacking energy: -508.013 Base-Backbone interact. energy: -1.720 local terms energy: -578.182640 where: bonds (distance) C4'-P energy: -109.511 bonds (distance) P-C4' energy: -107.031 flat angles C4'-P-C4' energy: -127.481 flat angles P-C4'-P energy: -76.249 tors. eta vs tors. theta energy: -157.911 Dist. restrs. and SS energy: 10.819 (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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1758.746949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.746949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.209650 (E_RNA) where: Base-Base interactions energy: -1218.901 where: short stacking energy: -506.056 Base-Backbone interact. energy: 0.247 local terms energy: -542.556022 where: bonds (distance) C4'-P energy: -94.190 bonds (distance) P-C4' energy: -91.612 flat angles C4'-P-C4' energy: -124.915 flat angles P-C4'-P energy: -90.115 tors. eta vs tors. theta energy: -141.725 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1570.028518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.028518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.927314 (E_RNA) where: Base-Base interactions energy: -1087.327 where: short stacking energy: -473.180 Base-Backbone interact. energy: -0.219 local terms energy: -490.381356 where: bonds (distance) C4'-P energy: -80.282 bonds (distance) P-C4' energy: -89.370 flat angles C4'-P-C4' energy: -110.038 flat angles P-C4'-P energy: -75.477 tors. eta vs tors. theta energy: -135.215 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1550.904146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.904146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.075479 (E_RNA) where: Base-Base interactions energy: -1088.740 where: short stacking energy: -443.670 Base-Backbone interact. energy: -3.041 local terms energy: -471.293748 where: bonds (distance) C4'-P energy: -86.352 bonds (distance) P-C4' energy: -86.958 flat angles C4'-P-C4' energy: -111.627 flat angles P-C4'-P energy: -52.661 tors. eta vs tors. theta energy: -133.696 Dist. restrs. and SS energy: 12.171 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1433.035252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.035252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.112861 (E_RNA) where: Base-Base interactions energy: -962.826 where: short stacking energy: -399.805 Base-Backbone interact. energy: -1.674 local terms energy: -479.612653 where: bonds (distance) C4'-P energy: -104.101 bonds (distance) P-C4' energy: -76.009 flat angles C4'-P-C4' energy: -105.648 flat angles P-C4'-P energy: -70.268 tors. eta vs tors. theta energy: -123.587 Dist. restrs. and SS energy: 11.078 (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: 51 Temperature: 0.900000 Total energy: -2178.118673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.118673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.172189 (E_RNA) where: Base-Base interactions energy: -1498.378 where: short stacking energy: -621.565 Base-Backbone interact. energy: -1.459 local terms energy: -681.335644 where: bonds (distance) C4'-P energy: -119.528 bonds (distance) P-C4' energy: -124.655 flat angles C4'-P-C4' energy: -146.954 flat angles P-C4'-P energy: -100.166 tors. eta vs tors. theta energy: -190.032 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: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2078.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.724379 (E_RNA) where: Base-Base interactions energy: -1415.794 where: short stacking energy: -604.839 Base-Backbone interact. energy: -3.207 local terms energy: -662.723030 where: bonds (distance) C4'-P energy: -129.599 bonds (distance) P-C4' energy: -109.856 flat angles C4'-P-C4' energy: -138.970 flat angles P-C4'-P energy: -98.891 tors. eta vs tors. theta energy: -185.407 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2014.954858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.954858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.473273 (E_RNA) where: Base-Base interactions energy: -1410.924 where: short stacking energy: -565.377 Base-Backbone interact. energy: 6.794 local terms energy: -613.343338 where: bonds (distance) C4'-P energy: -113.254 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -125.164 flat angles P-C4'-P energy: -87.668 tors. eta vs tors. theta energy: -173.924 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1935.217209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.217209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.004361 (E_RNA) where: Base-Base interactions energy: -1339.001 where: short stacking energy: -562.785 Base-Backbone interact. energy: -0.290 local terms energy: -604.713298 where: bonds (distance) C4'-P energy: -104.402 bonds (distance) P-C4' energy: -111.024 flat angles C4'-P-C4' energy: -123.347 flat angles P-C4'-P energy: -92.601 tors. eta vs tors. theta energy: -173.339 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1848.591344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.591344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.089406 (E_RNA) where: Base-Base interactions energy: -1255.138 where: short stacking energy: -520.352 Base-Backbone interact. energy: -0.097 local terms energy: -595.854266 where: bonds (distance) C4'-P energy: -113.064 bonds (distance) P-C4' energy: -114.215 flat angles C4'-P-C4' energy: -121.430 flat angles P-C4'-P energy: -83.481 tors. eta vs tors. theta energy: -163.663 Dist. restrs. and SS energy: 2.498 (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: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1738.401252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.401252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.728634 (E_RNA) where: Base-Base interactions energy: -1181.247 where: short stacking energy: -482.085 Base-Backbone interact. energy: -0.480 local terms energy: -561.001457 where: bonds (distance) C4'-P energy: -113.694 bonds (distance) P-C4' energy: -102.087 flat angles C4'-P-C4' energy: -122.240 flat angles P-C4'-P energy: -84.774 tors. eta vs tors. theta energy: -138.207 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1727.610727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.610727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.434798 (E_RNA) where: Base-Base interactions energy: -1190.708 where: short stacking energy: -499.634 Base-Backbone interact. energy: 0.386 local terms energy: -540.112960 where: bonds (distance) C4'-P energy: -101.641 bonds (distance) P-C4' energy: -98.274 flat angles C4'-P-C4' energy: -119.578 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -148.655 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1594.954417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.954417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.769469 (E_RNA) where: Base-Base interactions energy: -1058.389 where: short stacking energy: -439.196 Base-Backbone interact. energy: -0.369 local terms energy: -553.011375 where: bonds (distance) C4'-P energy: -100.863 bonds (distance) P-C4' energy: -118.967 flat angles C4'-P-C4' energy: -131.015 flat angles P-C4'-P energy: -75.253 tors. eta vs tors. theta energy: -126.914 Dist. restrs. and SS energy: 16.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1507.568357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.568357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.085453 (E_RNA) where: Base-Base interactions energy: -1046.497 where: short stacking energy: -434.000 Base-Backbone interact. energy: -4.239 local terms energy: -465.348847 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -100.844 flat angles C4'-P-C4' energy: -110.896 flat angles P-C4'-P energy: -64.370 tors. eta vs tors. theta energy: -122.824 Dist. restrs. and SS energy: 8.517 (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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1406.018591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.018591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.988971 (E_RNA) where: Base-Base interactions energy: -938.499 where: short stacking energy: -380.496 Base-Backbone interact. energy: -2.983 local terms energy: -480.506331 where: bonds (distance) C4'-P energy: -100.727 bonds (distance) P-C4' energy: -105.413 flat angles C4'-P-C4' energy: -108.024 flat angles P-C4'-P energy: -70.099 tors. eta vs tors. theta energy: -96.243 Dist. restrs. and SS energy: 15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2174.867238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.867238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.719665 (E_RNA) where: Base-Base interactions energy: -1508.612 where: short stacking energy: -610.744 Base-Backbone interact. energy: -2.370 local terms energy: -666.737925 where: bonds (distance) C4'-P energy: -127.088 bonds (distance) P-C4' energy: -121.479 flat angles C4'-P-C4' energy: -138.062 flat angles P-C4'-P energy: -95.792 tors. eta vs tors. theta energy: -184.317 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2083.079956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.079956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.187817 (E_RNA) where: Base-Base interactions energy: -1426.165 where: short stacking energy: -576.123 Base-Backbone interact. energy: -3.237 local terms energy: -656.785355 where: bonds (distance) C4'-P energy: -129.192 bonds (distance) P-C4' energy: -114.611 flat angles C4'-P-C4' energy: -139.063 flat angles P-C4'-P energy: -85.601 tors. eta vs tors. theta energy: -188.318 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2016.129949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.129949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.084914 (E_RNA) where: Base-Base interactions energy: -1394.843 where: short stacking energy: -558.688 Base-Backbone interact. energy: -3.545 local terms energy: -621.696562 where: bonds (distance) C4'-P energy: -118.432 bonds (distance) P-C4' energy: -119.021 flat angles C4'-P-C4' energy: -127.201 flat angles P-C4'-P energy: -89.463 tors. eta vs tors. theta energy: -167.579 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1936.806083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.806083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.925871 (E_RNA) where: Base-Base interactions energy: -1348.648 where: short stacking energy: -570.187 Base-Backbone interact. energy: -1.992 local terms energy: -590.286057 where: bonds (distance) C4'-P energy: -111.377 bonds (distance) P-C4' energy: -112.182 flat angles C4'-P-C4' energy: -124.582 flat angles P-C4'-P energy: -71.673 tors. eta vs tors. theta energy: -170.472 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1805.961665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.961665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.659568 (E_RNA) where: Base-Base interactions energy: -1262.460 where: short stacking energy: -529.810 Base-Backbone interact. energy: -1.140 local terms energy: -548.059903 where: bonds (distance) C4'-P energy: -91.579 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -122.932 flat angles P-C4'-P energy: -69.492 tors. eta vs tors. theta energy: -163.884 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1697.778183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.778183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.715639 (E_RNA) where: Base-Base interactions energy: -1172.382 where: short stacking energy: -471.210 Base-Backbone interact. energy: 2.448 local terms energy: -532.781270 where: bonds (distance) C4'-P energy: -101.042 bonds (distance) P-C4' energy: -112.920 flat angles C4'-P-C4' energy: -110.745 flat angles P-C4'-P energy: -69.861 tors. eta vs tors. theta energy: -138.214 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1708.592151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.592151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.443343 (E_RNA) where: Base-Base interactions energy: -1179.871 where: short stacking energy: -486.883 Base-Backbone interact. energy: -1.195 local terms energy: -529.377702 where: bonds (distance) C4'-P energy: -96.153 bonds (distance) P-C4' energy: -100.490 flat angles C4'-P-C4' energy: -121.927 flat angles P-C4'-P energy: -79.296 tors. eta vs tors. theta energy: -131.512 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1618.108949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.108949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.008175 (E_RNA) where: Base-Base interactions energy: -1089.636 where: short stacking energy: -462.554 Base-Backbone interact. energy: -1.376 local terms energy: -541.996401 where: bonds (distance) C4'-P energy: -103.248 bonds (distance) P-C4' energy: -100.817 flat angles C4'-P-C4' energy: -116.918 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -144.442 Dist. restrs. and SS energy: 14.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1521.864856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.864856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.479015 (E_RNA) where: Base-Base interactions energy: -1032.693 where: short stacking energy: -425.350 Base-Backbone interact. energy: -1.339 local terms energy: -499.446769 where: bonds (distance) C4'-P energy: -86.836 bonds (distance) P-C4' energy: -93.631 flat angles C4'-P-C4' energy: -115.996 flat angles P-C4'-P energy: -76.078 tors. eta vs tors. theta energy: -126.907 Dist. restrs. and SS energy: 11.614 (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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1432.035262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.035262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.791850 (E_RNA) where: Base-Base interactions energy: -962.065 where: short stacking energy: -388.045 Base-Backbone interact. energy: -2.095 local terms energy: -484.631872 where: bonds (distance) C4'-P energy: -83.250 bonds (distance) P-C4' energy: -101.614 flat angles C4'-P-C4' energy: -116.788 flat angles P-C4'-P energy: -62.025 tors. eta vs tors. theta energy: -120.955 Dist. restrs. and SS energy: 16.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2190.037442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.271988 (E_RNA) where: Base-Base interactions energy: -1520.719 where: short stacking energy: -626.441 Base-Backbone interact. energy: -3.628 local terms energy: -668.925087 where: bonds (distance) C4'-P energy: -117.213 bonds (distance) P-C4' energy: -129.100 flat angles C4'-P-C4' energy: -140.654 flat angles P-C4'-P energy: -95.892 tors. eta vs tors. theta energy: -186.066 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2102.705301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.705301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.344778 (E_RNA) where: Base-Base interactions energy: -1435.230 where: short stacking energy: -600.855 Base-Backbone interact. energy: -2.476 local terms energy: -670.637982 where: bonds (distance) C4'-P energy: -126.266 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -144.729 flat angles P-C4'-P energy: -87.430 tors. eta vs tors. theta energy: -193.445 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2046.633396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.633396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.191655 (E_RNA) where: Base-Base interactions energy: -1414.667 where: short stacking energy: -581.419 Base-Backbone interact. energy: -0.008 local terms energy: -635.516846 where: bonds (distance) C4'-P energy: -123.634 bonds (distance) P-C4' energy: -120.640 flat angles C4'-P-C4' energy: -139.855 flat angles P-C4'-P energy: -71.015 tors. eta vs tors. theta energy: -180.373 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1949.698637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.698637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.932606 (E_RNA) where: Base-Base interactions energy: -1324.079 where: short stacking energy: -525.390 Base-Backbone interact. energy: -1.341 local terms energy: -627.512979 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -115.377 flat angles C4'-P-C4' energy: -137.268 flat angles P-C4'-P energy: -86.719 tors. eta vs tors. theta energy: -165.149 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: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1831.070749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.070749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.939952 (E_RNA) where: Base-Base interactions energy: -1217.467 where: short stacking energy: -520.905 Base-Backbone interact. energy: -3.181 local terms energy: -614.291666 where: bonds (distance) C4'-P energy: -129.281 bonds (distance) P-C4' energy: -118.198 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -82.082 tors. eta vs tors. theta energy: -167.370 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1819.247835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.247835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.562318 (E_RNA) where: Base-Base interactions energy: -1258.577 where: short stacking energy: -515.196 Base-Backbone interact. energy: 2.736 local terms energy: -566.721136 where: bonds (distance) C4'-P energy: -104.101 bonds (distance) P-C4' energy: -114.331 flat angles C4'-P-C4' energy: -113.875 flat angles P-C4'-P energy: -89.599 tors. eta vs tors. theta energy: -144.815 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: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1698.475230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.475230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.395565 (E_RNA) where: Base-Base interactions energy: -1134.832 where: short stacking energy: -485.683 Base-Backbone interact. energy: -0.254 local terms energy: -572.309038 where: bonds (distance) C4'-P energy: -101.690 bonds (distance) P-C4' energy: -111.119 flat angles C4'-P-C4' energy: -122.154 flat angles P-C4'-P energy: -94.300 tors. eta vs tors. theta energy: -143.047 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1633.243377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.243377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.951225 (E_RNA) where: Base-Base interactions energy: -1100.838 where: short stacking energy: -474.193 Base-Backbone interact. energy: 1.426 local terms energy: -542.539177 where: bonds (distance) C4'-P energy: -108.265 bonds (distance) P-C4' energy: -95.056 flat angles C4'-P-C4' energy: -115.794 flat angles P-C4'-P energy: -83.329 tors. eta vs tors. theta energy: -140.096 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1549.473498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.473498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.861185 (E_RNA) where: Base-Base interactions energy: -1041.472 where: short stacking energy: -441.457 Base-Backbone interact. energy: -1.903 local terms energy: -515.486605 where: bonds (distance) C4'-P energy: -99.113 bonds (distance) P-C4' energy: -111.220 flat angles C4'-P-C4' energy: -98.511 flat angles P-C4'-P energy: -56.702 tors. eta vs tors. theta energy: -149.941 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1369.390923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.347233 (E_RNA) where: Base-Base interactions energy: -929.011 where: short stacking energy: -391.688 Base-Backbone interact. energy: -2.904 local terms energy: -460.432335 where: bonds (distance) C4'-P energy: -94.560 bonds (distance) P-C4' energy: -94.122 flat angles C4'-P-C4' energy: -116.737 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 22.956 (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: 54 Temperature: 0.900000 Total energy: -2147.977122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.977122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.471114 (E_RNA) where: Base-Base interactions energy: -1487.125 where: short stacking energy: -602.337 Base-Backbone interact. energy: 2.483 local terms energy: -665.829656 where: bonds (distance) C4'-P energy: -127.495 bonds (distance) P-C4' energy: -129.960 flat angles C4'-P-C4' energy: -140.071 flat angles P-C4'-P energy: -94.196 tors. eta vs tors. theta energy: -174.106 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2120.452710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.452710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.130964 (E_RNA) where: Base-Base interactions energy: -1474.462 where: short stacking energy: -617.133 Base-Backbone interact. energy: -0.163 local terms energy: -648.506263 where: bonds (distance) C4'-P energy: -110.381 bonds (distance) P-C4' energy: -123.250 flat angles C4'-P-C4' energy: -131.982 flat angles P-C4'-P energy: -85.231 tors. eta vs tors. theta energy: -197.662 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1983.414671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.414671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.476013 (E_RNA) where: Base-Base interactions energy: -1346.302 where: short stacking energy: -570.916 Base-Backbone interact. energy: 0.434 local terms energy: -641.608493 where: bonds (distance) C4'-P energy: -126.653 bonds (distance) P-C4' energy: -116.782 flat angles C4'-P-C4' energy: -123.208 flat angles P-C4'-P energy: -92.616 tors. eta vs tors. theta energy: -182.348 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1980.970122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.970122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.157311 (E_RNA) where: Base-Base interactions energy: -1370.268 where: short stacking energy: -562.855 Base-Backbone interact. energy: -4.316 local terms energy: -609.573679 where: bonds (distance) C4'-P energy: -124.900 bonds (distance) P-C4' energy: -111.239 flat angles C4'-P-C4' energy: -123.223 flat angles P-C4'-P energy: -71.549 tors. eta vs tors. theta energy: -178.663 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: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1846.832832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.832832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.931543 (E_RNA) where: Base-Base interactions energy: -1265.271 where: short stacking energy: -545.278 Base-Backbone interact. energy: 2.834 local terms energy: -587.494357 where: bonds (distance) C4'-P energy: -101.901 bonds (distance) P-C4' energy: -110.677 flat angles C4'-P-C4' energy: -133.195 flat angles P-C4'-P energy: -78.926 tors. eta vs tors. theta energy: -162.796 Dist. restrs. and SS energy: 3.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1799.751499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.751499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.111892 (E_RNA) where: Base-Base interactions energy: -1224.287 where: short stacking energy: -513.741 Base-Backbone interact. energy: -0.933 local terms energy: -577.892467 where: bonds (distance) C4'-P energy: -101.456 bonds (distance) P-C4' energy: -122.308 flat angles C4'-P-C4' energy: -130.593 flat angles P-C4'-P energy: -70.628 tors. eta vs tors. theta energy: -152.908 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1659.419576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.419576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.936500 (E_RNA) where: Base-Base interactions energy: -1119.570 where: short stacking energy: -476.123 Base-Backbone interact. energy: -2.974 local terms energy: -549.391693 where: bonds (distance) C4'-P energy: -99.927 bonds (distance) P-C4' energy: -121.679 flat angles C4'-P-C4' energy: -112.712 flat angles P-C4'-P energy: -69.335 tors. eta vs tors. theta energy: -145.739 Dist. restrs. and SS energy: 12.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1636.806765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.806765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.977884 (E_RNA) where: Base-Base interactions energy: -1110.106 where: short stacking energy: -449.502 Base-Backbone interact. energy: -0.393 local terms energy: -531.479070 where: bonds (distance) C4'-P energy: -96.486 bonds (distance) P-C4' energy: -113.464 flat angles C4'-P-C4' energy: -119.379 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -146.340 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1610.183049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.183049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.851237 (E_RNA) where: Base-Base interactions energy: -1071.782 where: short stacking energy: -440.213 Base-Backbone interact. energy: -3.494 local terms energy: -543.575451 where: bonds (distance) C4'-P energy: -90.809 bonds (distance) P-C4' energy: -103.464 flat angles C4'-P-C4' energy: -117.251 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -141.946 Dist. restrs. and SS energy: 8.668 (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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1404.836211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.836211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.759130 (E_RNA) where: Base-Base interactions energy: -953.878 where: short stacking energy: -374.277 Base-Backbone interact. energy: 1.256 local terms energy: -470.136958 where: bonds (distance) C4'-P energy: -89.063 bonds (distance) P-C4' energy: -100.375 flat angles C4'-P-C4' energy: -96.502 flat angles P-C4'-P energy: -59.906 tors. eta vs tors. theta energy: -124.291 Dist. restrs. and SS energy: 17.923 (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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2138.434758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.434758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.468994 (E_RNA) where: Base-Base interactions energy: -1485.110 where: short stacking energy: -612.707 Base-Backbone interact. energy: -1.515 local terms energy: -654.843117 where: bonds (distance) C4'-P energy: -113.363 bonds (distance) P-C4' energy: -115.774 flat angles C4'-P-C4' energy: -140.849 flat angles P-C4'-P energy: -91.269 tors. eta vs tors. theta energy: -193.589 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: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2114.137133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.137133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.641823 (E_RNA) where: Base-Base interactions energy: -1432.297 where: short stacking energy: -629.327 Base-Backbone interact. energy: -2.067 local terms energy: -682.278558 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -120.631 flat angles C4'-P-C4' energy: -142.258 flat angles P-C4'-P energy: -104.558 tors. eta vs tors. theta energy: -201.711 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2000.157968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.157968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.318570 (E_RNA) where: Base-Base interactions energy: -1390.423 where: short stacking energy: -584.954 Base-Backbone interact. energy: -0.316 local terms energy: -613.579621 where: bonds (distance) C4'-P energy: -100.859 bonds (distance) P-C4' energy: -111.125 flat angles C4'-P-C4' energy: -132.829 flat angles P-C4'-P energy: -88.443 tors. eta vs tors. theta energy: -180.324 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1963.597453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.597453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.187681 (E_RNA) where: Base-Base interactions energy: -1345.041 where: short stacking energy: -545.751 Base-Backbone interact. energy: 0.511 local terms energy: -622.657290 where: bonds (distance) C4'-P energy: -116.209 bonds (distance) P-C4' energy: -117.896 flat angles C4'-P-C4' energy: -135.581 flat angles P-C4'-P energy: -85.024 tors. eta vs tors. theta energy: -167.947 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: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1846.013561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.013561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.973377 (E_RNA) where: Base-Base interactions energy: -1281.811 where: short stacking energy: -553.362 Base-Backbone interact. energy: -0.933 local terms energy: -568.228926 where: bonds (distance) C4'-P energy: -95.853 bonds (distance) P-C4' energy: -101.869 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -76.630 tors. eta vs tors. theta energy: -168.828 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1775.252146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.252146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.038860 (E_RNA) where: Base-Base interactions energy: -1215.398 where: short stacking energy: -514.989 Base-Backbone interact. energy: 1.447 local terms energy: -565.088291 where: bonds (distance) C4'-P energy: -96.450 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -116.257 flat angles P-C4'-P energy: -75.202 tors. eta vs tors. theta energy: -150.603 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: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1709.929602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.929602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.106682 (E_RNA) where: Base-Base interactions energy: -1158.040 where: short stacking energy: -495.946 Base-Backbone interact. energy: -1.117 local terms energy: -556.948970 where: bonds (distance) C4'-P energy: -97.015 bonds (distance) P-C4' energy: -96.800 flat angles C4'-P-C4' energy: -116.390 flat angles P-C4'-P energy: -88.241 tors. eta vs tors. theta energy: -158.503 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1643.978578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.978578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.544803 (E_RNA) where: Base-Base interactions energy: -1099.736 where: short stacking energy: -474.081 Base-Backbone interact. energy: -1.211 local terms energy: -550.598088 where: bonds (distance) C4'-P energy: -101.334 bonds (distance) P-C4' energy: -119.629 flat angles C4'-P-C4' energy: -111.489 flat angles P-C4'-P energy: -83.545 tors. eta vs tors. theta energy: -134.601 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1563.493490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.493490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.262710 (E_RNA) where: Base-Base interactions energy: -1050.785 where: short stacking energy: -425.113 Base-Backbone interact. energy: -2.131 local terms energy: -521.346915 where: bonds (distance) C4'-P energy: -98.162 bonds (distance) P-C4' energy: -90.381 flat angles C4'-P-C4' energy: -120.734 flat angles P-C4'-P energy: -78.740 tors. eta vs tors. theta energy: -133.330 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1408.629744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.629744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.246150 (E_RNA) where: Base-Base interactions energy: -949.688 where: short stacking energy: -398.175 Base-Backbone interact. energy: 2.288 local terms energy: -470.846327 where: bonds (distance) C4'-P energy: -83.261 bonds (distance) P-C4' energy: -116.681 flat angles C4'-P-C4' energy: -105.099 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -106.511 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2156.576573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.576573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.522407 (E_RNA) where: Base-Base interactions energy: -1490.904 where: short stacking energy: -617.931 Base-Backbone interact. energy: -1.446 local terms energy: -667.171507 where: bonds (distance) C4'-P energy: -126.576 bonds (distance) P-C4' energy: -114.535 flat angles C4'-P-C4' energy: -143.817 flat angles P-C4'-P energy: -86.782 tors. eta vs tors. theta energy: -195.462 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2078.783037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.783037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.680747 (E_RNA) where: Base-Base interactions energy: -1427.366 where: short stacking energy: -601.934 Base-Backbone interact. energy: -3.460 local terms energy: -652.854100 where: bonds (distance) C4'-P energy: -115.219 bonds (distance) P-C4' energy: -114.017 flat angles C4'-P-C4' energy: -143.113 flat angles P-C4'-P energy: -92.421 tors. eta vs tors. theta energy: -188.084 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2012.888007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.888007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.975067 (E_RNA) where: Base-Base interactions energy: -1373.794 where: short stacking energy: -584.453 Base-Backbone interact. energy: -2.145 local terms energy: -644.036581 where: bonds (distance) C4'-P energy: -120.093 bonds (distance) P-C4' energy: -120.384 flat angles C4'-P-C4' energy: -124.337 flat angles P-C4'-P energy: -90.587 tors. eta vs tors. theta energy: -188.635 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1998.940212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.940212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.252885 (E_RNA) where: Base-Base interactions energy: -1382.213 where: short stacking energy: -559.452 Base-Backbone interact. energy: -3.206 local terms energy: -619.834356 where: bonds (distance) C4'-P energy: -113.002 bonds (distance) P-C4' energy: -101.096 flat angles C4'-P-C4' energy: -133.217 flat angles P-C4'-P energy: -103.691 tors. eta vs tors. theta energy: -168.828 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1839.255574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.255574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.056379 (E_RNA) where: Base-Base interactions energy: -1252.590 where: short stacking energy: -540.691 Base-Backbone interact. energy: -0.106 local terms energy: -588.360809 where: bonds (distance) C4'-P energy: -109.966 bonds (distance) P-C4' energy: -107.934 flat angles C4'-P-C4' energy: -129.623 flat angles P-C4'-P energy: -76.349 tors. eta vs tors. theta energy: -164.489 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1749.322604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.322604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.760675 (E_RNA) where: Base-Base interactions energy: -1221.575 where: short stacking energy: -516.609 Base-Backbone interact. energy: 1.060 local terms energy: -532.245908 where: bonds (distance) C4'-P energy: -105.804 bonds (distance) P-C4' energy: -100.557 flat angles C4'-P-C4' energy: -115.834 flat angles P-C4'-P energy: -62.343 tors. eta vs tors. theta energy: -147.708 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: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1683.643686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.643686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.805238 (E_RNA) where: Base-Base interactions energy: -1163.820 where: short stacking energy: -481.649 Base-Backbone interact. energy: -2.745 local terms energy: -525.239749 where: bonds (distance) C4'-P energy: -98.371 bonds (distance) P-C4' energy: -107.228 flat angles C4'-P-C4' energy: -106.594 flat angles P-C4'-P energy: -71.894 tors. eta vs tors. theta energy: -141.153 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1664.653087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.653087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.152923 (E_RNA) where: Base-Base interactions energy: -1130.214 where: short stacking energy: -466.088 Base-Backbone interact. energy: -0.066 local terms energy: -539.873801 where: bonds (distance) C4'-P energy: -98.517 bonds (distance) P-C4' energy: -97.026 flat angles C4'-P-C4' energy: -118.708 flat angles P-C4'-P energy: -71.509 tors. eta vs tors. theta energy: -154.113 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1500.691759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.691759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.781993 (E_RNA) where: Base-Base interactions energy: -1004.154 where: short stacking energy: -416.288 Base-Backbone interact. energy: -0.298 local terms energy: -510.329992 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -87.142 flat angles C4'-P-C4' energy: -117.335 flat angles P-C4'-P energy: -75.455 tors. eta vs tors. theta energy: -126.488 Dist. restrs. and SS energy: 14.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1420.635117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.635117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.355796 (E_RNA) where: Base-Base interactions energy: -974.782 where: short stacking energy: -383.679 Base-Backbone interact. energy: -1.401 local terms energy: -464.172812 where: bonds (distance) C4'-P energy: -92.176 bonds (distance) P-C4' energy: -112.777 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -49.516 tors. eta vs tors. theta energy: -100.639 Dist. restrs. and SS energy: 19.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2164.432713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.432713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.581735 (E_RNA) where: Base-Base interactions energy: -1484.451 where: short stacking energy: -602.604 Base-Backbone interact. energy: -0.474 local terms energy: -682.656081 where: bonds (distance) C4'-P energy: -125.478 bonds (distance) P-C4' energy: -131.015 flat angles C4'-P-C4' energy: -142.474 flat angles P-C4'-P energy: -95.960 tors. eta vs tors. theta energy: -187.729 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2092.302807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.302807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.141523 (E_RNA) where: Base-Base interactions energy: -1427.987 where: short stacking energy: -603.125 Base-Backbone interact. energy: -1.671 local terms energy: -664.483413 where: bonds (distance) C4'-P energy: -116.381 bonds (distance) P-C4' energy: -128.759 flat angles C4'-P-C4' energy: -133.962 flat angles P-C4'-P energy: -98.690 tors. eta vs tors. theta energy: -186.692 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1997.305659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.305659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.879273 (E_RNA) where: Base-Base interactions energy: -1356.122 where: short stacking energy: -572.232 Base-Backbone interact. energy: -1.545 local terms energy: -643.213077 where: bonds (distance) C4'-P energy: -109.197 bonds (distance) P-C4' energy: -122.371 flat angles C4'-P-C4' energy: -129.344 flat angles P-C4'-P energy: -93.899 tors. eta vs tors. theta energy: -188.403 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: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1980.779480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.475513 (E_RNA) where: Base-Base interactions energy: -1389.228 where: short stacking energy: -557.579 Base-Backbone interact. energy: 0.679 local terms energy: -595.926195 where: bonds (distance) C4'-P energy: -120.000 bonds (distance) P-C4' energy: -100.254 flat angles C4'-P-C4' energy: -136.215 flat angles P-C4'-P energy: -77.515 tors. eta vs tors. theta energy: -161.941 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1875.466349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.466349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.585717 (E_RNA) where: Base-Base interactions energy: -1293.501 where: short stacking energy: -551.379 Base-Backbone interact. energy: -4.399 local terms energy: -578.686221 where: bonds (distance) C4'-P energy: -114.430 bonds (distance) P-C4' energy: -98.144 flat angles C4'-P-C4' energy: -122.510 flat angles P-C4'-P energy: -74.488 tors. eta vs tors. theta energy: -169.114 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1746.911130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.911130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.971141 (E_RNA) where: Base-Base interactions energy: -1181.188 where: short stacking energy: -484.757 Base-Backbone interact. energy: -1.781 local terms energy: -570.002709 where: bonds (distance) C4'-P energy: -103.153 bonds (distance) P-C4' energy: -102.189 flat angles C4'-P-C4' energy: -127.637 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -150.062 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1712.708510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.708510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.142000 (E_RNA) where: Base-Base interactions energy: -1164.108 where: short stacking energy: -457.002 Base-Backbone interact. energy: 0.737 local terms energy: -557.770530 where: bonds (distance) C4'-P energy: -112.606 bonds (distance) P-C4' energy: -99.662 flat angles C4'-P-C4' energy: -121.507 flat angles P-C4'-P energy: -77.179 tors. eta vs tors. theta energy: -146.817 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1636.951769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.951769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.507846 (E_RNA) where: Base-Base interactions energy: -1126.214 where: short stacking energy: -457.175 Base-Backbone interact. energy: -2.063 local terms energy: -512.230760 where: bonds (distance) C4'-P energy: -100.151 bonds (distance) P-C4' energy: -92.857 flat angles C4'-P-C4' energy: -111.162 flat angles P-C4'-P energy: -70.695 tors. eta vs tors. theta energy: -137.366 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1556.228342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.228342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.565161 (E_RNA) where: Base-Base interactions energy: -1058.257 where: short stacking energy: -461.699 Base-Backbone interact. energy: -3.434 local terms energy: -499.874738 where: bonds (distance) C4'-P energy: -98.792 bonds (distance) P-C4' energy: -99.736 flat angles C4'-P-C4' energy: -108.555 flat angles P-C4'-P energy: -56.742 tors. eta vs tors. theta energy: -136.051 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1417.519435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.519435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.847066 (E_RNA) where: Base-Base interactions energy: -982.161 where: short stacking energy: -431.441 Base-Backbone interact. energy: -3.097 local terms energy: -451.588392 where: bonds (distance) C4'-P energy: -86.857 bonds (distance) P-C4' energy: -85.663 flat angles C4'-P-C4' energy: -103.025 flat angles P-C4'-P energy: -56.357 tors. eta vs tors. theta energy: -119.687 Dist. restrs. and SS energy: 19.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2164.304506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.304506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.967673 (E_RNA) where: Base-Base interactions energy: -1504.392 where: short stacking energy: -632.965 Base-Backbone interact. energy: 1.174 local terms energy: -664.748908 where: bonds (distance) C4'-P energy: -117.233 bonds (distance) P-C4' energy: -98.829 flat angles C4'-P-C4' energy: -142.472 flat angles P-C4'-P energy: -103.252 tors. eta vs tors. theta energy: -202.963 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2095.098249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.436299 (E_RNA) where: Base-Base interactions energy: -1417.582 where: short stacking energy: -623.931 Base-Backbone interact. energy: -2.068 local terms energy: -678.785983 where: bonds (distance) C4'-P energy: -121.283 bonds (distance) P-C4' energy: -127.654 flat angles C4'-P-C4' energy: -139.627 flat angles P-C4'-P energy: -89.737 tors. eta vs tors. theta energy: -200.485 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2087.252365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.252365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.029614 (E_RNA) where: Base-Base interactions energy: -1430.783 where: short stacking energy: -579.306 Base-Backbone interact. energy: 0.063 local terms energy: -658.309837 where: bonds (distance) C4'-P energy: -110.515 bonds (distance) P-C4' energy: -110.414 flat angles C4'-P-C4' energy: -152.573 flat angles P-C4'-P energy: -95.753 tors. eta vs tors. theta energy: -189.055 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1961.414360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.414360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.028284 (E_RNA) where: Base-Base interactions energy: -1345.164 where: short stacking energy: -603.484 Base-Backbone interact. energy: -2.854 local terms energy: -617.010802 where: bonds (distance) C4'-P energy: -115.102 bonds (distance) P-C4' energy: -102.576 flat angles C4'-P-C4' energy: -121.059 flat angles P-C4'-P energy: -85.662 tors. eta vs tors. theta energy: -192.612 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1866.838408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.838408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.580267 (E_RNA) where: Base-Base interactions energy: -1289.764 where: short stacking energy: -529.801 Base-Backbone interact. energy: -1.830 local terms energy: -577.986243 where: bonds (distance) C4'-P energy: -98.066 bonds (distance) P-C4' energy: -104.542 flat angles C4'-P-C4' energy: -124.971 flat angles P-C4'-P energy: -85.519 tors. eta vs tors. theta energy: -164.888 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1780.839117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.839117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.007016 (E_RNA) where: Base-Base interactions energy: -1231.913 where: short stacking energy: -513.953 Base-Backbone interact. energy: -4.275 local terms energy: -546.818895 where: bonds (distance) C4'-P energy: -84.837 bonds (distance) P-C4' energy: -108.061 flat angles C4'-P-C4' energy: -126.264 flat angles P-C4'-P energy: -76.236 tors. eta vs tors. theta energy: -151.421 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1695.798326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.798326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.168702 (E_RNA) where: Base-Base interactions energy: -1151.686 where: short stacking energy: -479.620 Base-Backbone interact. energy: -2.998 local terms energy: -544.485216 where: bonds (distance) C4'-P energy: -99.418 bonds (distance) P-C4' energy: -107.612 flat angles C4'-P-C4' energy: -124.161 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -145.234 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1671.618868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.618868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.630422 (E_RNA) where: Base-Base interactions energy: -1149.977 where: short stacking energy: -482.520 Base-Backbone interact. energy: -0.039 local terms energy: -533.614532 where: bonds (distance) C4'-P energy: -107.862 bonds (distance) P-C4' energy: -94.511 flat angles C4'-P-C4' energy: -109.871 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -147.375 Dist. restrs. and SS energy: 12.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1545.426959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.426959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.474085 (E_RNA) where: Base-Base interactions energy: -1060.601 where: short stacking energy: -444.301 Base-Backbone interact. energy: -1.626 local terms energy: -494.247333 where: bonds (distance) C4'-P energy: -81.559 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -105.113 flat angles P-C4'-P energy: -78.126 tors. eta vs tors. theta energy: -124.005 Dist. restrs. and SS energy: 11.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1407.458907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.458907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.634103 (E_RNA) where: Base-Base interactions energy: -949.793 where: short stacking energy: -389.248 Base-Backbone interact. energy: 0.200 local terms energy: -479.041073 where: bonds (distance) C4'-P energy: -106.596 bonds (distance) P-C4' energy: -80.544 flat angles C4'-P-C4' energy: -111.576 flat angles P-C4'-P energy: -75.114 tors. eta vs tors. theta energy: -105.211 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2171.811357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.811357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.574169 (E_RNA) where: Base-Base interactions energy: -1506.385 where: short stacking energy: -623.517 Base-Backbone interact. energy: -4.230 local terms energy: -663.958989 where: bonds (distance) C4'-P energy: -115.231 bonds (distance) P-C4' energy: -121.421 flat angles C4'-P-C4' energy: -145.662 flat angles P-C4'-P energy: -83.621 tors. eta vs tors. theta energy: -198.024 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2112.083662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.083662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.066153 (E_RNA) where: Base-Base interactions energy: -1457.486 where: short stacking energy: -611.673 Base-Backbone interact. energy: -2.506 local terms energy: -655.074659 where: bonds (distance) C4'-P energy: -109.618 bonds (distance) P-C4' energy: -125.358 flat angles C4'-P-C4' energy: -138.771 flat angles P-C4'-P energy: -95.421 tors. eta vs tors. theta energy: -185.906 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2038.891194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.891194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.438872 (E_RNA) where: Base-Base interactions energy: -1402.095 where: short stacking energy: -590.746 Base-Backbone interact. energy: 0.782 local terms energy: -640.125567 where: bonds (distance) C4'-P energy: -118.450 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -144.582 flat angles P-C4'-P energy: -87.072 tors. eta vs tors. theta energy: -178.396 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1960.779462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.779462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.388858 (E_RNA) where: Base-Base interactions energy: -1359.075 where: short stacking energy: -572.565 Base-Backbone interact. energy: -1.258 local terms energy: -604.056307 where: bonds (distance) C4'-P energy: -105.392 bonds (distance) P-C4' energy: -109.718 flat angles C4'-P-C4' energy: -135.212 flat angles P-C4'-P energy: -78.817 tors. eta vs tors. theta energy: -174.917 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1882.283949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.283949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.158293 (E_RNA) where: Base-Base interactions energy: -1278.219 where: short stacking energy: -556.573 Base-Backbone interact. energy: -2.373 local terms energy: -604.566700 where: bonds (distance) C4'-P energy: -106.940 bonds (distance) P-C4' energy: -106.419 flat angles C4'-P-C4' energy: -128.019 flat angles P-C4'-P energy: -87.952 tors. eta vs tors. theta energy: -175.237 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1853.371133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.371133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.146678 (E_RNA) where: Base-Base interactions energy: -1275.166 where: short stacking energy: -512.018 Base-Backbone interact. energy: -1.831 local terms energy: -579.149977 where: bonds (distance) C4'-P energy: -107.903 bonds (distance) P-C4' energy: -107.712 flat angles C4'-P-C4' energy: -117.933 flat angles P-C4'-P energy: -90.534 tors. eta vs tors. theta energy: -155.068 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: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1696.074258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.074258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.143220 (E_RNA) where: Base-Base interactions energy: -1159.662 where: short stacking energy: -482.613 Base-Backbone interact. energy: -0.482 local terms energy: -538.998774 where: bonds (distance) C4'-P energy: -83.105 bonds (distance) P-C4' energy: -107.785 flat angles C4'-P-C4' energy: -126.715 flat angles P-C4'-P energy: -78.688 tors. eta vs tors. theta energy: -142.706 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1610.594233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.594233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.387268 (E_RNA) where: Base-Base interactions energy: -1089.722 where: short stacking energy: -458.999 Base-Backbone interact. energy: -3.531 local terms energy: -525.134310 where: bonds (distance) C4'-P energy: -113.900 bonds (distance) P-C4' energy: -103.181 flat angles C4'-P-C4' energy: -119.714 flat angles P-C4'-P energy: -51.887 tors. eta vs tors. theta energy: -136.453 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1538.277962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.277962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.629566 (E_RNA) where: Base-Base interactions energy: -1034.324 where: short stacking energy: -433.111 Base-Backbone interact. energy: -1.473 local terms energy: -513.832300 where: bonds (distance) C4'-P energy: -102.710 bonds (distance) P-C4' energy: -90.205 flat angles C4'-P-C4' energy: -116.570 flat angles P-C4'-P energy: -74.720 tors. eta vs tors. theta energy: -129.628 Dist. restrs. and SS energy: 11.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1464.355725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.355725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.308010 (E_RNA) where: Base-Base interactions energy: -1001.364 where: short stacking energy: -413.111 Base-Backbone interact. energy: 0.083 local terms energy: -469.027116 where: bonds (distance) C4'-P energy: -94.667 bonds (distance) P-C4' energy: -103.467 flat angles C4'-P-C4' energy: -104.447 flat angles P-C4'-P energy: -57.064 tors. eta vs tors. theta energy: -109.382 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2165.970308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.970308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.752390 (E_RNA) where: Base-Base interactions energy: -1487.702 where: short stacking energy: -627.518 Base-Backbone interact. energy: -1.771 local terms energy: -678.279994 where: bonds (distance) C4'-P energy: -118.734 bonds (distance) P-C4' energy: -125.337 flat angles C4'-P-C4' energy: -144.417 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -191.838 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2126.917187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.917187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.407851 (E_RNA) where: Base-Base interactions energy: -1464.153 where: short stacking energy: -608.894 Base-Backbone interact. energy: 0.462 local terms energy: -666.716656 where: bonds (distance) C4'-P energy: -119.096 bonds (distance) P-C4' energy: -126.539 flat angles C4'-P-C4' energy: -138.136 flat angles P-C4'-P energy: -87.544 tors. eta vs tors. theta energy: -195.401 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2053.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.854420 (E_RNA) where: Base-Base interactions energy: -1407.637 where: short stacking energy: -585.580 Base-Backbone interact. energy: -0.295 local terms energy: -646.921873 where: bonds (distance) C4'-P energy: -120.276 bonds (distance) P-C4' energy: -122.157 flat angles C4'-P-C4' energy: -134.885 flat angles P-C4'-P energy: -83.317 tors. eta vs tors. theta energy: -186.288 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1977.939818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.939818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.035091 (E_RNA) where: Base-Base interactions energy: -1351.101 where: short stacking energy: -565.234 Base-Backbone interact. energy: -2.549 local terms energy: -627.384913 where: bonds (distance) C4'-P energy: -125.497 bonds (distance) P-C4' energy: -110.404 flat angles C4'-P-C4' energy: -130.133 flat angles P-C4'-P energy: -84.502 tors. eta vs tors. theta energy: -176.848 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1896.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.601822 (E_RNA) where: Base-Base interactions energy: -1292.732 where: short stacking energy: -559.769 Base-Backbone interact. energy: -1.147 local terms energy: -606.723018 where: bonds (distance) C4'-P energy: -88.004 bonds (distance) P-C4' energy: -119.259 flat angles C4'-P-C4' energy: -139.981 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -181.898 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1783.521460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.521460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.037441 (E_RNA) where: Base-Base interactions energy: -1206.229 where: short stacking energy: -513.064 Base-Backbone interact. energy: -3.114 local terms energy: -577.694735 where: bonds (distance) C4'-P energy: -121.860 bonds (distance) P-C4' energy: -100.990 flat angles C4'-P-C4' energy: -119.249 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -157.275 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: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1693.576107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.576107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.191137 (E_RNA) where: Base-Base interactions energy: -1167.373 where: short stacking energy: -486.139 Base-Backbone interact. energy: 2.512 local terms energy: -536.330232 where: bonds (distance) C4'-P energy: -104.226 bonds (distance) P-C4' energy: -92.906 flat angles C4'-P-C4' energy: -115.948 flat angles P-C4'-P energy: -73.191 tors. eta vs tors. theta energy: -150.059 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1664.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.433650 (E_RNA) where: Base-Base interactions energy: -1173.247 where: short stacking energy: -469.310 Base-Backbone interact. energy: -2.367 local terms energy: -494.819156 where: bonds (distance) C4'-P energy: -86.100 bonds (distance) P-C4' energy: -99.094 flat angles C4'-P-C4' energy: -111.252 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -141.336 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1505.807502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.807502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.045518 (E_RNA) where: Base-Base interactions energy: -1027.573 where: short stacking energy: -432.615 Base-Backbone interact. energy: -0.952 local terms energy: -488.520593 where: bonds (distance) C4'-P energy: -85.394 bonds (distance) P-C4' energy: -121.750 flat angles C4'-P-C4' energy: -103.128 flat angles P-C4'-P energy: -65.160 tors. eta vs tors. theta energy: -113.088 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1426.000585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.000585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.066297 (E_RNA) where: Base-Base interactions energy: -935.185 where: short stacking energy: -401.302 Base-Backbone interact. energy: 2.594 local terms energy: -510.475400 where: bonds (distance) C4'-P energy: -102.993 bonds (distance) P-C4' energy: -105.082 flat angles C4'-P-C4' energy: -104.277 flat angles P-C4'-P energy: -77.831 tors. eta vs tors. theta energy: -120.293 Dist. restrs. and SS energy: 17.066 (S_DIST_RNA) chem. 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: -2153.042472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.042472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.667406 (E_RNA) where: Base-Base interactions energy: -1478.509 where: short stacking energy: -628.102 Base-Backbone interact. energy: 0.036 local terms energy: -678.194607 where: bonds (distance) C4'-P energy: -115.910 bonds (distance) P-C4' energy: -139.038 flat angles C4'-P-C4' energy: -140.003 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -193.748 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: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2091.288362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.288362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.056953 (E_RNA) where: Base-Base interactions energy: -1435.204 where: short stacking energy: -632.327 Base-Backbone interact. energy: -3.049 local terms energy: -656.804502 where: bonds (distance) C4'-P energy: -109.990 bonds (distance) P-C4' energy: -115.028 flat angles C4'-P-C4' energy: -142.748 flat angles P-C4'-P energy: -91.551 tors. eta vs tors. theta energy: -197.488 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2077.355718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.355718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.452026 (E_RNA) where: Base-Base interactions energy: -1430.469 where: short stacking energy: -608.575 Base-Backbone interact. energy: -2.435 local terms energy: -648.548140 where: bonds (distance) C4'-P energy: -111.848 bonds (distance) P-C4' energy: -121.856 flat angles C4'-P-C4' energy: -145.091 flat angles P-C4'-P energy: -88.357 tors. eta vs tors. theta energy: -181.396 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1995.430118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.462079 (E_RNA) where: Base-Base interactions energy: -1343.058 where: short stacking energy: -571.636 Base-Backbone interact. energy: -2.466 local terms energy: -654.938150 where: bonds (distance) C4'-P energy: -122.554 bonds (distance) P-C4' energy: -111.145 flat angles C4'-P-C4' energy: -134.418 flat angles P-C4'-P energy: -92.899 tors. eta vs tors. theta energy: -193.922 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1898.122068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.122068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.951358 (E_RNA) where: Base-Base interactions energy: -1263.269 where: short stacking energy: -529.341 Base-Backbone interact. energy: -0.562 local terms energy: -638.119673 where: bonds (distance) C4'-P energy: -117.700 bonds (distance) P-C4' energy: -125.618 flat angles C4'-P-C4' energy: -127.259 flat angles P-C4'-P energy: -98.569 tors. eta vs tors. theta energy: -168.973 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: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1823.065557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.065557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.990079 (E_RNA) where: Base-Base interactions energy: -1263.014 where: short stacking energy: -532.490 Base-Backbone interact. energy: 0.356 local terms energy: -565.332322 where: bonds (distance) C4'-P energy: -99.804 bonds (distance) P-C4' energy: -106.759 flat angles C4'-P-C4' energy: -126.549 flat angles P-C4'-P energy: -76.707 tors. eta vs tors. theta energy: -155.514 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. 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: -1702.550781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.550781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.449960 (E_RNA) where: Base-Base interactions energy: -1163.080 where: short stacking energy: -483.130 Base-Backbone interact. energy: -0.950 local terms energy: -552.419923 where: bonds (distance) C4'-P energy: -90.078 bonds (distance) P-C4' energy: -114.881 flat angles C4'-P-C4' energy: -107.435 flat angles P-C4'-P energy: -74.254 tors. eta vs tors. theta energy: -165.772 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1642.823181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.823181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.844997 (E_RNA) where: Base-Base interactions energy: -1093.508 where: short stacking energy: -446.637 Base-Backbone interact. energy: 1.591 local terms energy: -560.927836 where: bonds (distance) C4'-P energy: -115.286 bonds (distance) P-C4' energy: -102.930 flat angles C4'-P-C4' energy: -126.673 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -152.984 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1486.852629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.852629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.644162 (E_RNA) where: Base-Base interactions energy: -997.300 where: short stacking energy: -429.323 Base-Backbone interact. energy: -1.731 local terms energy: -497.613094 where: bonds (distance) C4'-P energy: -75.455 bonds (distance) P-C4' energy: -98.801 flat angles C4'-P-C4' energy: -120.058 flat angles P-C4'-P energy: -67.572 tors. eta vs tors. theta energy: -135.727 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1404.961418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.961418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.046612 (E_RNA) where: Base-Base interactions energy: -946.666 where: short stacking energy: -397.045 Base-Backbone interact. energy: -4.521 local terms energy: -467.860260 where: bonds (distance) C4'-P energy: -97.831 bonds (distance) P-C4' energy: -104.803 flat angles C4'-P-C4' energy: -95.708 flat angles P-C4'-P energy: -62.385 tors. eta vs tors. theta energy: -107.133 Dist. restrs. and SS energy: 14.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2150.270780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.270780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.525033 (E_RNA) where: Base-Base interactions energy: -1457.211 where: short stacking energy: -618.036 Base-Backbone interact. energy: -2.376 local terms energy: -692.938155 where: bonds (distance) C4'-P energy: -118.035 bonds (distance) P-C4' energy: -131.953 flat angles C4'-P-C4' energy: -150.017 flat angles P-C4'-P energy: -88.397 tors. eta vs tors. theta energy: -204.536 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2096.057246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.057246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.582246 (E_RNA) where: Base-Base interactions energy: -1444.629 where: short stacking energy: -620.660 Base-Backbone interact. energy: 4.146 local terms energy: -658.099259 where: bonds (distance) C4'-P energy: -109.115 bonds (distance) P-C4' energy: -115.379 flat angles C4'-P-C4' energy: -140.922 flat angles P-C4'-P energy: -91.801 tors. eta vs tors. theta energy: -200.883 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2049.419661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.419661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.656873 (E_RNA) where: Base-Base interactions energy: -1417.717 where: short stacking energy: -589.751 Base-Backbone interact. energy: -3.936 local terms energy: -629.003029 where: bonds (distance) C4'-P energy: -119.392 bonds (distance) P-C4' energy: -108.808 flat angles C4'-P-C4' energy: -137.583 flat angles P-C4'-P energy: -80.832 tors. eta vs tors. theta energy: -182.387 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1986.333273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.333273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.479992 (E_RNA) where: Base-Base interactions energy: -1366.128 where: short stacking energy: -565.065 Base-Backbone interact. energy: -3.028 local terms energy: -624.323908 where: bonds (distance) C4'-P energy: -109.735 bonds (distance) P-C4' energy: -113.515 flat angles C4'-P-C4' energy: -131.919 flat angles P-C4'-P energy: -100.734 tors. eta vs tors. theta energy: -168.420 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1837.907248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.049350 (E_RNA) where: Base-Base interactions energy: -1230.009 where: short stacking energy: -512.847 Base-Backbone interact. energy: -1.667 local terms energy: -608.373065 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -126.344 flat angles C4'-P-C4' energy: -121.662 flat angles P-C4'-P energy: -85.399 tors. eta vs tors. theta energy: -164.949 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1814.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.467966 (E_RNA) where: Base-Base interactions energy: -1249.574 where: short stacking energy: -512.320 Base-Backbone interact. energy: 1.948 local terms energy: -571.842531 where: bonds (distance) C4'-P energy: -104.119 bonds (distance) P-C4' energy: -109.933 flat angles C4'-P-C4' energy: -119.202 flat angles P-C4'-P energy: -82.979 tors. eta vs tors. theta energy: -155.608 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1740.930919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.930919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.584859 (E_RNA) where: Base-Base interactions energy: -1224.632 where: short stacking energy: -492.129 Base-Backbone interact. energy: -1.655 local terms energy: -520.298157 where: bonds (distance) C4'-P energy: -91.800 bonds (distance) P-C4' energy: -101.842 flat angles C4'-P-C4' energy: -118.870 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -146.386 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1688.342874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.342874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.271770 (E_RNA) where: Base-Base interactions energy: -1158.330 where: short stacking energy: -464.523 Base-Backbone interact. energy: -1.773 local terms energy: -539.169126 where: bonds (distance) C4'-P energy: -103.856 bonds (distance) P-C4' energy: -99.719 flat angles C4'-P-C4' energy: -112.023 flat angles P-C4'-P energy: -73.991 tors. eta vs tors. theta energy: -149.580 Dist. restrs. and SS energy: 10.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1490.816073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.816073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.572189 (E_RNA) where: Base-Base interactions energy: -1005.976 where: short stacking energy: -429.199 Base-Backbone interact. energy: -1.585 local terms energy: -494.010430 where: bonds (distance) C4'-P energy: -101.720 bonds (distance) P-C4' energy: -95.353 flat angles C4'-P-C4' energy: -107.185 flat angles P-C4'-P energy: -64.692 tors. eta vs tors. theta energy: -125.061 Dist. restrs. and SS energy: 10.756 (S_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: -1419.409118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.409118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.401887 (E_RNA) where: Base-Base interactions energy: -958.957 where: short stacking energy: -407.809 Base-Backbone interact. energy: -4.182 local terms energy: -479.263354 where: bonds (distance) C4'-P energy: -85.130 bonds (distance) P-C4' energy: -104.145 flat angles C4'-P-C4' energy: -115.035 flat angles P-C4'-P energy: -63.461 tors. eta vs tors. theta energy: -111.491 Dist. restrs. and SS energy: 22.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2164.885736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.885736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.469786 (E_RNA) where: Base-Base interactions energy: -1485.800 where: short stacking energy: -605.948 Base-Backbone interact. energy: -2.429 local terms energy: -679.241109 where: bonds (distance) C4'-P energy: -124.605 bonds (distance) P-C4' energy: -125.725 flat angles C4'-P-C4' energy: -151.436 flat angles P-C4'-P energy: -89.358 tors. eta vs tors. theta energy: -188.118 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2108.073571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.073571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.226002 (E_RNA) where: Base-Base interactions energy: -1443.806 where: short stacking energy: -624.342 Base-Backbone interact. energy: -1.956 local terms energy: -664.463560 where: bonds (distance) C4'-P energy: -126.962 bonds (distance) P-C4' energy: -127.564 flat angles C4'-P-C4' energy: -139.238 flat angles P-C4'-P energy: -77.503 tors. eta vs tors. theta energy: -193.195 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: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2064.337147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.337147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.469831 (E_RNA) where: Base-Base interactions energy: -1410.213 where: short stacking energy: -585.697 Base-Backbone interact. energy: -0.072 local terms energy: -655.184455 where: bonds (distance) C4'-P energy: -115.433 bonds (distance) P-C4' energy: -121.422 flat angles C4'-P-C4' energy: -143.091 flat angles P-C4'-P energy: -79.128 tors. eta vs tors. theta energy: -196.111 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2033.306052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.306052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.535780 (E_RNA) where: Base-Base interactions energy: -1388.690 where: short stacking energy: -551.166 Base-Backbone interact. energy: -3.351 local terms energy: -644.494753 where: bonds (distance) C4'-P energy: -126.483 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -127.542 flat angles P-C4'-P energy: -92.021 tors. eta vs tors. theta energy: -175.217 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: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1890.225920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.225920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.325554 (E_RNA) where: Base-Base interactions energy: -1295.312 where: short stacking energy: -568.482 Base-Backbone interact. energy: -2.013 local terms energy: -596.000111 where: bonds (distance) C4'-P energy: -96.876 bonds (distance) P-C4' energy: -117.544 flat angles C4'-P-C4' energy: -116.679 flat angles P-C4'-P energy: -91.576 tors. eta vs tors. theta energy: -173.326 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1825.106426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.106426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.812810 (E_RNA) where: Base-Base interactions energy: -1244.029 where: short stacking energy: -527.882 Base-Backbone interact. energy: 2.141 local terms energy: -585.924161 where: bonds (distance) C4'-P energy: -99.096 bonds (distance) P-C4' energy: -108.726 flat angles C4'-P-C4' energy: -127.255 flat angles P-C4'-P energy: -87.110 tors. eta vs tors. theta energy: -163.737 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1735.755806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.755806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.535496 (E_RNA) where: Base-Base interactions energy: -1202.010 where: short stacking energy: -495.340 Base-Backbone interact. energy: 3.324 local terms energy: -545.849588 where: bonds (distance) C4'-P energy: -101.342 bonds (distance) P-C4' energy: -100.530 flat angles C4'-P-C4' energy: -114.342 flat angles P-C4'-P energy: -70.144 tors. eta vs tors. theta energy: -159.492 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1687.683379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.683379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.568737 (E_RNA) where: Base-Base interactions energy: -1165.018 where: short stacking energy: -478.891 Base-Backbone interact. energy: -3.010 local terms energy: -524.540163 where: bonds (distance) C4'-P energy: -95.023 bonds (distance) P-C4' energy: -107.731 flat angles C4'-P-C4' energy: -113.956 flat angles P-C4'-P energy: -63.647 tors. eta vs tors. theta energy: -144.183 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: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1517.326012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.326012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.751624 (E_RNA) where: Base-Base interactions energy: -1046.709 where: short stacking energy: -442.630 Base-Backbone interact. energy: 1.871 local terms energy: -475.913628 where: bonds (distance) C4'-P energy: -86.920 bonds (distance) P-C4' energy: -91.247 flat angles C4'-P-C4' energy: -105.333 flat angles P-C4'-P energy: -66.415 tors. eta vs tors. theta energy: -125.999 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1416.601239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.601239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.639291 (E_RNA) where: Base-Base interactions energy: -951.295 where: short stacking energy: -394.764 Base-Backbone interact. energy: 1.188 local terms energy: -473.531854 where: bonds (distance) C4'-P energy: -91.037 bonds (distance) P-C4' energy: -95.494 flat angles C4'-P-C4' energy: -115.657 flat angles P-C4'-P energy: -62.141 tors. eta vs tors. theta energy: -109.203 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2149.089136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.089136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.102055 (E_RNA) where: Base-Base interactions energy: -1465.048 where: short stacking energy: -620.838 Base-Backbone interact. energy: -2.916 local terms energy: -684.137865 where: bonds (distance) C4'-P energy: -130.716 bonds (distance) P-C4' energy: -121.908 flat angles C4'-P-C4' energy: -142.106 flat angles P-C4'-P energy: -97.376 tors. eta vs tors. theta energy: -192.032 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2113.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.991901 (E_RNA) where: Base-Base interactions energy: -1458.474 where: short stacking energy: -634.167 Base-Backbone interact. energy: -3.013 local terms energy: -656.504416 where: bonds (distance) C4'-P energy: -124.354 bonds (distance) P-C4' energy: -121.155 flat angles C4'-P-C4' energy: -136.880 flat angles P-C4'-P energy: -77.530 tors. eta vs tors. theta energy: -196.585 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2111.945766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.945766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.204436 (E_RNA) where: Base-Base interactions energy: -1469.756 where: short stacking energy: -591.935 Base-Backbone interact. energy: -3.422 local terms energy: -644.026238 where: bonds (distance) C4'-P energy: -109.629 bonds (distance) P-C4' energy: -116.685 flat angles C4'-P-C4' energy: -138.209 flat angles P-C4'-P energy: -101.430 tors. eta vs tors. theta energy: -178.073 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1985.451917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.451917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.901719 (E_RNA) where: Base-Base interactions energy: -1361.437 where: short stacking energy: -591.319 Base-Backbone interact. energy: -1.547 local terms energy: -624.917838 where: bonds (distance) C4'-P energy: -118.515 bonds (distance) P-C4' energy: -111.681 flat angles C4'-P-C4' energy: -126.858 flat angles P-C4'-P energy: -83.365 tors. eta vs tors. theta energy: -184.498 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1904.703793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.703793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.656342 (E_RNA) where: Base-Base interactions energy: -1310.366 where: short stacking energy: -545.392 Base-Backbone interact. energy: -2.565 local terms energy: -594.725464 where: bonds (distance) C4'-P energy: -101.517 bonds (distance) P-C4' energy: -111.536 flat angles C4'-P-C4' energy: -130.236 flat angles P-C4'-P energy: -85.502 tors. eta vs tors. theta energy: -165.934 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: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1829.563698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.563698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.754180 (E_RNA) where: Base-Base interactions energy: -1239.798 where: short stacking energy: -518.573 Base-Backbone interact. energy: 1.247 local terms energy: -592.203135 where: bonds (distance) C4'-P energy: -119.021 bonds (distance) P-C4' energy: -117.055 flat angles C4'-P-C4' energy: -125.622 flat angles P-C4'-P energy: -69.619 tors. eta vs tors. theta energy: -160.887 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1683.251785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.251785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.326619 (E_RNA) where: Base-Base interactions energy: -1117.870 where: short stacking energy: -485.511 Base-Backbone interact. energy: -3.869 local terms energy: -567.587062 where: bonds (distance) C4'-P energy: -117.084 bonds (distance) P-C4' energy: -102.053 flat angles C4'-P-C4' energy: -124.324 flat angles P-C4'-P energy: -80.890 tors. eta vs tors. theta energy: -143.236 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1649.821238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.821238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.638673 (E_RNA) where: Base-Base interactions energy: -1124.278 where: short stacking energy: -482.014 Base-Backbone interact. energy: 1.452 local terms energy: -534.812249 where: bonds (distance) C4'-P energy: -101.052 bonds (distance) P-C4' energy: -106.177 flat angles C4'-P-C4' energy: -115.047 flat angles P-C4'-P energy: -69.508 tors. eta vs tors. theta energy: -143.029 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1522.152270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.152270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.294343 (E_RNA) where: Base-Base interactions energy: -1054.374 where: short stacking energy: -425.804 Base-Backbone interact. energy: -1.567 local terms energy: -477.353278 where: bonds (distance) C4'-P energy: -91.623 bonds (distance) P-C4' energy: -99.517 flat angles C4'-P-C4' energy: -108.429 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -117.495 Dist. restrs. and SS energy: 11.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1446.276245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.276245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.176029 (E_RNA) where: Base-Base interactions energy: -953.641 where: short stacking energy: -369.456 Base-Backbone interact. energy: -1.033 local terms energy: -504.501607 where: bonds (distance) C4'-P energy: -116.441 bonds (distance) P-C4' energy: -94.480 flat angles C4'-P-C4' energy: -118.089 flat angles P-C4'-P energy: -78.052 tors. eta vs tors. theta energy: -97.440 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2155.725884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.725884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.871708 (E_RNA) where: Base-Base interactions energy: -1512.988 where: short stacking energy: -615.084 Base-Backbone interact. energy: 2.872 local terms energy: -649.756349 where: bonds (distance) C4'-P energy: -107.424 bonds (distance) P-C4' energy: -130.291 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -94.409 tors. eta vs tors. theta energy: -173.010 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: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2139.007279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.007279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.128187 (E_RNA) where: Base-Base interactions energy: -1501.332 where: short stacking energy: -601.152 Base-Backbone interact. energy: 0.601 local terms energy: -644.397385 where: bonds (distance) C4'-P energy: -126.165 bonds (distance) P-C4' energy: -106.513 flat angles C4'-P-C4' energy: -138.452 flat angles P-C4'-P energy: -89.305 tors. eta vs tors. theta energy: -183.963 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2073.344929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.344929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.163511 (E_RNA) where: Base-Base interactions energy: -1415.597 where: short stacking energy: -599.063 Base-Backbone interact. energy: -3.113 local terms energy: -658.453838 where: bonds (distance) C4'-P energy: -121.886 bonds (distance) P-C4' energy: -119.637 flat angles C4'-P-C4' energy: -142.524 flat angles P-C4'-P energy: -96.222 tors. eta vs tors. theta energy: -178.185 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1989.250614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.250614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.731693 (E_RNA) where: Base-Base interactions energy: -1358.772 where: short stacking energy: -574.465 Base-Backbone interact. energy: 1.862 local terms energy: -635.821736 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -121.541 flat angles C4'-P-C4' energy: -125.494 flat angles P-C4'-P energy: -82.876 tors. eta vs tors. theta energy: -187.495 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1869.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.777567 (E_RNA) where: Base-Base interactions energy: -1297.444 where: short stacking energy: -530.744 Base-Backbone interact. energy: -2.348 local terms energy: -571.986134 where: bonds (distance) C4'-P energy: -107.087 bonds (distance) P-C4' energy: -92.887 flat angles C4'-P-C4' energy: -134.556 flat angles P-C4'-P energy: -78.414 tors. eta vs tors. theta energy: -159.042 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1838.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.248904 (E_RNA) where: Base-Base interactions energy: -1255.111 where: short stacking energy: -513.952 Base-Backbone interact. energy: -0.766 local terms energy: -586.372658 where: bonds (distance) C4'-P energy: -110.369 bonds (distance) P-C4' energy: -98.766 flat angles C4'-P-C4' energy: -128.008 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -163.376 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1720.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.997732 (E_RNA) where: Base-Base interactions energy: -1186.971 where: short stacking energy: -486.471 Base-Backbone interact. energy: -2.498 local terms energy: -536.528356 where: bonds (distance) C4'-P energy: -94.202 bonds (distance) P-C4' energy: -104.027 flat angles C4'-P-C4' energy: -124.865 flat angles P-C4'-P energy: -62.142 tors. eta vs tors. theta energy: -151.292 Dist. restrs. and SS energy: 5.294 (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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1574.834785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.834785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.021829 (E_RNA) where: Base-Base interactions energy: -1075.329 where: short stacking energy: -445.931 Base-Backbone interact. energy: -1.938 local terms energy: -501.754950 where: bonds (distance) C4'-P energy: -89.590 bonds (distance) P-C4' energy: -99.848 flat angles C4'-P-C4' energy: -99.957 flat angles P-C4'-P energy: -73.774 tors. eta vs tors. theta energy: -138.587 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1498.512675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.512675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.512794 (E_RNA) where: Base-Base interactions energy: -1034.153 where: short stacking energy: -445.058 Base-Backbone interact. energy: 0.101 local terms energy: -476.460037 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -101.313 flat angles C4'-P-C4' energy: -108.066 flat angles P-C4'-P energy: -69.970 tors. eta vs tors. theta energy: -115.063 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1454.416388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.416388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.871508 (E_RNA) where: Base-Base interactions energy: -998.784 where: short stacking energy: -395.538 Base-Backbone interact. energy: -1.878 local terms energy: -464.209285 where: bonds (distance) C4'-P energy: -97.989 bonds (distance) P-C4' energy: -86.432 flat angles C4'-P-C4' energy: -95.428 flat angles P-C4'-P energy: -67.181 tors. eta vs tors. theta energy: -117.179 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. 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: -2148.490324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.490324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.562218 (E_RNA) where: Base-Base interactions energy: -1470.841 where: short stacking energy: -622.545 Base-Backbone interact. energy: -1.505 local terms energy: -678.216277 where: bonds (distance) C4'-P energy: -128.904 bonds (distance) P-C4' energy: -123.132 flat angles C4'-P-C4' energy: -143.487 flat angles P-C4'-P energy: -91.549 tors. eta vs tors. theta energy: -191.144 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2140.200491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.200491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.109145 (E_RNA) where: Base-Base interactions energy: -1487.034 where: short stacking energy: -581.368 Base-Backbone interact. energy: -2.280 local terms energy: -654.795898 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -120.031 flat angles C4'-P-C4' energy: -134.862 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -175.641 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2085.496229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.496229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.982110 (E_RNA) where: Base-Base interactions energy: -1459.849 where: short stacking energy: -619.414 Base-Backbone interact. energy: 5.471 local terms energy: -633.604070 where: bonds (distance) C4'-P energy: -106.464 bonds (distance) P-C4' energy: -108.373 flat angles C4'-P-C4' energy: -142.036 flat angles P-C4'-P energy: -84.484 tors. eta vs tors. theta energy: -192.247 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2047.596615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.076439 (E_RNA) where: Base-Base interactions energy: -1417.867 where: short stacking energy: -595.692 Base-Backbone interact. energy: -1.179 local terms energy: -632.029887 where: bonds (distance) C4'-P energy: -121.166 bonds (distance) P-C4' energy: -106.859 flat angles C4'-P-C4' energy: -131.913 flat angles P-C4'-P energy: -86.940 tors. eta vs tors. theta energy: -185.152 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1867.966009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.966009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.181899 (E_RNA) where: Base-Base interactions energy: -1301.106 where: short stacking energy: -566.937 Base-Backbone interact. energy: -0.555 local terms energy: -569.521840 where: bonds (distance) C4'-P energy: -81.260 bonds (distance) P-C4' energy: -123.885 flat angles C4'-P-C4' energy: -120.725 flat angles P-C4'-P energy: -82.829 tors. eta vs tors. theta energy: -160.823 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1811.041955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.041955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.489412 (E_RNA) where: Base-Base interactions energy: -1254.992 where: short stacking energy: -541.253 Base-Backbone interact. energy: -1.897 local terms energy: -557.600359 where: bonds (distance) C4'-P energy: -105.838 bonds (distance) P-C4' energy: -97.024 flat angles C4'-P-C4' energy: -113.870 flat angles P-C4'-P energy: -71.993 tors. eta vs tors. theta energy: -168.875 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1721.332795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.332795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.898332 (E_RNA) where: Base-Base interactions energy: -1173.507 where: short stacking energy: -509.443 Base-Backbone interact. energy: -3.539 local terms energy: -549.852368 where: bonds (distance) C4'-P energy: -100.321 bonds (distance) P-C4' energy: -107.131 flat angles C4'-P-C4' energy: -117.657 flat angles P-C4'-P energy: -78.554 tors. eta vs tors. theta energy: -146.190 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1613.298080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.298080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.977696 (E_RNA) where: Base-Base interactions energy: -1144.813 where: short stacking energy: -493.871 Base-Backbone interact. energy: -3.564 local terms energy: -475.599914 where: bonds (distance) C4'-P energy: -69.025 bonds (distance) P-C4' energy: -90.641 flat angles C4'-P-C4' energy: -109.899 flat angles P-C4'-P energy: -68.565 tors. eta vs tors. theta energy: -137.469 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: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1472.305126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.305126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.354573 (E_RNA) where: Base-Base interactions energy: -992.674 where: short stacking energy: -423.545 Base-Backbone interact. energy: 0.205 local terms energy: -490.885199 where: bonds (distance) C4'-P energy: -95.493 bonds (distance) P-C4' energy: -102.421 flat angles C4'-P-C4' energy: -112.379 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -108.798 Dist. restrs. and SS energy: 11.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1438.279419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.279419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.260735 (E_RNA) where: Base-Base interactions energy: -989.028 where: short stacking energy: -394.942 Base-Backbone interact. energy: -0.282 local terms energy: -456.950567 where: bonds (distance) C4'-P energy: -102.968 bonds (distance) P-C4' energy: -82.738 flat angles C4'-P-C4' energy: -90.214 flat angles P-C4'-P energy: -70.519 tors. eta vs tors. theta energy: -110.511 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2177.043806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.043806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.610702 (E_RNA) where: Base-Base interactions energy: -1517.186 where: short stacking energy: -634.191 Base-Backbone interact. energy: -3.916 local terms energy: -658.508811 where: bonds (distance) C4'-P energy: -116.749 bonds (distance) P-C4' energy: -118.999 flat angles C4'-P-C4' energy: -138.747 flat angles P-C4'-P energy: -90.385 tors. eta vs tors. theta energy: -193.629 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: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2140.031002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.031002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.040079 (E_RNA) where: Base-Base interactions energy: -1493.557 where: short stacking energy: -607.564 Base-Backbone interact. energy: -1.719 local terms energy: -647.764005 where: bonds (distance) C4'-P energy: -119.073 bonds (distance) P-C4' energy: -119.919 flat angles C4'-P-C4' energy: -139.839 flat angles P-C4'-P energy: -86.286 tors. eta vs tors. theta energy: -182.646 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: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2045.861524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.861524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.921251 (E_RNA) where: Base-Base interactions energy: -1415.923 where: short stacking energy: -621.761 Base-Backbone interact. energy: -0.264 local terms energy: -633.733622 where: bonds (distance) C4'-P energy: -99.098 bonds (distance) P-C4' energy: -124.111 flat angles C4'-P-C4' energy: -122.041 flat angles P-C4'-P energy: -96.128 tors. eta vs tors. theta energy: -192.357 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2049.810508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.810508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.848340 (E_RNA) where: Base-Base interactions energy: -1431.772 where: short stacking energy: -598.073 Base-Backbone interact. energy: -2.951 local terms energy: -619.125334 where: bonds (distance) C4'-P energy: -108.525 bonds (distance) P-C4' energy: -106.969 flat angles C4'-P-C4' energy: -133.794 flat angles P-C4'-P energy: -82.385 tors. eta vs tors. theta energy: -187.452 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1889.806112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.806112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.986060 (E_RNA) where: Base-Base interactions energy: -1286.208 where: short stacking energy: -536.554 Base-Backbone interact. energy: -0.200 local terms energy: -605.577972 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -125.285 flat angles C4'-P-C4' energy: -128.374 flat angles P-C4'-P energy: -90.420 tors. eta vs tors. theta energy: -173.777 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: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1814.029863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.029863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.905233 (E_RNA) where: Base-Base interactions energy: -1245.124 where: short stacking energy: -506.135 Base-Backbone interact. energy: 0.942 local terms energy: -573.722550 where: bonds (distance) C4'-P energy: -93.103 bonds (distance) P-C4' energy: -105.384 flat angles C4'-P-C4' energy: -128.083 flat angles P-C4'-P energy: -92.956 tors. eta vs tors. theta energy: -154.196 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: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1710.369997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.112467 (E_RNA) where: Base-Base interactions energy: -1150.642 where: short stacking energy: -501.767 Base-Backbone interact. energy: -0.885 local terms energy: -566.585592 where: bonds (distance) C4'-P energy: -113.272 bonds (distance) P-C4' energy: -103.924 flat angles C4'-P-C4' energy: -130.333 flat angles P-C4'-P energy: -79.783 tors. eta vs tors. theta energy: -139.273 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1651.004697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.004697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.519223 (E_RNA) where: Base-Base interactions energy: -1103.249 where: short stacking energy: -476.360 Base-Backbone interact. energy: -1.626 local terms energy: -551.644480 where: bonds (distance) C4'-P energy: -90.050 bonds (distance) P-C4' energy: -117.922 flat angles C4'-P-C4' energy: -135.392 flat angles P-C4'-P energy: -73.173 tors. eta vs tors. theta energy: -135.108 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1485.979489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.979489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.342648 (E_RNA) where: Base-Base interactions energy: -992.766 where: short stacking energy: -420.076 Base-Backbone interact. energy: 1.521 local terms energy: -502.097433 where: bonds (distance) C4'-P energy: -104.998 bonds (distance) P-C4' energy: -106.655 flat angles C4'-P-C4' energy: -109.012 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -123.201 Dist. restrs. and SS energy: 7.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1401.283888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.283888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.584876 (E_RNA) where: Base-Base interactions energy: -955.784 where: short stacking energy: -424.991 Base-Backbone interact. energy: 4.300 local terms energy: -459.101530 where: bonds (distance) C4'-P energy: -77.931 bonds (distance) P-C4' energy: -114.913 flat angles C4'-P-C4' energy: -96.683 flat angles P-C4'-P energy: -54.820 tors. eta vs tors. theta energy: -114.754 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: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2214.860300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.860300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.863566 (E_RNA) where: Base-Base interactions energy: -1522.968 where: short stacking energy: -603.395 Base-Backbone interact. energy: -4.068 local terms energy: -690.827839 where: bonds (distance) C4'-P energy: -126.873 bonds (distance) P-C4' energy: -115.831 flat angles C4'-P-C4' energy: -148.406 flat angles P-C4'-P energy: -107.846 tors. eta vs tors. theta energy: -191.872 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: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2125.291041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.291041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.735105 (E_RNA) where: Base-Base interactions energy: -1469.683 where: short stacking energy: -579.850 Base-Backbone interact. energy: -4.552 local terms energy: -653.499929 where: bonds (distance) C4'-P energy: -106.121 bonds (distance) P-C4' energy: -123.792 flat angles C4'-P-C4' energy: -139.849 flat angles P-C4'-P energy: -92.767 tors. eta vs tors. theta energy: -190.971 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: 68 Temperature: 1.000000 Total energy: -2090.085079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.085079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.693284 (E_RNA) where: Base-Base interactions energy: -1414.636 where: short stacking energy: -595.769 Base-Backbone interact. energy: -4.223 local terms energy: -674.834441 where: bonds (distance) C4'-P energy: -130.150 bonds (distance) P-C4' energy: -128.071 flat angles C4'-P-C4' energy: -126.389 flat angles P-C4'-P energy: -87.857 tors. eta vs tors. theta energy: -202.367 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: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2046.365739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.365739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.956060 (E_RNA) where: Base-Base interactions energy: -1420.909 where: short stacking energy: -609.028 Base-Backbone interact. energy: -0.583 local terms energy: -627.463894 where: bonds (distance) C4'-P energy: -103.929 bonds (distance) P-C4' energy: -119.089 flat angles C4'-P-C4' energy: -124.151 flat angles P-C4'-P energy: -88.430 tors. eta vs tors. theta energy: -191.865 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1883.126704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.126704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.722057 (E_RNA) where: Base-Base interactions energy: -1286.500 where: short stacking energy: -517.084 Base-Backbone interact. energy: -1.878 local terms energy: -599.343934 where: bonds (distance) C4'-P energy: -117.174 bonds (distance) P-C4' energy: -112.740 flat angles C4'-P-C4' energy: -128.142 flat angles P-C4'-P energy: -89.843 tors. eta vs tors. theta energy: -151.445 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1825.898322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.898322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.931896 (E_RNA) where: Base-Base interactions energy: -1247.230 where: short stacking energy: -517.094 Base-Backbone interact. energy: -1.999 local terms energy: -578.702874 where: bonds (distance) C4'-P energy: -94.735 bonds (distance) P-C4' energy: -127.229 flat angles C4'-P-C4' energy: -112.374 flat angles P-C4'-P energy: -74.962 tors. eta vs tors. theta energy: -169.403 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1698.597621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.889706 (E_RNA) where: Base-Base interactions energy: -1163.641 where: short stacking energy: -476.353 Base-Backbone interact. energy: -1.809 local terms energy: -543.440011 where: bonds (distance) C4'-P energy: -103.891 bonds (distance) P-C4' energy: -115.338 flat angles C4'-P-C4' energy: -102.384 flat angles P-C4'-P energy: -76.162 tors. eta vs tors. theta energy: -145.664 Dist. restrs. and SS energy: 10.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1625.822625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.822625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.508027 (E_RNA) where: Base-Base interactions energy: -1131.037 where: short stacking energy: -470.358 Base-Backbone interact. energy: -1.153 local terms energy: -497.318376 where: bonds (distance) C4'-P energy: -86.771 bonds (distance) P-C4' energy: -95.810 flat angles C4'-P-C4' energy: -110.503 flat angles P-C4'-P energy: -66.964 tors. eta vs tors. theta energy: -137.270 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1501.783191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.783191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.575644 (E_RNA) where: Base-Base interactions energy: -1034.721 where: short stacking energy: -435.659 Base-Backbone interact. energy: 3.543 local terms energy: -475.397849 where: bonds (distance) C4'-P energy: -84.963 bonds (distance) P-C4' energy: -86.103 flat angles C4'-P-C4' energy: -110.002 flat angles P-C4'-P energy: -85.358 tors. eta vs tors. theta energy: -108.972 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1464.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.079865 (E_RNA) where: Base-Base interactions energy: -984.745 where: short stacking energy: -392.885 Base-Backbone interact. energy: 2.078 local terms energy: -492.412754 where: bonds (distance) C4'-P energy: -93.057 bonds (distance) P-C4' energy: -101.446 flat angles C4'-P-C4' energy: -108.993 flat angles P-C4'-P energy: -76.669 tors. eta vs tors. theta energy: -112.247 Dist. restrs. and SS energy: 10.187 (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: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2218.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.610003 (E_RNA) where: Base-Base interactions energy: -1538.097 where: short stacking energy: -631.415 Base-Backbone interact. energy: -2.569 local terms energy: -681.943659 where: bonds (distance) C4'-P energy: -127.747 bonds (distance) P-C4' energy: -127.796 flat angles C4'-P-C4' energy: -141.179 flat angles P-C4'-P energy: -95.508 tors. eta vs tors. theta energy: -189.713 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2104.642513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.642513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.295133 (E_RNA) where: Base-Base interactions energy: -1445.100 where: short stacking energy: -609.285 Base-Backbone interact. energy: -3.267 local terms energy: -658.927888 where: bonds (distance) C4'-P energy: -119.709 bonds (distance) P-C4' energy: -125.938 flat angles C4'-P-C4' energy: -130.825 flat angles P-C4'-P energy: -89.244 tors. eta vs tors. theta energy: -193.211 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2050.286368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.286368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.792150 (E_RNA) where: Base-Base interactions energy: -1407.572 where: short stacking energy: -591.144 Base-Backbone interact. energy: 0.521 local terms energy: -645.741359 where: bonds (distance) C4'-P energy: -115.106 bonds (distance) P-C4' energy: -111.979 flat angles C4'-P-C4' energy: -135.825 flat angles P-C4'-P energy: -96.639 tors. eta vs tors. theta energy: -186.193 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: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2018.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.019169 (E_RNA) where: Base-Base interactions energy: -1385.642 where: short stacking energy: -582.146 Base-Backbone interact. energy: -1.273 local terms energy: -638.104723 where: bonds (distance) C4'-P energy: -116.858 bonds (distance) P-C4' energy: -117.112 flat angles C4'-P-C4' energy: -136.136 flat angles P-C4'-P energy: -79.914 tors. eta vs tors. theta energy: -188.085 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1861.861481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.861481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.477809 (E_RNA) where: Base-Base interactions energy: -1282.896 where: short stacking energy: -536.643 Base-Backbone interact. energy: -2.788 local terms energy: -579.793571 where: bonds (distance) C4'-P energy: -108.564 bonds (distance) P-C4' energy: -110.625 flat angles C4'-P-C4' energy: -124.589 flat angles P-C4'-P energy: -83.122 tors. eta vs tors. theta energy: -152.894 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1855.726768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.726768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.023134 (E_RNA) where: Base-Base interactions energy: -1262.571 where: short stacking energy: -538.323 Base-Backbone interact. energy: -0.036 local terms energy: -595.416058 where: bonds (distance) C4'-P energy: -108.181 bonds (distance) P-C4' energy: -110.407 flat angles C4'-P-C4' energy: -127.857 flat angles P-C4'-P energy: -86.082 tors. eta vs tors. theta energy: -162.889 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1722.317512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.317512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.508838 (E_RNA) where: Base-Base interactions energy: -1152.710 where: short stacking energy: -485.725 Base-Backbone interact. energy: 0.065 local terms energy: -579.864218 where: bonds (distance) C4'-P energy: -105.091 bonds (distance) P-C4' energy: -131.498 flat angles C4'-P-C4' energy: -121.417 flat angles P-C4'-P energy: -76.490 tors. eta vs tors. theta energy: -145.369 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1600.685135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.685135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.840952 (E_RNA) where: Base-Base interactions energy: -1115.018 where: short stacking energy: -479.282 Base-Backbone interact. energy: 5.790 local terms energy: -497.613075 where: bonds (distance) C4'-P energy: -86.377 bonds (distance) P-C4' energy: -99.927 flat angles C4'-P-C4' energy: -108.364 flat angles P-C4'-P energy: -67.127 tors. eta vs tors. theta energy: -135.818 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1476.283078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.283078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.331044 (E_RNA) where: Base-Base interactions energy: -1018.736 where: short stacking energy: -394.671 Base-Backbone interact. energy: 3.222 local terms energy: -468.817399 where: bonds (distance) C4'-P energy: -82.780 bonds (distance) P-C4' energy: -94.590 flat angles C4'-P-C4' energy: -115.094 flat angles P-C4'-P energy: -62.580 tors. eta vs tors. theta energy: -113.774 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1482.277837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.277837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.597266 (E_RNA) where: Base-Base interactions energy: -1036.379 where: short stacking energy: -456.126 Base-Backbone interact. energy: 5.161 local terms energy: -466.378667 where: bonds (distance) C4'-P energy: -92.212 bonds (distance) P-C4' energy: -88.045 flat angles C4'-P-C4' energy: -102.512 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -125.092 Dist. restrs. and SS energy: 15.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2208.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.117716 (E_RNA) where: Base-Base interactions energy: -1539.075 where: short stacking energy: -611.770 Base-Backbone interact. energy: 0.618 local terms energy: -673.660112 where: bonds (distance) C4'-P energy: -131.830 bonds (distance) P-C4' energy: -118.838 flat angles C4'-P-C4' energy: -149.937 flat angles P-C4'-P energy: -86.122 tors. eta vs tors. theta energy: -186.934 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2122.534820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.534820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.512598 (E_RNA) where: Base-Base interactions energy: -1459.475 where: short stacking energy: -619.735 Base-Backbone interact. energy: -1.126 local terms energy: -664.911858 where: bonds (distance) C4'-P energy: -110.008 bonds (distance) P-C4' energy: -134.148 flat angles C4'-P-C4' energy: -142.691 flat angles P-C4'-P energy: -92.149 tors. eta vs tors. theta energy: -185.915 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: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2062.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.487859 (E_RNA) where: Base-Base interactions energy: -1433.556 where: short stacking energy: -609.157 Base-Backbone interact. energy: -4.466 local terms energy: -626.465754 where: bonds (distance) C4'-P energy: -106.183 bonds (distance) P-C4' energy: -101.923 flat angles C4'-P-C4' energy: -140.777 flat angles P-C4'-P energy: -93.288 tors. eta vs tors. theta energy: -184.296 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2045.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.061116 (E_RNA) where: Base-Base interactions energy: -1442.170 where: short stacking energy: -588.976 Base-Backbone interact. energy: -1.579 local terms energy: -604.312642 where: bonds (distance) C4'-P energy: -90.379 bonds (distance) P-C4' energy: -111.451 flat angles C4'-P-C4' energy: -132.553 flat angles P-C4'-P energy: -86.986 tors. eta vs tors. theta energy: -182.944 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1973.415514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.415514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.995265 (E_RNA) where: Base-Base interactions energy: -1369.709 where: short stacking energy: -582.450 Base-Backbone interact. energy: 2.169 local terms energy: -608.455422 where: bonds (distance) C4'-P energy: -100.644 bonds (distance) P-C4' energy: -111.491 flat angles C4'-P-C4' energy: -115.216 flat angles P-C4'-P energy: -98.828 tors. eta vs tors. theta energy: -182.276 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: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1823.626451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.626451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.410509 (E_RNA) where: Base-Base interactions energy: -1271.611 where: short stacking energy: -509.643 Base-Backbone interact. energy: -2.453 local terms energy: -552.346799 where: bonds (distance) C4'-P energy: -91.927 bonds (distance) P-C4' energy: -110.597 flat angles C4'-P-C4' energy: -126.545 flat angles P-C4'-P energy: -70.106 tors. eta vs tors. theta energy: -153.171 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1744.385431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.385431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.677332 (E_RNA) where: Base-Base interactions energy: -1207.660 where: short stacking energy: -511.427 Base-Backbone interact. energy: 6.117 local terms energy: -550.134491 where: bonds (distance) C4'-P energy: -101.022 bonds (distance) P-C4' energy: -96.667 flat angles C4'-P-C4' energy: -129.107 flat angles P-C4'-P energy: -69.109 tors. eta vs tors. theta energy: -154.229 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1616.442945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.442945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.708618 (E_RNA) where: Base-Base interactions energy: -1088.670 where: short stacking energy: -466.816 Base-Backbone interact. energy: -0.522 local terms energy: -533.516465 where: bonds (distance) C4'-P energy: -99.451 bonds (distance) P-C4' energy: -102.904 flat angles C4'-P-C4' energy: -95.917 flat angles P-C4'-P energy: -86.008 tors. eta vs tors. theta energy: -149.236 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1582.923771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.923771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.563123 (E_RNA) where: Base-Base interactions energy: -1053.847 where: short stacking energy: -462.979 Base-Backbone interact. energy: -0.839 local terms energy: -536.877014 where: bonds (distance) C4'-P energy: -100.762 bonds (distance) P-C4' energy: -104.837 flat angles C4'-P-C4' energy: -119.688 flat angles P-C4'-P energy: -76.271 tors. eta vs tors. theta energy: -135.319 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1339.559903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.559903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.868492 (E_RNA) where: Base-Base interactions energy: -891.388 where: short stacking energy: -364.043 Base-Backbone interact. energy: -1.318 local terms energy: -457.162278 where: bonds (distance) C4'-P energy: -79.060 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -111.405 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -105.658 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2189.775959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.775959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.950993 (E_RNA) where: Base-Base interactions energy: -1516.840 where: short stacking energy: -603.138 Base-Backbone interact. energy: -4.822 local terms energy: -672.289028 where: bonds (distance) C4'-P energy: -117.682 bonds (distance) P-C4' energy: -128.281 flat angles C4'-P-C4' energy: -137.157 flat angles P-C4'-P energy: -104.852 tors. eta vs tors. theta energy: -184.317 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2111.351845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.351845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.056765 (E_RNA) where: Base-Base interactions energy: -1461.493 where: short stacking energy: -611.611 Base-Backbone interact. energy: -2.794 local terms energy: -649.769070 where: bonds (distance) C4'-P energy: -107.661 bonds (distance) P-C4' energy: -124.264 flat angles C4'-P-C4' energy: -141.141 flat angles P-C4'-P energy: -86.654 tors. eta vs tors. theta energy: -190.049 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: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2084.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.838182 (E_RNA) where: Base-Base interactions energy: -1438.161 where: short stacking energy: -632.336 Base-Backbone interact. energy: -1.829 local terms energy: -646.848267 where: bonds (distance) C4'-P energy: -104.398 bonds (distance) P-C4' energy: -127.841 flat angles C4'-P-C4' energy: -133.706 flat angles P-C4'-P energy: -89.659 tors. eta vs tors. theta energy: -191.244 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2020.337121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.337121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.255353 (E_RNA) where: Base-Base interactions energy: -1387.630 where: short stacking energy: -577.790 Base-Backbone interact. energy: 0.597 local terms energy: -636.221918 where: bonds (distance) C4'-P energy: -113.482 bonds (distance) P-C4' energy: -123.674 flat angles C4'-P-C4' energy: -123.418 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -181.116 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1899.092324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.092324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.070922 (E_RNA) where: Base-Base interactions energy: -1313.109 where: short stacking energy: -540.839 Base-Backbone interact. energy: -1.851 local terms energy: -587.111029 where: bonds (distance) C4'-P energy: -111.875 bonds (distance) P-C4' energy: -106.404 flat angles C4'-P-C4' energy: -122.650 flat angles P-C4'-P energy: -77.791 tors. eta vs tors. theta energy: -168.391 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1843.777433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.777433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.662164 (E_RNA) where: Base-Base interactions energy: -1241.250 where: short stacking energy: -528.060 Base-Backbone interact. energy: -1.045 local terms energy: -603.367774 where: bonds (distance) C4'-P energy: -121.258 bonds (distance) P-C4' energy: -110.046 flat angles C4'-P-C4' energy: -131.592 flat angles P-C4'-P energy: -71.901 tors. eta vs tors. theta energy: -168.570 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1760.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.718438 (E_RNA) where: Base-Base interactions energy: -1204.279 where: short stacking energy: -506.570 Base-Backbone interact. energy: 3.099 local terms energy: -567.538321 where: bonds (distance) C4'-P energy: -107.854 bonds (distance) P-C4' energy: -110.161 flat angles C4'-P-C4' energy: -124.779 flat angles P-C4'-P energy: -59.032 tors. eta vs tors. theta energy: -165.713 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1651.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.798738 (E_RNA) where: Base-Base interactions energy: -1118.526 where: short stacking energy: -471.230 Base-Backbone interact. energy: 1.086 local terms energy: -538.359187 where: bonds (distance) C4'-P energy: -98.385 bonds (distance) P-C4' energy: -109.747 flat angles C4'-P-C4' energy: -125.123 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -142.386 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: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1558.168308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.168308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.551752 (E_RNA) where: Base-Base interactions energy: -1065.179 where: short stacking energy: -448.191 Base-Backbone interact. energy: -2.113 local terms energy: -498.259425 where: bonds (distance) C4'-P energy: -82.213 bonds (distance) P-C4' energy: -98.139 flat angles C4'-P-C4' energy: -118.461 flat angles P-C4'-P energy: -80.943 tors. eta vs tors. theta energy: -118.503 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1402.515992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.515992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.299182 (E_RNA) where: Base-Base interactions energy: -924.547 where: short stacking energy: -378.911 Base-Backbone interact. energy: -1.778 local terms energy: -486.974723 where: bonds (distance) C4'-P energy: -100.641 bonds (distance) P-C4' energy: -106.113 flat angles C4'-P-C4' energy: -110.910 flat angles P-C4'-P energy: -63.563 tors. eta vs tors. theta energy: -105.748 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2195.268814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.268814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.093120 (E_RNA) where: Base-Base interactions energy: -1525.456 where: short stacking energy: -593.234 Base-Backbone interact. energy: -0.988 local terms energy: -673.649148 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -152.248 flat angles P-C4'-P energy: -88.770 tors. eta vs tors. theta energy: -180.940 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2084.826389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.826389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.012454 (E_RNA) where: Base-Base interactions energy: -1429.150 where: short stacking energy: -583.896 Base-Backbone interact. energy: -2.651 local terms energy: -656.212061 where: bonds (distance) C4'-P energy: -120.494 bonds (distance) P-C4' energy: -125.446 flat angles C4'-P-C4' energy: -134.411 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -196.120 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2083.890810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.890810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.553061 (E_RNA) where: Base-Base interactions energy: -1428.324 where: short stacking energy: -617.716 Base-Backbone interact. energy: -0.115 local terms energy: -658.114605 where: bonds (distance) C4'-P energy: -123.140 bonds (distance) P-C4' energy: -117.239 flat angles C4'-P-C4' energy: -130.655 flat angles P-C4'-P energy: -95.707 tors. eta vs tors. theta energy: -191.374 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2006.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.030668 (E_RNA) where: Base-Base interactions energy: -1397.606 where: short stacking energy: -568.514 Base-Backbone interact. energy: -0.404 local terms energy: -612.020441 where: bonds (distance) C4'-P energy: -107.855 bonds (distance) P-C4' energy: -110.509 flat angles C4'-P-C4' energy: -130.672 flat angles P-C4'-P energy: -88.485 tors. eta vs tors. theta energy: -174.500 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1930.821025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.821025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.935840 (E_RNA) where: Base-Base interactions energy: -1324.097 where: short stacking energy: -570.979 Base-Backbone interact. energy: -1.160 local terms energy: -607.678793 where: bonds (distance) C4'-P energy: -110.160 bonds (distance) P-C4' energy: -103.432 flat angles C4'-P-C4' energy: -130.305 flat angles P-C4'-P energy: -91.551 tors. eta vs tors. theta energy: -172.231 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1815.672018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.672018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.568486 (E_RNA) where: Base-Base interactions energy: -1238.257 where: short stacking energy: -523.119 Base-Backbone interact. energy: -1.941 local terms energy: -578.369975 where: bonds (distance) C4'-P energy: -95.028 bonds (distance) P-C4' energy: -114.040 flat angles C4'-P-C4' energy: -129.820 flat angles P-C4'-P energy: -82.422 tors. eta vs tors. theta energy: -157.060 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1770.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.226716 (E_RNA) where: Base-Base interactions energy: -1226.494 where: short stacking energy: -538.663 Base-Backbone interact. energy: -2.398 local terms energy: -544.334762 where: bonds (distance) C4'-P energy: -96.007 bonds (distance) P-C4' energy: -110.943 flat angles C4'-P-C4' energy: -121.427 flat angles P-C4'-P energy: -61.028 tors. eta vs tors. theta energy: -154.930 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1598.395790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.395790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.372678 (E_RNA) where: Base-Base interactions energy: -1103.290 where: short stacking energy: -465.487 Base-Backbone interact. energy: 5.787 local terms energy: -505.869755 where: bonds (distance) C4'-P energy: -77.010 bonds (distance) P-C4' energy: -109.201 flat angles C4'-P-C4' energy: -129.849 flat angles P-C4'-P energy: -59.178 tors. eta vs tors. theta energy: -130.632 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1590.521220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.521220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.674089 (E_RNA) where: Base-Base interactions energy: -1090.450 where: short stacking energy: -468.603 Base-Backbone interact. energy: 0.869 local terms energy: -510.093355 where: bonds (distance) C4'-P energy: -97.110 bonds (distance) P-C4' energy: -100.777 flat angles C4'-P-C4' energy: -114.294 flat angles P-C4'-P energy: -69.217 tors. eta vs tors. theta energy: -128.695 Dist. restrs. and SS energy: 9.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1324.860672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.860672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.174598 (E_RNA) where: Base-Base interactions energy: -887.537 where: short stacking energy: -376.217 Base-Backbone interact. energy: 1.545 local terms energy: -457.183160 where: bonds (distance) C4'-P energy: -72.560 bonds (distance) P-C4' energy: -120.593 flat angles C4'-P-C4' energy: -107.000 flat angles P-C4'-P energy: -52.994 tors. eta vs tors. theta energy: -104.037 Dist. restrs. and SS energy: 18.314 (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: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2197.899764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.899764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.255229 (E_RNA) where: Base-Base interactions energy: -1545.363 where: short stacking energy: -630.018 Base-Backbone interact. energy: -0.677 local terms energy: -657.215135 where: bonds (distance) C4'-P energy: -124.049 bonds (distance) P-C4' energy: -112.650 flat angles C4'-P-C4' energy: -134.344 flat angles P-C4'-P energy: -102.984 tors. eta vs tors. theta energy: -183.189 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2095.948092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.948092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.629836 (E_RNA) where: Base-Base interactions energy: -1420.126 where: short stacking energy: -572.764 Base-Backbone interact. energy: -2.229 local terms energy: -676.274581 where: bonds (distance) C4'-P energy: -127.405 bonds (distance) P-C4' energy: -127.417 flat angles C4'-P-C4' energy: -131.040 flat angles P-C4'-P energy: -99.967 tors. eta vs tors. theta energy: -190.446 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2071.243321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.243321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.045009 (E_RNA) where: Base-Base interactions energy: -1422.414 where: short stacking energy: -621.773 Base-Backbone interact. energy: -5.041 local terms energy: -645.590814 where: bonds (distance) C4'-P energy: -117.712 bonds (distance) P-C4' energy: -109.098 flat angles C4'-P-C4' energy: -144.964 flat angles P-C4'-P energy: -79.979 tors. eta vs tors. theta energy: -193.838 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: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2025.399920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.399920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.135417 (E_RNA) where: Base-Base interactions energy: -1410.964 where: short stacking energy: -582.374 Base-Backbone interact. energy: -2.775 local terms energy: -614.396111 where: bonds (distance) C4'-P energy: -107.939 bonds (distance) P-C4' energy: -121.444 flat angles C4'-P-C4' energy: -125.616 flat angles P-C4'-P energy: -80.643 tors. eta vs tors. theta energy: -178.754 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1889.895212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.895212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.564444 (E_RNA) where: Base-Base interactions energy: -1307.189 where: short stacking energy: -538.789 Base-Backbone interact. energy: -1.246 local terms energy: -586.130271 where: bonds (distance) C4'-P energy: -90.996 bonds (distance) P-C4' energy: -119.036 flat angles C4'-P-C4' energy: -123.631 flat angles P-C4'-P energy: -77.769 tors. eta vs tors. theta energy: -174.697 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1792.711572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.711572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.926790 (E_RNA) where: Base-Base interactions energy: -1210.225 where: short stacking energy: -508.670 Base-Backbone interact. energy: -3.170 local terms energy: -581.531495 where: bonds (distance) C4'-P energy: -109.607 bonds (distance) P-C4' energy: -105.651 flat angles C4'-P-C4' energy: -119.331 flat angles P-C4'-P energy: -82.618 tors. eta vs tors. theta energy: -164.324 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: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1725.523835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.523835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.465515 (E_RNA) where: Base-Base interactions energy: -1208.152 where: short stacking energy: -508.604 Base-Backbone interact. energy: 1.418 local terms energy: -521.732000 where: bonds (distance) C4'-P energy: -64.694 bonds (distance) P-C4' energy: -94.520 flat angles C4'-P-C4' energy: -123.539 flat angles P-C4'-P energy: -74.592 tors. eta vs tors. theta energy: -164.387 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1684.589572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.589572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.083726 (E_RNA) where: Base-Base interactions energy: -1149.674 where: short stacking energy: -484.890 Base-Backbone interact. energy: 3.937 local terms energy: -541.347225 where: bonds (distance) C4'-P energy: -102.082 bonds (distance) P-C4' energy: -111.203 flat angles C4'-P-C4' energy: -99.992 flat angles P-C4'-P energy: -76.392 tors. eta vs tors. theta energy: -151.678 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: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1560.636014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.636014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.267840 (E_RNA) where: Base-Base interactions energy: -1066.462 where: short stacking energy: -470.255 Base-Backbone interact. energy: 1.743 local terms energy: -501.549365 where: bonds (distance) C4'-P energy: -86.324 bonds (distance) P-C4' energy: -110.818 flat angles C4'-P-C4' energy: -114.105 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -145.900 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1361.656566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.656566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.255686 (E_RNA) where: Base-Base interactions energy: -925.620 where: short stacking energy: -399.861 Base-Backbone interact. energy: -2.413 local terms energy: -449.222615 where: bonds (distance) C4'-P energy: -90.313 bonds (distance) P-C4' energy: -92.338 flat angles C4'-P-C4' energy: -111.859 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -101.738 Dist. restrs. and SS energy: 15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2197.887691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.887691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.816700 (E_RNA) where: Base-Base interactions energy: -1529.101 where: short stacking energy: -641.875 Base-Backbone interact. energy: -3.413 local terms energy: -670.302781 where: bonds (distance) C4'-P energy: -122.957 bonds (distance) P-C4' energy: -118.101 flat angles C4'-P-C4' energy: -146.051 flat angles P-C4'-P energy: -92.113 tors. eta vs tors. theta energy: -191.082 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2102.260440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.260440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.494996 (E_RNA) where: Base-Base interactions energy: -1444.290 where: short stacking energy: -594.749 Base-Backbone interact. energy: -1.296 local terms energy: -659.909023 where: bonds (distance) C4'-P energy: -112.409 bonds (distance) P-C4' energy: -126.643 flat angles C4'-P-C4' energy: -148.729 flat angles P-C4'-P energy: -90.603 tors. eta vs tors. theta energy: -181.525 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2063.207610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.207610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.245128 (E_RNA) where: Base-Base interactions energy: -1421.838 where: short stacking energy: -592.116 Base-Backbone interact. energy: 1.928 local terms energy: -647.335574 where: bonds (distance) C4'-P energy: -115.426 bonds (distance) P-C4' energy: -126.858 flat angles C4'-P-C4' energy: -131.188 flat angles P-C4'-P energy: -80.930 tors. eta vs tors. theta energy: -192.935 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: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2019.966453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.966453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.051801 (E_RNA) where: Base-Base interactions energy: -1391.992 where: short stacking energy: -550.370 Base-Backbone interact. energy: -0.974 local terms energy: -631.086378 where: bonds (distance) C4'-P energy: -116.855 bonds (distance) P-C4' energy: -128.034 flat angles C4'-P-C4' energy: -125.625 flat angles P-C4'-P energy: -88.457 tors. eta vs tors. theta energy: -172.116 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: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1916.101824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.101824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.822395 (E_RNA) where: Base-Base interactions energy: -1313.349 where: short stacking energy: -555.298 Base-Backbone interact. energy: -2.508 local terms energy: -606.964986 where: bonds (distance) C4'-P energy: -110.461 bonds (distance) P-C4' energy: -113.432 flat angles C4'-P-C4' energy: -143.428 flat angles P-C4'-P energy: -74.353 tors. eta vs tors. theta energy: -165.291 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1801.478493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.478493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.072569 (E_RNA) where: Base-Base interactions energy: -1237.461 where: short stacking energy: -524.288 Base-Backbone interact. energy: -2.071 local terms energy: -566.541042 where: bonds (distance) C4'-P energy: -93.782 bonds (distance) P-C4' energy: -107.048 flat angles C4'-P-C4' energy: -120.487 flat angles P-C4'-P energy: -79.869 tors. eta vs tors. theta energy: -165.355 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: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1720.999442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.999442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.122678 (E_RNA) where: Base-Base interactions energy: -1162.740 where: short stacking energy: -493.524 Base-Backbone interact. energy: 0.253 local terms energy: -561.635945 where: bonds (distance) C4'-P energy: -115.968 bonds (distance) P-C4' energy: -111.232 flat angles C4'-P-C4' energy: -109.120 flat angles P-C4'-P energy: -73.774 tors. eta vs tors. theta energy: -151.542 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1667.706621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.706621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.850928 (E_RNA) where: Base-Base interactions energy: -1173.130 where: short stacking energy: -471.962 Base-Backbone interact. energy: -0.779 local terms energy: -500.941251 where: bonds (distance) C4'-P energy: -97.234 bonds (distance) P-C4' energy: -94.353 flat angles C4'-P-C4' energy: -100.028 flat angles P-C4'-P energy: -67.257 tors. eta vs tors. theta energy: -142.068 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: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1551.138232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.138232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.234978 (E_RNA) where: Base-Base interactions energy: -1069.027 where: short stacking energy: -432.383 Base-Backbone interact. energy: -0.007 local terms energy: -488.201262 where: bonds (distance) C4'-P energy: -89.651 bonds (distance) P-C4' energy: -93.351 flat angles C4'-P-C4' energy: -106.496 flat angles P-C4'-P energy: -72.222 tors. eta vs tors. theta energy: -126.482 Dist. restrs. and SS energy: 6.097 (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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1402.696068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.696068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.578013 (E_RNA) where: Base-Base interactions energy: -932.142 where: short stacking energy: -401.639 Base-Backbone interact. energy: 4.605 local terms energy: -496.041348 where: bonds (distance) C4'-P energy: -113.170 bonds (distance) P-C4' energy: -103.139 flat angles C4'-P-C4' energy: -104.732 flat angles P-C4'-P energy: -62.798 tors. eta vs tors. theta energy: -112.203 Dist. restrs. and SS energy: 20.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2179.422604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.422604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.110961 (E_RNA) where: Base-Base interactions energy: -1534.417 where: short stacking energy: -605.082 Base-Backbone interact. energy: -2.637 local terms energy: -651.057564 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -135.234 flat angles C4'-P-C4' energy: -134.849 flat angles P-C4'-P energy: -84.407 tors. eta vs tors. theta energy: -179.747 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2106.646192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.646192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.286162 (E_RNA) where: Base-Base interactions energy: -1441.799 where: short stacking energy: -595.024 Base-Backbone interact. energy: -2.429 local terms energy: -665.059042 where: bonds (distance) C4'-P energy: -119.794 bonds (distance) P-C4' energy: -129.595 flat angles C4'-P-C4' energy: -139.728 flat angles P-C4'-P energy: -85.371 tors. eta vs tors. theta energy: -190.571 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2083.124787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.124787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.677001 (E_RNA) where: Base-Base interactions energy: -1451.123 where: short stacking energy: -598.015 Base-Backbone interact. energy: -3.084 local terms energy: -630.469601 where: bonds (distance) C4'-P energy: -112.992 bonds (distance) P-C4' energy: -112.020 flat angles C4'-P-C4' energy: -133.434 flat angles P-C4'-P energy: -92.387 tors. eta vs tors. theta energy: -179.637 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1999.887086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.887086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.142568 (E_RNA) where: Base-Base interactions energy: -1370.033 where: short stacking energy: -586.543 Base-Backbone interact. energy: -0.922 local terms energy: -632.187273 where: bonds (distance) C4'-P energy: -115.256 bonds (distance) P-C4' energy: -113.152 flat angles C4'-P-C4' energy: -132.018 flat angles P-C4'-P energy: -88.405 tors. eta vs tors. theta energy: -183.356 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1934.338521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.338521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.405167 (E_RNA) where: Base-Base interactions energy: -1310.547 where: short stacking energy: -552.127 Base-Backbone interact. energy: -1.918 local terms energy: -627.940152 where: bonds (distance) C4'-P energy: -105.254 bonds (distance) P-C4' energy: -124.630 flat angles C4'-P-C4' energy: -130.096 flat angles P-C4'-P energy: -86.150 tors. eta vs tors. theta energy: -181.809 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1757.407855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.407855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.918482 (E_RNA) where: Base-Base interactions energy: -1207.296 where: short stacking energy: -500.422 Base-Backbone interact. energy: 0.588 local terms energy: -553.210928 where: bonds (distance) C4'-P energy: -95.527 bonds (distance) P-C4' energy: -109.242 flat angles C4'-P-C4' energy: -121.927 flat angles P-C4'-P energy: -70.145 tors. eta vs tors. theta energy: -156.370 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: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1746.858482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.858482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.517763 (E_RNA) where: Base-Base interactions energy: -1204.156 where: short stacking energy: -506.630 Base-Backbone interact. energy: -0.073 local terms energy: -546.288324 where: bonds (distance) C4'-P energy: -94.904 bonds (distance) P-C4' energy: -101.660 flat angles C4'-P-C4' energy: -126.895 flat angles P-C4'-P energy: -73.662 tors. eta vs tors. theta energy: -149.167 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: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1658.118011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.118011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.547924 (E_RNA) where: Base-Base interactions energy: -1167.777 where: short stacking energy: -489.885 Base-Backbone interact. energy: -1.262 local terms energy: -491.508159 where: bonds (distance) C4'-P energy: -75.656 bonds (distance) P-C4' energy: -90.727 flat angles C4'-P-C4' energy: -124.838 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -138.311 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: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1552.869360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.869360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.528777 (E_RNA) where: Base-Base interactions energy: -1051.065 where: short stacking energy: -439.984 Base-Backbone interact. energy: 3.234 local terms energy: -516.697192 where: bonds (distance) C4'-P energy: -96.434 bonds (distance) P-C4' energy: -104.504 flat angles C4'-P-C4' energy: -121.708 flat angles P-C4'-P energy: -69.181 tors. eta vs tors. theta energy: -124.870 Dist. restrs. and SS energy: 11.659 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1409.313347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.313347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.379971 (E_RNA) where: Base-Base interactions energy: -960.472 where: short stacking energy: -405.194 Base-Backbone interact. energy: -0.181 local terms energy: -463.726448 where: bonds (distance) C4'-P energy: -90.063 bonds (distance) P-C4' energy: -82.107 flat angles C4'-P-C4' energy: -116.307 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -115.252 Dist. restrs. and SS energy: 15.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2175.819889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.819889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.373512 (E_RNA) where: Base-Base interactions energy: -1519.665 where: short stacking energy: -616.446 Base-Backbone interact. energy: -0.143 local terms energy: -660.565232 where: bonds (distance) C4'-P energy: -126.918 bonds (distance) P-C4' energy: -118.186 flat angles C4'-P-C4' energy: -150.001 flat angles P-C4'-P energy: -75.600 tors. eta vs tors. theta energy: -189.860 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2099.700750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.700750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.429896 (E_RNA) where: Base-Base interactions energy: -1442.443 where: short stacking energy: -599.807 Base-Backbone interact. energy: -1.265 local terms energy: -658.721878 where: bonds (distance) C4'-P energy: -132.510 bonds (distance) P-C4' energy: -119.397 flat angles C4'-P-C4' energy: -125.776 flat angles P-C4'-P energy: -89.024 tors. eta vs tors. theta energy: -192.014 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2078.191515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.191515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.687315 (E_RNA) where: Base-Base interactions energy: -1441.173 where: short stacking energy: -617.837 Base-Backbone interact. energy: -2.461 local terms energy: -637.052973 where: bonds (distance) C4'-P energy: -102.789 bonds (distance) P-C4' energy: -112.957 flat angles C4'-P-C4' energy: -133.062 flat angles P-C4'-P energy: -93.278 tors. eta vs tors. theta energy: -194.966 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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1981.216914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.216914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.056345 (E_RNA) where: Base-Base interactions energy: -1364.402 where: short stacking energy: -579.747 Base-Backbone interact. energy: -3.174 local terms energy: -620.481191 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -119.422 flat angles C4'-P-C4' energy: -131.188 flat angles P-C4'-P energy: -84.329 tors. eta vs tors. theta energy: -179.484 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: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1933.216932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.216932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.128687 (E_RNA) where: Base-Base interactions energy: -1325.554 where: short stacking energy: -574.648 Base-Backbone interact. energy: -5.105 local terms energy: -606.469922 where: bonds (distance) C4'-P energy: -106.089 bonds (distance) P-C4' energy: -93.702 flat angles C4'-P-C4' energy: -144.890 flat angles P-C4'-P energy: -86.131 tors. eta vs tors. theta energy: -175.657 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1812.158216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.158216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.533586 (E_RNA) where: Base-Base interactions energy: -1198.438 where: short stacking energy: -505.179 Base-Backbone interact. energy: -2.472 local terms energy: -614.623597 where: bonds (distance) C4'-P energy: -125.042 bonds (distance) P-C4' energy: -104.212 flat angles C4'-P-C4' energy: -129.561 flat angles P-C4'-P energy: -94.712 tors. eta vs tors. theta energy: -161.097 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: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1714.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.943409 (E_RNA) where: Base-Base interactions energy: -1182.478 where: short stacking energy: -486.263 Base-Backbone interact. energy: -1.239 local terms energy: -537.226085 where: bonds (distance) C4'-P energy: -97.348 bonds (distance) P-C4' energy: -107.283 flat angles C4'-P-C4' energy: -110.741 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -146.181 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: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1677.896415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.896415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.086045 (E_RNA) where: Base-Base interactions energy: -1163.948 where: short stacking energy: -486.429 Base-Backbone interact. energy: -2.194 local terms energy: -515.943629 where: bonds (distance) C4'-P energy: -80.493 bonds (distance) P-C4' energy: -109.377 flat angles C4'-P-C4' energy: -108.504 flat angles P-C4'-P energy: -67.108 tors. eta vs tors. theta energy: -150.461 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1520.374566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.374566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.101598 (E_RNA) where: Base-Base interactions energy: -1010.617 where: short stacking energy: -440.130 Base-Backbone interact. energy: -1.504 local terms energy: -516.980986 where: bonds (distance) C4'-P energy: -104.341 bonds (distance) P-C4' energy: -105.284 flat angles C4'-P-C4' energy: -114.426 flat angles P-C4'-P energy: -66.841 tors. eta vs tors. theta energy: -126.088 Dist. restrs. and SS energy: 8.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1406.893385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.893385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.396629 (E_RNA) where: Base-Base interactions energy: -956.144 where: short stacking energy: -386.747 Base-Backbone interact. energy: -0.058 local terms energy: -470.194585 where: bonds (distance) C4'-P energy: -94.448 bonds (distance) P-C4' energy: -91.420 flat angles C4'-P-C4' energy: -110.618 flat angles P-C4'-P energy: -80.098 tors. eta vs tors. theta energy: -93.610 Dist. restrs. and SS energy: 19.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2206.685587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.685587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.015263 (E_RNA) where: Base-Base interactions energy: -1534.895 where: short stacking energy: -615.264 Base-Backbone interact. energy: -3.384 local terms energy: -672.735542 where: bonds (distance) C4'-P energy: -125.420 bonds (distance) P-C4' energy: -141.600 flat angles C4'-P-C4' energy: -141.062 flat angles P-C4'-P energy: -92.506 tors. eta vs tors. theta energy: -172.149 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2133.815433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.815433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.517816 (E_RNA) where: Base-Base interactions energy: -1490.619 where: short stacking energy: -634.769 Base-Backbone interact. energy: 0.858 local terms energy: -646.757374 where: bonds (distance) C4'-P energy: -109.957 bonds (distance) P-C4' energy: -120.585 flat angles C4'-P-C4' energy: -129.175 flat angles P-C4'-P energy: -90.959 tors. eta vs tors. theta energy: -196.081 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2073.219933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.219933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.459581 (E_RNA) where: Base-Base interactions energy: -1424.263 where: short stacking energy: -587.848 Base-Backbone interact. energy: -1.632 local terms energy: -650.563925 where: bonds (distance) C4'-P energy: -119.291 bonds (distance) P-C4' energy: -116.579 flat angles C4'-P-C4' energy: -138.559 flat angles P-C4'-P energy: -86.627 tors. eta vs tors. theta energy: -189.508 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1977.210959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.210959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.949039 (E_RNA) where: Base-Base interactions energy: -1349.543 where: short stacking energy: -570.542 Base-Backbone interact. energy: -0.058 local terms energy: -629.348373 where: bonds (distance) C4'-P energy: -118.052 bonds (distance) P-C4' energy: -110.703 flat angles C4'-P-C4' energy: -140.042 flat angles P-C4'-P energy: -98.251 tors. eta vs tors. theta energy: -162.300 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: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1973.325353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.325353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.533225 (E_RNA) where: Base-Base interactions energy: -1357.962 where: short stacking energy: -549.943 Base-Backbone interact. energy: -4.207 local terms energy: -614.363946 where: bonds (distance) C4'-P energy: -104.518 bonds (distance) P-C4' energy: -120.622 flat angles C4'-P-C4' energy: -125.403 flat angles P-C4'-P energy: -86.880 tors. eta vs tors. theta energy: -176.941 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1811.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.119194 (E_RNA) where: Base-Base interactions energy: -1255.221 where: short stacking energy: -526.676 Base-Backbone interact. energy: -2.543 local terms energy: -556.355015 where: bonds (distance) C4'-P energy: -88.780 bonds (distance) P-C4' energy: -99.727 flat angles C4'-P-C4' energy: -123.621 flat angles P-C4'-P energy: -85.456 tors. eta vs tors. theta energy: -158.770 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1726.388891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.388891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.531321 (E_RNA) where: Base-Base interactions energy: -1173.086 where: short stacking energy: -480.009 Base-Backbone interact. energy: -2.973 local terms energy: -553.472343 where: bonds (distance) C4'-P energy: -107.727 bonds (distance) P-C4' energy: -120.048 flat angles C4'-P-C4' energy: -110.136 flat angles P-C4'-P energy: -68.228 tors. eta vs tors. theta energy: -147.334 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: 77 Temperature: 1.250000 Total energy: -1660.423362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.423362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.820893 (E_RNA) where: Base-Base interactions energy: -1144.361 where: short stacking energy: -461.175 Base-Backbone interact. energy: 3.588 local terms energy: -523.047607 where: bonds (distance) C4'-P energy: -92.178 bonds (distance) P-C4' energy: -116.561 flat angles C4'-P-C4' energy: -121.725 flat angles P-C4'-P energy: -59.302 tors. eta vs tors. theta energy: -133.281 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: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1532.779965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.779965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.496413 (E_RNA) where: Base-Base interactions energy: -1005.616 where: short stacking energy: -418.302 Base-Backbone interact. energy: 1.713 local terms energy: -536.593156 where: bonds (distance) C4'-P energy: -111.838 bonds (distance) P-C4' energy: -114.647 flat angles C4'-P-C4' energy: -114.290 flat angles P-C4'-P energy: -69.854 tors. eta vs tors. theta energy: -125.964 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1366.502585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.502585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.695851 (E_RNA) where: Base-Base interactions energy: -946.740 where: short stacking energy: -395.347 Base-Backbone interact. energy: -1.961 local terms energy: -435.995414 where: bonds (distance) C4'-P energy: -89.991 bonds (distance) P-C4' energy: -80.815 flat angles C4'-P-C4' energy: -95.525 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -106.669 Dist. restrs. and SS energy: 18.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2207.976813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.292730 (E_RNA) where: Base-Base interactions energy: -1547.526 where: short stacking energy: -626.112 Base-Backbone interact. energy: -5.171 local terms energy: -659.595874 where: bonds (distance) C4'-P energy: -128.386 bonds (distance) P-C4' energy: -128.059 flat angles C4'-P-C4' energy: -142.465 flat angles P-C4'-P energy: -92.201 tors. eta vs tors. theta energy: -168.485 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2108.622497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.622497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.085433 (E_RNA) where: Base-Base interactions energy: -1473.664 where: short stacking energy: -589.496 Base-Backbone interact. energy: -2.808 local terms energy: -634.613694 where: bonds (distance) C4'-P energy: -118.853 bonds (distance) P-C4' energy: -111.948 flat angles C4'-P-C4' energy: -132.631 flat angles P-C4'-P energy: -84.409 tors. eta vs tors. theta energy: -186.773 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2041.501702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.501702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.248782 (E_RNA) where: Base-Base interactions energy: -1392.589 where: short stacking energy: -582.618 Base-Backbone interact. energy: -1.010 local terms energy: -652.648836 where: bonds (distance) C4'-P energy: -118.009 bonds (distance) P-C4' energy: -114.538 flat angles C4'-P-C4' energy: -132.020 flat angles P-C4'-P energy: -98.005 tors. eta vs tors. theta energy: -190.077 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2024.522098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.522098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.536858 (E_RNA) where: Base-Base interactions energy: -1401.168 where: short stacking energy: -593.454 Base-Backbone interact. energy: -2.320 local terms energy: -624.049444 where: bonds (distance) C4'-P energy: -115.676 bonds (distance) P-C4' energy: -102.213 flat angles C4'-P-C4' energy: -132.541 flat angles P-C4'-P energy: -92.058 tors. eta vs tors. theta energy: -181.561 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1974.326434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.326434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.415455 (E_RNA) where: Base-Base interactions energy: -1397.519 where: short stacking energy: -555.273 Base-Backbone interact. energy: 0.766 local terms energy: -580.662445 where: bonds (distance) C4'-P energy: -99.045 bonds (distance) P-C4' energy: -112.312 flat angles C4'-P-C4' energy: -116.709 flat angles P-C4'-P energy: -77.749 tors. eta vs tors. theta energy: -174.848 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1793.951364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.951364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.527903 (E_RNA) where: Base-Base interactions energy: -1228.262 where: short stacking energy: -514.417 Base-Backbone interact. energy: -0.552 local terms energy: -568.713985 where: bonds (distance) C4'-P energy: -91.701 bonds (distance) P-C4' energy: -118.087 flat angles C4'-P-C4' energy: -130.000 flat angles P-C4'-P energy: -74.294 tors. eta vs tors. theta energy: -154.632 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1758.537351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.537351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.253589 (E_RNA) where: Base-Base interactions energy: -1195.097 where: short stacking energy: -525.368 Base-Backbone interact. energy: -1.526 local terms energy: -564.630174 where: bonds (distance) C4'-P energy: -107.881 bonds (distance) P-C4' energy: -101.851 flat angles C4'-P-C4' energy: -121.338 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -168.680 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: 78 Temperature: 1.250000 Total energy: -1633.216940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.216940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.905474 (E_RNA) where: Base-Base interactions energy: -1125.207 where: short stacking energy: -456.299 Base-Backbone interact. energy: -0.958 local terms energy: -510.740962 where: bonds (distance) C4'-P energy: -77.598 bonds (distance) P-C4' energy: -106.255 flat angles C4'-P-C4' energy: -117.487 flat angles P-C4'-P energy: -75.022 tors. eta vs tors. theta energy: -134.379 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: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1545.290151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.290151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.406527 (E_RNA) where: Base-Base interactions energy: -1062.506 where: short stacking energy: -448.408 Base-Backbone interact. energy: -0.850 local terms energy: -486.051166 where: bonds (distance) C4'-P energy: -91.188 bonds (distance) P-C4' energy: -78.166 flat angles C4'-P-C4' energy: -119.712 flat angles P-C4'-P energy: -66.075 tors. eta vs tors. theta energy: -130.910 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1390.623339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.623339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.674709 (E_RNA) where: Base-Base interactions energy: -935.337 where: short stacking energy: -390.875 Base-Backbone interact. energy: -2.913 local terms energy: -459.424720 where: bonds (distance) C4'-P energy: -94.328 bonds (distance) P-C4' energy: -101.813 flat angles C4'-P-C4' energy: -91.953 flat angles P-C4'-P energy: -57.258 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 7.051 (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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2208.473417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.473417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.386513 (E_RNA) where: Base-Base interactions energy: -1513.662 where: short stacking energy: -608.120 Base-Backbone interact. energy: -4.168 local terms energy: -693.556660 where: bonds (distance) C4'-P energy: -117.993 bonds (distance) P-C4' energy: -138.018 flat angles C4'-P-C4' energy: -148.771 flat angles P-C4'-P energy: -102.439 tors. eta vs tors. theta energy: -186.335 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2120.772895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.772895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.163796 (E_RNA) where: Base-Base interactions energy: -1462.314 where: short stacking energy: -611.910 Base-Backbone interact. energy: 0.495 local terms energy: -667.344492 where: bonds (distance) C4'-P energy: -111.969 bonds (distance) P-C4' energy: -127.423 flat angles C4'-P-C4' energy: -143.013 flat angles P-C4'-P energy: -90.511 tors. eta vs tors. theta energy: -194.428 Dist. restrs. and SS energy: 8.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2000.481533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.481533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.074516 (E_RNA) where: Base-Base interactions energy: -1373.753 where: short stacking energy: -587.428 Base-Backbone interact. energy: -2.806 local terms energy: -625.516126 where: bonds (distance) C4'-P energy: -105.741 bonds (distance) P-C4' energy: -117.826 flat angles C4'-P-C4' energy: -132.940 flat angles P-C4'-P energy: -87.685 tors. eta vs tors. theta energy: -181.324 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: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2014.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.956637 (E_RNA) where: Base-Base interactions energy: -1397.977 where: short stacking energy: -573.275 Base-Backbone interact. energy: -0.333 local terms energy: -617.646698 where: bonds (distance) C4'-P energy: -120.655 bonds (distance) P-C4' energy: -111.429 flat angles C4'-P-C4' energy: -128.335 flat angles P-C4'-P energy: -73.950 tors. eta vs tors. theta energy: -183.278 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1961.035466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.035466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.807550 (E_RNA) where: Base-Base interactions energy: -1345.877 where: short stacking energy: -554.056 Base-Backbone interact. energy: -2.315 local terms energy: -615.614788 where: bonds (distance) C4'-P energy: -116.253 bonds (distance) P-C4' energy: -108.502 flat angles C4'-P-C4' energy: -130.613 flat angles P-C4'-P energy: -84.705 tors. eta vs tors. theta energy: -175.543 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1756.493090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.493090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.892720 (E_RNA) where: Base-Base interactions energy: -1207.342 where: short stacking energy: -502.885 Base-Backbone interact. energy: -2.424 local terms energy: -550.126936 where: bonds (distance) C4'-P energy: -97.508 bonds (distance) P-C4' energy: -118.737 flat angles C4'-P-C4' energy: -109.422 flat angles P-C4'-P energy: -78.379 tors. eta vs tors. theta energy: -146.082 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: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1715.994216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.994216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.866563 (E_RNA) where: Base-Base interactions energy: -1170.323 where: short stacking energy: -496.864 Base-Backbone interact. energy: 3.116 local terms energy: -552.659890 where: bonds (distance) C4'-P energy: -120.113 bonds (distance) P-C4' energy: -85.536 flat angles C4'-P-C4' energy: -121.315 flat angles P-C4'-P energy: -78.060 tors. eta vs tors. theta energy: -147.635 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: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1650.217627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.217627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.094897 (E_RNA) where: Base-Base interactions energy: -1136.559 where: short stacking energy: -469.554 Base-Backbone interact. energy: -1.796 local terms energy: -514.739635 where: bonds (distance) C4'-P energy: -108.406 bonds (distance) P-C4' energy: -97.588 flat angles C4'-P-C4' energy: -111.028 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -147.080 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: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1537.815903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.815903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.168606 (E_RNA) where: Base-Base interactions energy: -1055.246 where: short stacking energy: -419.406 Base-Backbone interact. energy: -1.167 local terms energy: -484.755547 where: bonds (distance) C4'-P energy: -105.178 bonds (distance) P-C4' energy: -83.962 flat angles C4'-P-C4' energy: -107.706 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -127.880 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1410.733173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.733173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.150844 (E_RNA) where: Base-Base interactions energy: -963.879 where: short stacking energy: -394.018 Base-Backbone interact. energy: -2.906 local terms energy: -452.365800 where: bonds (distance) C4'-P energy: -101.398 bonds (distance) P-C4' energy: -100.296 flat angles C4'-P-C4' energy: -95.592 flat angles P-C4'-P energy: -53.057 tors. eta vs tors. theta energy: -102.023 Dist. restrs. and SS energy: 8.418 (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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2195.323712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.323712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.718083 (E_RNA) where: Base-Base interactions energy: -1542.195 where: short stacking energy: -623.686 Base-Backbone interact. energy: -0.395 local terms energy: -656.127940 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -114.322 flat angles C4'-P-C4' energy: -135.879 flat angles P-C4'-P energy: -100.011 tors. eta vs tors. theta energy: -182.428 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: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2120.069021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.128546 (E_RNA) where: Base-Base interactions energy: -1466.576 where: short stacking energy: -592.340 Base-Backbone interact. energy: -2.734 local terms energy: -652.819127 where: bonds (distance) C4'-P energy: -114.364 bonds (distance) P-C4' energy: -130.318 flat angles C4'-P-C4' energy: -134.003 flat angles P-C4'-P energy: -90.734 tors. eta vs tors. theta energy: -183.400 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2042.156892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.156892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.505689 (E_RNA) where: Base-Base interactions energy: -1411.985 where: short stacking energy: -607.087 Base-Backbone interact. energy: -2.543 local terms energy: -631.977274 where: bonds (distance) C4'-P energy: -108.645 bonds (distance) P-C4' energy: -109.243 flat angles C4'-P-C4' energy: -137.603 flat angles P-C4'-P energy: -101.205 tors. eta vs tors. theta energy: -175.282 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2008.892988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.892988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.626986 (E_RNA) where: Base-Base interactions energy: -1387.302 where: short stacking energy: -565.225 Base-Backbone interact. energy: -2.221 local terms energy: -622.104109 where: bonds (distance) C4'-P energy: -107.135 bonds (distance) P-C4' energy: -122.452 flat angles C4'-P-C4' energy: -137.317 flat angles P-C4'-P energy: -75.594 tors. eta vs tors. theta energy: -179.606 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1991.171534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.171534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.229079 (E_RNA) where: Base-Base interactions energy: -1365.900 where: short stacking energy: -559.256 Base-Backbone interact. energy: -4.400 local terms energy: -624.929640 where: bonds (distance) C4'-P energy: -113.699 bonds (distance) P-C4' energy: -117.757 flat angles C4'-P-C4' energy: -123.938 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -178.015 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1827.259744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.259744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.817624 (E_RNA) where: Base-Base interactions energy: -1255.575 where: short stacking energy: -502.505 Base-Backbone interact. energy: -2.238 local terms energy: -573.005277 where: bonds (distance) C4'-P energy: -116.208 bonds (distance) P-C4' energy: -109.055 flat angles C4'-P-C4' energy: -123.550 flat angles P-C4'-P energy: -69.990 tors. eta vs tors. theta energy: -154.202 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1712.643653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.643653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.556663 (E_RNA) where: Base-Base interactions energy: -1171.190 where: short stacking energy: -491.644 Base-Backbone interact. energy: -3.172 local terms energy: -545.195342 where: bonds (distance) C4'-P energy: -102.118 bonds (distance) P-C4' energy: -92.364 flat angles C4'-P-C4' energy: -132.635 flat angles P-C4'-P energy: -68.940 tors. eta vs tors. theta energy: -149.138 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1639.093105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.093105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.869927 (E_RNA) where: Base-Base interactions energy: -1128.523 where: short stacking energy: -461.366 Base-Backbone interact. energy: -1.803 local terms energy: -511.543439 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -98.095 flat angles C4'-P-C4' energy: -111.167 flat angles P-C4'-P energy: -65.148 tors. eta vs tors. theta energy: -132.848 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1551.713949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.713949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.896840 (E_RNA) where: Base-Base interactions energy: -1059.986 where: short stacking energy: -418.775 Base-Backbone interact. energy: -1.934 local terms energy: -494.976655 where: bonds (distance) C4'-P energy: -97.847 bonds (distance) P-C4' energy: -112.808 flat angles C4'-P-C4' energy: -114.004 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -121.027 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1456.435844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.435844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.223804 (E_RNA) where: Base-Base interactions energy: -980.046 where: short stacking energy: -413.110 Base-Backbone interact. energy: 2.242 local terms energy: -486.420176 where: bonds (distance) C4'-P energy: -99.172 bonds (distance) P-C4' energy: -110.384 flat angles C4'-P-C4' energy: -100.079 flat angles P-C4'-P energy: -68.754 tors. eta vs tors. theta energy: -108.032 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2193.441382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.441382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.679193 (E_RNA) where: Base-Base interactions energy: -1538.457 where: short stacking energy: -616.441 Base-Backbone interact. energy: -2.618 local terms energy: -656.603684 where: bonds (distance) C4'-P energy: -121.663 bonds (distance) P-C4' energy: -120.803 flat angles C4'-P-C4' energy: -141.982 flat angles P-C4'-P energy: -93.189 tors. eta vs tors. theta energy: -178.967 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2112.653667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.653667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.749672 (E_RNA) where: Base-Base interactions energy: -1463.084 where: short stacking energy: -596.642 Base-Backbone interact. energy: -4.533 local terms energy: -648.133209 where: bonds (distance) C4'-P energy: -114.138 bonds (distance) P-C4' energy: -125.448 flat angles C4'-P-C4' energy: -134.094 flat angles P-C4'-P energy: -94.139 tors. eta vs tors. theta energy: -180.314 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2023.295124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.295124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.193825 (E_RNA) where: Base-Base interactions energy: -1401.185 where: short stacking energy: -593.747 Base-Backbone interact. energy: -2.049 local terms energy: -622.959603 where: bonds (distance) C4'-P energy: -111.404 bonds (distance) P-C4' energy: -101.655 flat angles C4'-P-C4' energy: -124.924 flat angles P-C4'-P energy: -103.542 tors. eta vs tors. theta energy: -181.434 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: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2023.815604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.815604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.495560 (E_RNA) where: Base-Base interactions energy: -1357.728 where: short stacking energy: -592.591 Base-Backbone interact. energy: -1.959 local terms energy: -666.807732 where: bonds (distance) C4'-P energy: -120.632 bonds (distance) P-C4' energy: -114.602 flat angles C4'-P-C4' energy: -142.236 flat angles P-C4'-P energy: -90.542 tors. eta vs tors. theta energy: -198.796 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1989.337265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.337265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.944575 (E_RNA) where: Base-Base interactions energy: -1369.658 where: short stacking energy: -562.150 Base-Backbone interact. energy: -1.721 local terms energy: -623.565964 where: bonds (distance) C4'-P energy: -107.985 bonds (distance) P-C4' energy: -110.812 flat angles C4'-P-C4' energy: -131.880 flat angles P-C4'-P energy: -89.790 tors. eta vs tors. theta energy: -183.100 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1853.964391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.964391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.777973 (E_RNA) where: Base-Base interactions energy: -1294.833 where: short stacking energy: -512.457 Base-Backbone interact. energy: 1.866 local terms energy: -563.810679 where: bonds (distance) C4'-P energy: -98.347 bonds (distance) P-C4' energy: -96.889 flat angles C4'-P-C4' energy: -127.233 flat angles P-C4'-P energy: -82.058 tors. eta vs tors. theta energy: -159.284 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1743.805472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.805472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.074351 (E_RNA) where: Base-Base interactions energy: -1182.478 where: short stacking energy: -495.012 Base-Backbone interact. energy: -1.002 local terms energy: -562.593909 where: bonds (distance) C4'-P energy: -108.467 bonds (distance) P-C4' energy: -101.515 flat angles C4'-P-C4' energy: -118.494 flat angles P-C4'-P energy: -75.710 tors. eta vs tors. theta energy: -158.407 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1651.254813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.254813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.858875 (E_RNA) where: Base-Base interactions energy: -1144.592 where: short stacking energy: -479.313 Base-Backbone interact. energy: -0.405 local terms energy: -508.862051 where: bonds (distance) C4'-P energy: -95.232 bonds (distance) P-C4' energy: -103.608 flat angles C4'-P-C4' energy: -104.678 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -136.494 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1506.712494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.712494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.179057 (E_RNA) where: Base-Base interactions energy: -1020.935 where: short stacking energy: -422.973 Base-Backbone interact. energy: -4.516 local terms energy: -495.728483 where: bonds (distance) C4'-P energy: -91.032 bonds (distance) P-C4' energy: -97.596 flat angles C4'-P-C4' energy: -106.762 flat angles P-C4'-P energy: -71.698 tors. eta vs tors. theta energy: -128.640 Dist. restrs. and SS energy: 14.467 (S_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: -1485.682754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.682754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.163241 (E_RNA) where: Base-Base interactions energy: -1011.117 where: short stacking energy: -393.094 Base-Backbone interact. energy: -1.432 local terms energy: -483.613881 where: bonds (distance) C4'-P energy: -98.500 bonds (distance) P-C4' energy: -106.195 flat angles C4'-P-C4' energy: -111.189 flat angles P-C4'-P energy: -58.522 tors. eta vs tors. theta energy: -109.208 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2219.491818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.491818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.084679 (E_RNA) where: Base-Base interactions energy: -1532.051 where: short stacking energy: -613.431 Base-Backbone interact. energy: -0.262 local terms energy: -689.771716 where: bonds (distance) C4'-P energy: -119.607 bonds (distance) P-C4' energy: -122.112 flat angles C4'-P-C4' energy: -150.516 flat angles P-C4'-P energy: -109.122 tors. eta vs tors. theta energy: -188.414 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: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2135.023849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.023849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.216755 (E_RNA) where: Base-Base interactions energy: -1452.913 where: short stacking energy: -609.931 Base-Backbone interact. energy: -4.472 local terms energy: -679.831886 where: bonds (distance) C4'-P energy: -122.874 bonds (distance) P-C4' energy: -133.489 flat angles C4'-P-C4' energy: -132.557 flat angles P-C4'-P energy: -93.011 tors. eta vs tors. theta energy: -197.901 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2043.506324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.506324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.483178 (E_RNA) where: Base-Base interactions energy: -1400.304 where: short stacking energy: -596.019 Base-Backbone interact. energy: -2.640 local terms energy: -643.539223 where: bonds (distance) C4'-P energy: -130.289 bonds (distance) P-C4' energy: -110.484 flat angles C4'-P-C4' energy: -128.237 flat angles P-C4'-P energy: -89.105 tors. eta vs tors. theta energy: -185.423 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: 82 Temperature: 1.050000 Total energy: -1962.344820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.344820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.246475 (E_RNA) where: Base-Base interactions energy: -1329.980 where: short stacking energy: -557.442 Base-Backbone interact. energy: -1.892 local terms energy: -632.374642 where: bonds (distance) C4'-P energy: -106.232 bonds (distance) P-C4' energy: -102.551 flat angles C4'-P-C4' energy: -144.489 flat angles P-C4'-P energy: -102.561 tors. eta vs tors. theta energy: -176.541 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1934.731252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.731252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.284804 (E_RNA) where: Base-Base interactions energy: -1328.967 where: short stacking energy: -556.061 Base-Backbone interact. energy: -1.386 local terms energy: -606.932092 where: bonds (distance) C4'-P energy: -92.568 bonds (distance) P-C4' energy: -113.586 flat angles C4'-P-C4' energy: -142.262 flat angles P-C4'-P energy: -88.593 tors. eta vs tors. theta energy: -169.922 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1794.449968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.449968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.858160 (E_RNA) where: Base-Base interactions energy: -1238.387 where: short stacking energy: -520.019 Base-Backbone interact. energy: 3.950 local terms energy: -566.421285 where: bonds (distance) C4'-P energy: -101.571 bonds (distance) P-C4' energy: -105.714 flat angles C4'-P-C4' energy: -126.141 flat angles P-C4'-P energy: -76.767 tors. eta vs tors. theta energy: -156.228 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1706.486653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.486653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.971597 (E_RNA) where: Base-Base interactions energy: -1167.836 where: short stacking energy: -485.016 Base-Backbone interact. energy: -1.727 local terms energy: -539.408421 where: bonds (distance) C4'-P energy: -85.996 bonds (distance) P-C4' energy: -110.137 flat angles C4'-P-C4' energy: -126.210 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -156.549 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1665.501046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.501046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.156442 (E_RNA) where: Base-Base interactions energy: -1140.967 where: short stacking energy: -485.622 Base-Backbone interact. energy: -0.848 local terms energy: -532.341806 where: bonds (distance) C4'-P energy: -97.771 bonds (distance) P-C4' energy: -92.684 flat angles C4'-P-C4' energy: -112.082 flat angles P-C4'-P energy: -80.288 tors. eta vs tors. theta energy: -149.516 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1542.930975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.930975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.906243 (E_RNA) where: Base-Base interactions energy: -1056.087 where: short stacking energy: -437.813 Base-Backbone interact. energy: 2.928 local terms energy: -498.747685 where: bonds (distance) C4'-P energy: -99.056 bonds (distance) P-C4' energy: -93.121 flat angles C4'-P-C4' energy: -116.616 flat angles P-C4'-P energy: -74.699 tors. eta vs tors. theta energy: -115.256 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1490.804646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.804646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.057117 (E_RNA) where: Base-Base interactions energy: -1046.762 where: short stacking energy: -432.524 Base-Backbone interact. energy: -2.002 local terms energy: -446.292487 where: bonds (distance) C4'-P energy: -90.916 bonds (distance) P-C4' energy: -89.103 flat angles C4'-P-C4' energy: -92.955 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -112.032 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2180.800199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.800199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.947446 (E_RNA) where: Base-Base interactions energy: -1526.915 where: short stacking energy: -593.184 Base-Backbone interact. energy: -1.055 local terms energy: -655.977485 where: bonds (distance) C4'-P energy: -123.618 bonds (distance) P-C4' energy: -117.571 flat angles C4'-P-C4' energy: -138.817 flat angles P-C4'-P energy: -97.016 tors. eta vs tors. theta energy: -178.955 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2139.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.835452 (E_RNA) where: Base-Base interactions energy: -1461.363 where: short stacking energy: -601.382 Base-Backbone interact. energy: 0.489 local terms energy: -681.961078 where: bonds (distance) C4'-P energy: -127.573 bonds (distance) P-C4' energy: -116.153 flat angles C4'-P-C4' energy: -132.980 flat angles P-C4'-P energy: -104.077 tors. eta vs tors. theta energy: -201.177 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2028.749154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.749154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.404642 (E_RNA) where: Base-Base interactions energy: -1380.692 where: short stacking energy: -599.720 Base-Backbone interact. energy: -1.112 local terms energy: -648.600275 where: bonds (distance) C4'-P energy: -101.562 bonds (distance) P-C4' energy: -128.546 flat angles C4'-P-C4' energy: -137.364 flat angles P-C4'-P energy: -90.040 tors. eta vs tors. theta energy: -191.088 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1986.559493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.559493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.590090 (E_RNA) where: Base-Base interactions energy: -1387.547 where: short stacking energy: -565.546 Base-Backbone interact. energy: -2.503 local terms energy: -598.539911 where: bonds (distance) C4'-P energy: -102.193 bonds (distance) P-C4' energy: -119.353 flat angles C4'-P-C4' energy: -124.068 flat angles P-C4'-P energy: -79.465 tors. eta vs tors. theta energy: -173.461 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: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1838.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.255955 (E_RNA) where: Base-Base interactions energy: -1255.756 where: short stacking energy: -514.064 Base-Backbone interact. energy: -4.135 local terms energy: -581.364960 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -102.701 flat angles C4'-P-C4' energy: -130.285 flat angles P-C4'-P energy: -81.047 tors. eta vs tors. theta energy: -154.437 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1786.722536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.722536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.458828 (E_RNA) where: Base-Base interactions energy: -1245.386 where: short stacking energy: -533.798 Base-Backbone interact. energy: -0.163 local terms energy: -547.909532 where: bonds (distance) C4'-P energy: -91.969 bonds (distance) P-C4' energy: -117.987 flat angles C4'-P-C4' energy: -106.671 flat angles P-C4'-P energy: -69.583 tors. eta vs tors. theta energy: -161.700 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1756.048259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.048259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.481141 (E_RNA) where: Base-Base interactions energy: -1206.875 where: short stacking energy: -506.100 Base-Backbone interact. energy: -0.514 local terms energy: -551.092029 where: bonds (distance) C4'-P energy: -107.278 bonds (distance) P-C4' energy: -102.913 flat angles C4'-P-C4' energy: -118.921 flat angles P-C4'-P energy: -68.606 tors. eta vs tors. theta energy: -153.374 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1667.175774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.175774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.330445 (E_RNA) where: Base-Base interactions energy: -1154.245 where: short stacking energy: -476.845 Base-Backbone interact. energy: -0.920 local terms energy: -517.165510 where: bonds (distance) C4'-P energy: -103.467 bonds (distance) P-C4' energy: -79.127 flat angles C4'-P-C4' energy: -111.026 flat angles P-C4'-P energy: -82.243 tors. eta vs tors. theta energy: -141.302 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1526.732063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.732063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.305382 (E_RNA) where: Base-Base interactions energy: -1064.109 where: short stacking energy: -414.725 Base-Backbone interact. energy: 4.102 local terms energy: -473.298293 where: bonds (distance) C4'-P energy: -90.531 bonds (distance) P-C4' energy: -95.617 flat angles C4'-P-C4' energy: -118.238 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -119.723 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1507.738396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.738396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.421661 (E_RNA) where: Base-Base interactions energy: -1040.393 where: short stacking energy: -437.259 Base-Backbone interact. energy: -0.549 local terms energy: -474.479081 where: bonds (distance) C4'-P energy: -76.549 bonds (distance) P-C4' energy: -96.769 flat angles C4'-P-C4' energy: -110.477 flat angles P-C4'-P energy: -76.867 tors. eta vs tors. theta energy: -113.816 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2180.914462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.914462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.987390 (E_RNA) where: Base-Base interactions energy: -1521.615 where: short stacking energy: -628.232 Base-Backbone interact. energy: -0.556 local terms energy: -662.816542 where: bonds (distance) C4'-P energy: -120.993 bonds (distance) P-C4' energy: -122.160 flat angles C4'-P-C4' energy: -138.072 flat angles P-C4'-P energy: -92.105 tors. eta vs tors. theta energy: -189.487 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2111.188816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.188816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.465486 (E_RNA) where: Base-Base interactions energy: -1426.934 where: short stacking energy: -599.387 Base-Backbone interact. energy: -0.101 local terms energy: -687.430671 where: bonds (distance) C4'-P energy: -118.146 bonds (distance) P-C4' energy: -130.492 flat angles C4'-P-C4' energy: -147.404 flat angles P-C4'-P energy: -92.634 tors. eta vs tors. theta energy: -198.754 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: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2038.250757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.250757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.214632 (E_RNA) where: Base-Base interactions energy: -1424.072 where: short stacking energy: -581.798 Base-Backbone interact. energy: -1.916 local terms energy: -615.226836 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -119.369 flat angles C4'-P-C4' energy: -120.992 flat angles P-C4'-P energy: -82.669 tors. eta vs tors. theta energy: -182.889 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2023.802179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.802179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.422232 (E_RNA) where: Base-Base interactions energy: -1413.374 where: short stacking energy: -556.353 Base-Backbone interact. energy: -1.450 local terms energy: -611.598874 where: bonds (distance) C4'-P energy: -101.175 bonds (distance) P-C4' energy: -111.684 flat angles C4'-P-C4' energy: -137.943 flat angles P-C4'-P energy: -84.369 tors. eta vs tors. theta energy: -176.429 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1870.151191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.151191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.276118 (E_RNA) where: Base-Base interactions energy: -1289.178 where: short stacking energy: -532.247 Base-Backbone interact. energy: 0.961 local terms energy: -588.059556 where: bonds (distance) C4'-P energy: -112.987 bonds (distance) P-C4' energy: -103.615 flat angles C4'-P-C4' energy: -119.974 flat angles P-C4'-P energy: -87.012 tors. eta vs tors. theta energy: -164.472 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1800.246933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.246933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.495051 (E_RNA) where: Base-Base interactions energy: -1239.460 where: short stacking energy: -530.346 Base-Backbone interact. energy: -2.797 local terms energy: -560.237703 where: bonds (distance) C4'-P energy: -93.613 bonds (distance) P-C4' energy: -109.099 flat angles C4'-P-C4' energy: -109.535 flat angles P-C4'-P energy: -88.680 tors. eta vs tors. theta energy: -159.312 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1698.920097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.920097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.673249 (E_RNA) where: Base-Base interactions energy: -1175.988 where: short stacking energy: -496.541 Base-Backbone interact. energy: 2.563 local terms energy: -529.247662 where: bonds (distance) C4'-P energy: -84.654 bonds (distance) P-C4' energy: -98.332 flat angles C4'-P-C4' energy: -125.135 flat angles P-C4'-P energy: -65.907 tors. eta vs tors. theta energy: -155.220 Dist. restrs. and SS energy: 3.753 (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: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1669.657620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.657620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.639483 (E_RNA) where: Base-Base interactions energy: -1124.894 where: short stacking energy: -458.119 Base-Backbone interact. energy: -2.814 local terms energy: -544.931845 where: bonds (distance) C4'-P energy: -100.330 bonds (distance) P-C4' energy: -99.358 flat angles C4'-P-C4' energy: -121.616 flat angles P-C4'-P energy: -75.758 tors. eta vs tors. theta energy: -147.869 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1546.429312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.429312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.119098 (E_RNA) where: Base-Base interactions energy: -1048.495 where: short stacking energy: -443.463 Base-Backbone interact. energy: -2.596 local terms energy: -502.028696 where: bonds (distance) C4'-P energy: -90.173 bonds (distance) P-C4' energy: -102.220 flat angles C4'-P-C4' energy: -113.178 flat angles P-C4'-P energy: -67.622 tors. eta vs tors. theta energy: -128.836 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: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1515.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.569616 (E_RNA) where: Base-Base interactions energy: -1029.154 where: short stacking energy: -424.454 Base-Backbone interact. energy: -1.560 local terms energy: -498.855909 where: bonds (distance) C4'-P energy: -92.071 bonds (distance) P-C4' energy: -123.635 flat angles C4'-P-C4' energy: -98.527 flat angles P-C4'-P energy: -56.722 tors. eta vs tors. theta energy: -127.901 Dist. restrs. and SS energy: 13.680 (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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2183.151457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.151457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.454242 (E_RNA) where: Base-Base interactions energy: -1494.797 where: short stacking energy: -621.671 Base-Backbone interact. energy: -1.312 local terms energy: -689.345641 where: bonds (distance) C4'-P energy: -121.477 bonds (distance) P-C4' energy: -126.656 flat angles C4'-P-C4' energy: -153.573 flat angles P-C4'-P energy: -94.790 tors. eta vs tors. theta energy: -192.850 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2101.644228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.644228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.448092 (E_RNA) where: Base-Base interactions energy: -1436.244 where: short stacking energy: -609.963 Base-Backbone interact. energy: -2.133 local terms energy: -665.071096 where: bonds (distance) C4'-P energy: -114.034 bonds (distance) P-C4' energy: -127.942 flat angles C4'-P-C4' energy: -142.588 flat angles P-C4'-P energy: -90.171 tors. eta vs tors. theta energy: -190.336 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2027.581364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.581364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.243554 (E_RNA) where: Base-Base interactions energy: -1395.383 where: short stacking energy: -577.197 Base-Backbone interact. energy: -2.164 local terms energy: -632.696623 where: bonds (distance) C4'-P energy: -115.996 bonds (distance) P-C4' energy: -110.642 flat angles C4'-P-C4' energy: -137.484 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -175.914 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: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1990.632645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.632645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.480387 (E_RNA) where: Base-Base interactions energy: -1375.573 where: short stacking energy: -556.984 Base-Backbone interact. energy: 0.331 local terms energy: -618.238010 where: bonds (distance) C4'-P energy: -129.187 bonds (distance) P-C4' energy: -103.623 flat angles C4'-P-C4' energy: -126.172 flat angles P-C4'-P energy: -89.379 tors. eta vs tors. theta energy: -169.877 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: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1876.277621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.277621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.885940 (E_RNA) where: Base-Base interactions energy: -1253.222 where: short stacking energy: -513.120 Base-Backbone interact. energy: -1.839 local terms energy: -623.825128 where: bonds (distance) C4'-P energy: -110.215 bonds (distance) P-C4' energy: -113.231 flat angles C4'-P-C4' energy: -138.657 flat angles P-C4'-P energy: -97.226 tors. eta vs tors. theta energy: -164.496 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: 85 Temperature: 1.150000 Total energy: -1789.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.276867 (E_RNA) where: Base-Base interactions energy: -1226.847 where: short stacking energy: -494.957 Base-Backbone interact. energy: -1.984 local terms energy: -564.446185 where: bonds (distance) C4'-P energy: -111.678 bonds (distance) P-C4' energy: -112.226 flat angles C4'-P-C4' energy: -121.218 flat angles P-C4'-P energy: -67.902 tors. eta vs tors. theta energy: -151.421 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1753.383054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.383054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.333804 (E_RNA) where: Base-Base interactions energy: -1196.837 where: short stacking energy: -498.419 Base-Backbone interact. energy: -2.974 local terms energy: -558.522403 where: bonds (distance) C4'-P energy: -103.913 bonds (distance) P-C4' energy: -105.105 flat angles C4'-P-C4' energy: -117.920 flat angles P-C4'-P energy: -79.874 tors. eta vs tors. theta energy: -151.711 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1671.625084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.625084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.238144 (E_RNA) where: Base-Base interactions energy: -1133.439 where: short stacking energy: -468.059 Base-Backbone interact. energy: 0.579 local terms energy: -542.378988 where: bonds (distance) C4'-P energy: -101.832 bonds (distance) P-C4' energy: -110.533 flat angles C4'-P-C4' energy: -118.317 flat angles P-C4'-P energy: -59.597 tors. eta vs tors. theta energy: -152.101 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: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1586.848722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.848722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.262799 (E_RNA) where: Base-Base interactions energy: -1054.292 where: short stacking energy: -436.010 Base-Backbone interact. energy: -1.935 local terms energy: -539.036068 where: bonds (distance) C4'-P energy: -100.266 bonds (distance) P-C4' energy: -115.119 flat angles C4'-P-C4' energy: -121.769 flat angles P-C4'-P energy: -77.462 tors. eta vs tors. theta energy: -124.421 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1469.896779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.896779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.907221 (E_RNA) where: Base-Base interactions energy: -1023.828 where: short stacking energy: -440.401 Base-Backbone interact. energy: -2.248 local terms energy: -457.831912 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -79.781 flat angles C4'-P-C4' energy: -112.484 flat angles P-C4'-P energy: -72.240 tors. eta vs tors. theta energy: -123.397 Dist. restrs. and SS energy: 14.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2203.411571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.411571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.668421 (E_RNA) where: Base-Base interactions energy: -1532.248 where: short stacking energy: -623.938 Base-Backbone interact. energy: -3.942 local terms energy: -669.478582 where: bonds (distance) C4'-P energy: -128.227 bonds (distance) P-C4' energy: -125.000 flat angles C4'-P-C4' energy: -142.268 flat angles P-C4'-P energy: -85.524 tors. eta vs tors. theta energy: -188.460 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2153.863211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.863211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.052928 (E_RNA) where: Base-Base interactions energy: -1482.963 where: short stacking energy: -616.216 Base-Backbone interact. energy: -3.304 local terms energy: -669.786185 where: bonds (distance) C4'-P energy: -123.031 bonds (distance) P-C4' energy: -113.097 flat angles C4'-P-C4' energy: -139.451 flat angles P-C4'-P energy: -88.627 tors. eta vs tors. theta energy: -205.581 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2035.710185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.710185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.309881 (E_RNA) where: Base-Base interactions energy: -1406.361 where: short stacking energy: -572.050 Base-Backbone interact. energy: -3.653 local terms energy: -630.295592 where: bonds (distance) C4'-P energy: -108.229 bonds (distance) P-C4' energy: -113.114 flat angles C4'-P-C4' energy: -132.212 flat angles P-C4'-P energy: -95.653 tors. eta vs tors. theta energy: -181.089 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1966.372056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.372056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.734343 (E_RNA) where: Base-Base interactions energy: -1350.745 where: short stacking energy: -549.062 Base-Backbone interact. energy: -0.680 local terms energy: -618.309276 where: bonds (distance) C4'-P energy: -102.197 bonds (distance) P-C4' energy: -113.842 flat angles C4'-P-C4' energy: -139.994 flat angles P-C4'-P energy: -78.585 tors. eta vs tors. theta energy: -183.690 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1941.246942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.246942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.661012 (E_RNA) where: Base-Base interactions energy: -1326.279 where: short stacking energy: -550.090 Base-Backbone interact. energy: -1.082 local terms energy: -618.300082 where: bonds (distance) C4'-P energy: -106.257 bonds (distance) P-C4' energy: -117.481 flat angles C4'-P-C4' energy: -140.135 flat angles P-C4'-P energy: -87.545 tors. eta vs tors. theta energy: -166.883 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1842.477877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.477877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.905030 (E_RNA) where: Base-Base interactions energy: -1274.505 where: short stacking energy: -539.985 Base-Backbone interact. energy: 0.005 local terms energy: -572.405767 where: bonds (distance) C4'-P energy: -102.240 bonds (distance) P-C4' energy: -116.541 flat angles C4'-P-C4' energy: -105.402 flat angles P-C4'-P energy: -72.420 tors. eta vs tors. theta energy: -175.803 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1735.016067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.016067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.674848 (E_RNA) where: Base-Base interactions energy: -1196.634 where: short stacking energy: -487.382 Base-Backbone interact. energy: -1.484 local terms energy: -538.556807 where: bonds (distance) C4'-P energy: -99.551 bonds (distance) P-C4' energy: -103.897 flat angles C4'-P-C4' energy: -110.513 flat angles P-C4'-P energy: -74.610 tors. eta vs tors. theta energy: -149.987 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1713.062838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.062838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.726076 (E_RNA) where: Base-Base interactions energy: -1166.152 where: short stacking energy: -480.251 Base-Backbone interact. energy: -0.168 local terms energy: -550.406671 where: bonds (distance) C4'-P energy: -109.365 bonds (distance) P-C4' energy: -94.688 flat angles C4'-P-C4' energy: -118.515 flat angles P-C4'-P energy: -80.005 tors. eta vs tors. theta energy: -147.834 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1509.017712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.017712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.426071 (E_RNA) where: Base-Base interactions energy: -1057.819 where: short stacking energy: -467.712 Base-Backbone interact. energy: -2.241 local terms energy: -461.366284 where: bonds (distance) C4'-P energy: -90.495 bonds (distance) P-C4' energy: -99.079 flat angles C4'-P-C4' energy: -101.340 flat angles P-C4'-P energy: -53.529 tors. eta vs tors. theta energy: -116.923 Dist. restrs. and SS energy: 12.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1497.193073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.193073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.692019 (E_RNA) where: Base-Base interactions energy: -1007.518 where: short stacking energy: -410.121 Base-Backbone interact. energy: -2.519 local terms energy: -500.654972 where: bonds (distance) C4'-P energy: -99.923 bonds (distance) P-C4' energy: -104.726 flat angles C4'-P-C4' energy: -119.491 flat angles P-C4'-P energy: -66.465 tors. eta vs tors. theta energy: -110.050 Dist. restrs. and SS energy: 13.499 (S_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: 87 Temperature: 0.900000 Total energy: -2191.777968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.777968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.155271 (E_RNA) where: Base-Base interactions energy: -1516.897 where: short stacking energy: -605.458 Base-Backbone interact. energy: -0.366 local terms energy: -676.892070 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -132.530 flat angles C4'-P-C4' energy: -143.013 flat angles P-C4'-P energy: -97.911 tors. eta vs tors. theta energy: -185.841 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2148.053376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.053376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.629009 (E_RNA) where: Base-Base interactions energy: -1500.016 where: short stacking energy: -625.060 Base-Backbone interact. energy: -1.316 local terms energy: -648.297403 where: bonds (distance) C4'-P energy: -126.445 bonds (distance) P-C4' energy: -110.708 flat angles C4'-P-C4' energy: -126.241 flat angles P-C4'-P energy: -84.879 tors. eta vs tors. theta energy: -200.025 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2029.650292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.650292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.758510 (E_RNA) where: Base-Base interactions energy: -1377.696 where: short stacking energy: -554.686 Base-Backbone interact. energy: 0.471 local terms energy: -655.533700 where: bonds (distance) C4'-P energy: -119.403 bonds (distance) P-C4' energy: -128.441 flat angles C4'-P-C4' energy: -132.451 flat angles P-C4'-P energy: -104.349 tors. eta vs tors. theta energy: -170.889 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1993.988570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.988570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.834040 (E_RNA) where: Base-Base interactions energy: -1361.874 where: short stacking energy: -574.500 Base-Backbone interact. energy: 1.830 local terms energy: -635.790511 where: bonds (distance) C4'-P energy: -120.328 bonds (distance) P-C4' energy: -119.004 flat angles C4'-P-C4' energy: -133.253 flat angles P-C4'-P energy: -93.008 tors. eta vs tors. theta energy: -170.197 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1911.864134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.864134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.711428 (E_RNA) where: Base-Base interactions energy: -1324.547 where: short stacking energy: -542.618 Base-Backbone interact. energy: 5.871 local terms energy: -596.035996 where: bonds (distance) C4'-P energy: -120.114 bonds (distance) P-C4' energy: -118.256 flat angles C4'-P-C4' energy: -111.771 flat angles P-C4'-P energy: -76.177 tors. eta vs tors. theta energy: -169.719 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: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1866.247856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.247856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.847269 (E_RNA) where: Base-Base interactions energy: -1289.671 where: short stacking energy: -531.922 Base-Backbone interact. energy: -2.829 local terms energy: -577.346950 where: bonds (distance) C4'-P energy: -112.872 bonds (distance) P-C4' energy: -113.133 flat angles C4'-P-C4' energy: -122.154 flat angles P-C4'-P energy: -70.291 tors. eta vs tors. theta energy: -158.897 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: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1715.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.346261 (E_RNA) where: Base-Base interactions energy: -1154.527 where: short stacking energy: -486.101 Base-Backbone interact. energy: -1.011 local terms energy: -564.807818 where: bonds (distance) C4'-P energy: -102.869 bonds (distance) P-C4' energy: -110.686 flat angles C4'-P-C4' energy: -125.832 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -152.015 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1724.706988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.706988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.993971 (E_RNA) where: Base-Base interactions energy: -1186.371 where: short stacking energy: -493.718 Base-Backbone interact. energy: -1.279 local terms energy: -541.343578 where: bonds (distance) C4'-P energy: -94.013 bonds (distance) P-C4' energy: -105.409 flat angles C4'-P-C4' energy: -110.014 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -157.842 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1531.635051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.635051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.941363 (E_RNA) where: Base-Base interactions energy: -1042.733 where: short stacking energy: -431.056 Base-Backbone interact. energy: -1.587 local terms energy: -491.621505 where: bonds (distance) C4'-P energy: -87.002 bonds (distance) P-C4' energy: -107.028 flat angles C4'-P-C4' energy: -116.811 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -131.750 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: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1397.638285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.638285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.088272 (E_RNA) where: Base-Base interactions energy: -955.794 where: short stacking energy: -390.198 Base-Backbone interact. energy: 4.945 local terms energy: -459.239460 where: bonds (distance) C4'-P energy: -105.332 bonds (distance) P-C4' energy: -109.327 flat angles C4'-P-C4' energy: -92.813 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -108.782 Dist. restrs. and SS energy: 12.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2191.360005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.360005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.563466 (E_RNA) where: Base-Base interactions energy: -1499.925 where: short stacking energy: -615.610 Base-Backbone interact. energy: 0.636 local terms energy: -693.274638 where: bonds (distance) C4'-P energy: -122.756 bonds (distance) P-C4' energy: -135.131 flat angles C4'-P-C4' energy: -140.971 flat angles P-C4'-P energy: -107.055 tors. eta vs tors. theta energy: -187.361 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2131.345657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.345657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.168217 (E_RNA) where: Base-Base interactions energy: -1480.497 where: short stacking energy: -619.169 Base-Backbone interact. energy: -2.836 local terms energy: -649.835210 where: bonds (distance) C4'-P energy: -111.547 bonds (distance) P-C4' energy: -118.872 flat angles C4'-P-C4' energy: -132.122 flat angles P-C4'-P energy: -92.078 tors. eta vs tors. theta energy: -195.215 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2038.399497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.399497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.641095 (E_RNA) where: Base-Base interactions energy: -1393.885 where: short stacking energy: -596.171 Base-Backbone interact. energy: -1.631 local terms energy: -646.125892 where: bonds (distance) C4'-P energy: -110.403 bonds (distance) P-C4' energy: -118.143 flat angles C4'-P-C4' energy: -136.456 flat angles P-C4'-P energy: -88.258 tors. eta vs tors. theta energy: -192.867 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1994.363194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.363194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.477548 (E_RNA) where: Base-Base interactions energy: -1381.432 where: short stacking energy: -557.249 Base-Backbone interact. energy: 2.528 local terms energy: -618.572876 where: bonds (distance) C4'-P energy: -111.566 bonds (distance) P-C4' energy: -112.766 flat angles C4'-P-C4' energy: -141.953 flat angles P-C4'-P energy: -81.291 tors. eta vs tors. theta energy: -170.996 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1916.097519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.097519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.591953 (E_RNA) where: Base-Base interactions energy: -1329.792 where: short stacking energy: -529.373 Base-Backbone interact. energy: 0.285 local terms energy: -589.084719 where: bonds (distance) C4'-P energy: -100.577 bonds (distance) P-C4' energy: -104.877 flat angles C4'-P-C4' energy: -129.809 flat angles P-C4'-P energy: -78.095 tors. eta vs tors. theta energy: -175.727 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1831.061840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.061840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.602823 (E_RNA) where: Base-Base interactions energy: -1261.462 where: short stacking energy: -524.771 Base-Backbone interact. energy: -2.004 local terms energy: -572.137209 where: bonds (distance) C4'-P energy: -111.493 bonds (distance) P-C4' energy: -100.584 flat angles C4'-P-C4' energy: -123.131 flat angles P-C4'-P energy: -89.310 tors. eta vs tors. theta energy: -147.619 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1756.413041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.413041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.333421 (E_RNA) where: Base-Base interactions energy: -1185.966 where: short stacking energy: -492.444 Base-Backbone interact. energy: 0.415 local terms energy: -575.782468 where: bonds (distance) C4'-P energy: -102.280 bonds (distance) P-C4' energy: -118.977 flat angles C4'-P-C4' energy: -120.985 flat angles P-C4'-P energy: -80.576 tors. eta vs tors. theta energy: -152.963 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1675.609355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.609355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.697440 (E_RNA) where: Base-Base interactions energy: -1154.292 where: short stacking energy: -481.908 Base-Backbone interact. energy: -0.692 local terms energy: -523.713104 where: bonds (distance) C4'-P energy: -91.892 bonds (distance) P-C4' energy: -94.785 flat angles C4'-P-C4' energy: -111.191 flat angles P-C4'-P energy: -67.238 tors. eta vs tors. theta energy: -158.607 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: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1532.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.808059 (E_RNA) where: Base-Base interactions energy: -1039.240 where: short stacking energy: -438.152 Base-Backbone interact. energy: -2.510 local terms energy: -498.058136 where: bonds (distance) C4'-P energy: -94.063 bonds (distance) P-C4' energy: -103.660 flat angles C4'-P-C4' energy: -98.364 flat angles P-C4'-P energy: -77.809 tors. eta vs tors. theta energy: -124.163 Dist. restrs. and SS energy: 7.456 (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: 88 Temperature: 1.350000 Total energy: -1434.265150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.265150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.034658 (E_RNA) where: Base-Base interactions energy: -966.583 where: short stacking energy: -384.778 Base-Backbone interact. energy: -1.975 local terms energy: -471.476507 where: bonds (distance) C4'-P energy: -75.982 bonds (distance) P-C4' energy: -104.542 flat angles C4'-P-C4' energy: -104.149 flat angles P-C4'-P energy: -70.880 tors. eta vs tors. theta energy: -115.925 Dist. restrs. and SS energy: 5.770 (S_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: 89 Temperature: 0.900000 Total energy: -2190.102357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.102357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.016100 (E_RNA) where: Base-Base interactions energy: -1513.348 where: short stacking energy: -628.496 Base-Backbone interact. energy: -3.429 local terms energy: -675.239591 where: bonds (distance) C4'-P energy: -116.251 bonds (distance) P-C4' energy: -126.716 flat angles C4'-P-C4' energy: -146.998 flat angles P-C4'-P energy: -101.876 tors. eta vs tors. theta energy: -183.399 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2156.204247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.204247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.198064 (E_RNA) where: Base-Base interactions energy: -1475.453 where: short stacking energy: -629.295 Base-Backbone interact. energy: -4.834 local terms energy: -678.910973 where: bonds (distance) C4'-P energy: -134.742 bonds (distance) P-C4' energy: -119.126 flat angles C4'-P-C4' energy: -141.357 flat angles P-C4'-P energy: -84.002 tors. eta vs tors. theta energy: -199.684 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2040.074163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.074163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.734436 (E_RNA) where: Base-Base interactions energy: -1385.759 where: short stacking energy: -587.458 Base-Backbone interact. energy: 0.632 local terms energy: -660.607101 where: bonds (distance) C4'-P energy: -135.240 bonds (distance) P-C4' energy: -106.509 flat angles C4'-P-C4' energy: -137.140 flat angles P-C4'-P energy: -97.774 tors. eta vs tors. theta energy: -183.944 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1995.094848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.094848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.641911 (E_RNA) where: Base-Base interactions energy: -1356.863 where: short stacking energy: -555.257 Base-Backbone interact. energy: -1.801 local terms energy: -639.978147 where: bonds (distance) C4'-P energy: -120.404 bonds (distance) P-C4' energy: -121.514 flat angles C4'-P-C4' energy: -128.018 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -185.656 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: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1879.789508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.789508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.026968 (E_RNA) where: Base-Base interactions energy: -1295.172 where: short stacking energy: -550.454 Base-Backbone interact. energy: -0.892 local terms energy: -585.963612 where: bonds (distance) C4'-P energy: -93.643 bonds (distance) P-C4' energy: -115.263 flat angles C4'-P-C4' energy: -134.230 flat angles P-C4'-P energy: -80.541 tors. eta vs tors. theta energy: -162.287 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1890.572881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.572881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.586827 (E_RNA) where: Base-Base interactions energy: -1285.946 where: short stacking energy: -519.649 Base-Backbone interact. energy: -0.379 local terms energy: -606.261488 where: bonds (distance) C4'-P energy: -115.852 bonds (distance) P-C4' energy: -112.241 flat angles C4'-P-C4' energy: -119.790 flat angles P-C4'-P energy: -85.953 tors. eta vs tors. theta energy: -172.424 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1731.839939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.839939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.640921 (E_RNA) where: Base-Base interactions energy: -1208.552 where: short stacking energy: -501.465 Base-Backbone interact. energy: 5.264 local terms energy: -532.352505 where: bonds (distance) C4'-P energy: -100.002 bonds (distance) P-C4' energy: -102.916 flat angles C4'-P-C4' energy: -117.867 flat angles P-C4'-P energy: -52.787 tors. eta vs tors. theta energy: -158.780 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1646.266531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.266531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.898669 (E_RNA) where: Base-Base interactions energy: -1156.035 where: short stacking energy: -482.667 Base-Backbone interact. energy: -2.208 local terms energy: -492.656235 where: bonds (distance) C4'-P energy: -100.416 bonds (distance) P-C4' energy: -89.073 flat angles C4'-P-C4' energy: -96.250 flat angles P-C4'-P energy: -67.032 tors. eta vs tors. theta energy: -139.886 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1581.089196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.089196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.419415 (E_RNA) where: Base-Base interactions energy: -1086.485 where: short stacking energy: -445.443 Base-Backbone interact. energy: -2.792 local terms energy: -498.142411 where: bonds (distance) C4'-P energy: -98.441 bonds (distance) P-C4' energy: -80.311 flat angles C4'-P-C4' energy: -113.267 flat angles P-C4'-P energy: -75.306 tors. eta vs tors. theta energy: -130.817 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1491.308291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.308291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.102705 (E_RNA) where: Base-Base interactions energy: -1025.775 where: short stacking energy: -415.863 Base-Backbone interact. energy: 6.922 local terms energy: -487.249849 where: bonds (distance) C4'-P energy: -94.472 bonds (distance) P-C4' energy: -87.735 flat angles C4'-P-C4' energy: -107.818 flat angles P-C4'-P energy: -70.061 tors. eta vs tors. theta energy: -127.164 Dist. restrs. and SS energy: 14.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2208.599571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.599571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.520250 (E_RNA) where: Base-Base interactions energy: -1557.576 where: short stacking energy: -626.163 Base-Backbone interact. energy: -1.112 local terms energy: -650.832329 where: bonds (distance) C4'-P energy: -114.433 bonds (distance) P-C4' energy: -124.133 flat angles C4'-P-C4' energy: -140.137 flat angles P-C4'-P energy: -87.439 tors. eta vs tors. theta energy: -184.691 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2147.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.023449 (E_RNA) where: Base-Base interactions energy: -1481.765 where: short stacking energy: -615.223 Base-Backbone interact. energy: -1.169 local terms energy: -667.090040 where: bonds (distance) C4'-P energy: -131.040 bonds (distance) P-C4' energy: -124.767 flat angles C4'-P-C4' energy: -140.765 flat angles P-C4'-P energy: -82.088 tors. eta vs tors. theta energy: -188.431 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2051.757755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.757755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.973136 (E_RNA) where: Base-Base interactions energy: -1395.133 where: short stacking energy: -588.840 Base-Backbone interact. energy: -1.647 local terms energy: -658.192904 where: bonds (distance) C4'-P energy: -118.689 bonds (distance) P-C4' energy: -118.677 flat angles C4'-P-C4' energy: -133.126 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -196.080 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2003.138519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.138519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.490588 (E_RNA) where: Base-Base interactions energy: -1408.880 where: short stacking energy: -601.714 Base-Backbone interact. energy: 1.124 local terms energy: -598.735071 where: bonds (distance) C4'-P energy: -103.377 bonds (distance) P-C4' energy: -105.038 flat angles C4'-P-C4' energy: -136.126 flat angles P-C4'-P energy: -77.675 tors. eta vs tors. theta energy: -176.519 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1911.744460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.744460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.176596 (E_RNA) where: Base-Base interactions energy: -1297.053 where: short stacking energy: -527.092 Base-Backbone interact. energy: -5.467 local terms energy: -611.657197 where: bonds (distance) C4'-P energy: -109.594 bonds (distance) P-C4' energy: -112.034 flat angles C4'-P-C4' energy: -126.356 flat angles P-C4'-P energy: -80.249 tors. eta vs tors. theta energy: -183.425 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1841.105295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.105295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.328898 (E_RNA) where: Base-Base interactions energy: -1231.850 where: short stacking energy: -509.072 Base-Backbone interact. energy: 3.680 local terms energy: -618.158728 where: bonds (distance) C4'-P energy: -111.718 bonds (distance) P-C4' energy: -111.883 flat angles C4'-P-C4' energy: -131.614 flat angles P-C4'-P energy: -97.947 tors. eta vs tors. theta energy: -164.996 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1771.045996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.045996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.438756 (E_RNA) where: Base-Base interactions energy: -1227.084 where: short stacking energy: -489.373 Base-Backbone interact. energy: -2.992 local terms energy: -544.362495 where: bonds (distance) C4'-P energy: -105.224 bonds (distance) P-C4' energy: -91.163 flat angles C4'-P-C4' energy: -128.798 flat angles P-C4'-P energy: -59.211 tors. eta vs tors. theta energy: -159.967 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1667.004632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.004632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.863118 (E_RNA) where: Base-Base interactions energy: -1128.155 where: short stacking energy: -474.062 Base-Backbone interact. energy: -2.410 local terms energy: -539.298306 where: bonds (distance) C4'-P energy: -88.086 bonds (distance) P-C4' energy: -96.263 flat angles C4'-P-C4' energy: -113.733 flat angles P-C4'-P energy: -80.277 tors. eta vs tors. theta energy: -160.940 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1565.964095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.964095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.890105 (E_RNA) where: Base-Base interactions energy: -1087.154 where: short stacking energy: -434.937 Base-Backbone interact. energy: -1.836 local terms energy: -486.900793 where: bonds (distance) C4'-P energy: -95.610 bonds (distance) P-C4' energy: -79.529 flat angles C4'-P-C4' energy: -114.934 flat angles P-C4'-P energy: -74.262 tors. eta vs tors. theta energy: -122.566 Dist. restrs. and SS energy: 9.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1564.668631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.668631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.865642 (E_RNA) where: Base-Base interactions energy: -1047.299 where: short stacking energy: -424.247 Base-Backbone interact. energy: -2.202 local terms energy: -525.364718 where: bonds (distance) C4'-P energy: -113.969 bonds (distance) P-C4' energy: -104.259 flat angles C4'-P-C4' energy: -99.298 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -126.101 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2210.263946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.263946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.082925 (E_RNA) where: Base-Base interactions energy: -1537.909 where: short stacking energy: -627.650 Base-Backbone interact. energy: -0.193 local terms energy: -674.981290 where: bonds (distance) C4'-P energy: -118.883 bonds (distance) P-C4' energy: -112.373 flat angles C4'-P-C4' energy: -151.558 flat angles P-C4'-P energy: -103.308 tors. eta vs tors. theta energy: -188.859 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2148.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.973191 (E_RNA) where: Base-Base interactions energy: -1489.445 where: short stacking energy: -613.816 Base-Backbone interact. energy: -3.558 local terms energy: -657.970053 where: bonds (distance) C4'-P energy: -132.089 bonds (distance) P-C4' energy: -107.217 flat angles C4'-P-C4' energy: -150.426 flat angles P-C4'-P energy: -78.862 tors. eta vs tors. theta energy: -189.376 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2016.912868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.912868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.885209 (E_RNA) where: Base-Base interactions energy: -1377.248 where: short stacking energy: -564.845 Base-Backbone interact. energy: -1.797 local terms energy: -641.840142 where: bonds (distance) C4'-P energy: -121.733 bonds (distance) P-C4' energy: -121.976 flat angles C4'-P-C4' energy: -134.539 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -177.016 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1969.826589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.826589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.316744 (E_RNA) where: Base-Base interactions energy: -1355.016 where: short stacking energy: -566.626 Base-Backbone interact. energy: 0.879 local terms energy: -621.180231 where: bonds (distance) C4'-P energy: -112.601 bonds (distance) P-C4' energy: -100.860 flat angles C4'-P-C4' energy: -139.425 flat angles P-C4'-P energy: -85.467 tors. eta vs tors. theta energy: -182.828 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1940.312250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.312250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.883930 (E_RNA) where: Base-Base interactions energy: -1358.689 where: short stacking energy: -558.886 Base-Backbone interact. energy: -1.818 local terms energy: -583.376704 where: bonds (distance) C4'-P energy: -93.943 bonds (distance) P-C4' energy: -102.401 flat angles C4'-P-C4' energy: -116.787 flat angles P-C4'-P energy: -95.242 tors. eta vs tors. theta energy: -175.004 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1867.812816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.812816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.068661 (E_RNA) where: Base-Base interactions energy: -1290.895 where: short stacking energy: -523.131 Base-Backbone interact. energy: -4.385 local terms energy: -574.789139 where: bonds (distance) C4'-P energy: -106.525 bonds (distance) P-C4' energy: -119.629 flat angles C4'-P-C4' energy: -122.201 flat angles P-C4'-P energy: -76.533 tors. eta vs tors. theta energy: -149.901 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: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1720.215047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.215047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.728686 (E_RNA) where: Base-Base interactions energy: -1204.217 where: short stacking energy: -476.606 Base-Backbone interact. energy: -1.530 local terms energy: -516.982292 where: bonds (distance) C4'-P energy: -111.980 bonds (distance) P-C4' energy: -80.351 flat angles C4'-P-C4' energy: -112.729 flat angles P-C4'-P energy: -67.739 tors. eta vs tors. theta energy: -144.183 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1627.372015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.372015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.646408 (E_RNA) where: Base-Base interactions energy: -1093.177 where: short stacking energy: -431.606 Base-Backbone interact. energy: -1.355 local terms energy: -543.115104 where: bonds (distance) C4'-P energy: -104.807 bonds (distance) P-C4' energy: -100.428 flat angles C4'-P-C4' energy: -115.480 flat angles P-C4'-P energy: -86.202 tors. eta vs tors. theta energy: -136.198 Dist. restrs. and SS energy: 10.274 (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: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1607.295888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.295888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.532351 (E_RNA) where: Base-Base interactions energy: -1106.902 where: short stacking energy: -475.935 Base-Backbone interact. energy: -0.261 local terms energy: -504.369947 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -80.649 flat angles C4'-P-C4' energy: -118.211 flat angles P-C4'-P energy: -72.671 tors. eta vs tors. theta energy: -150.413 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: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1474.450559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.450559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.953756 (E_RNA) where: Base-Base interactions energy: -1009.853 where: short stacking energy: -436.649 Base-Backbone interact. energy: 0.915 local terms energy: -479.015246 where: bonds (distance) C4'-P energy: -101.266 bonds (distance) P-C4' energy: -81.512 flat angles C4'-P-C4' energy: -109.456 flat angles P-C4'-P energy: -67.161 tors. eta vs tors. theta energy: -119.620 Dist. restrs. and SS energy: 13.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2168.066711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.066711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.079766 (E_RNA) where: Base-Base interactions energy: -1510.465 where: short stacking energy: -637.487 Base-Backbone interact. energy: -1.302 local terms energy: -658.313170 where: bonds (distance) C4'-P energy: -108.859 bonds (distance) P-C4' energy: -121.194 flat angles C4'-P-C4' energy: -141.226 flat angles P-C4'-P energy: -91.549 tors. eta vs tors. theta energy: -195.485 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2162.464037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.464037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.247731 (E_RNA) where: Base-Base interactions energy: -1517.193 where: short stacking energy: -603.276 Base-Backbone interact. energy: -3.102 local terms energy: -643.952951 where: bonds (distance) C4'-P energy: -113.188 bonds (distance) P-C4' energy: -120.238 flat angles C4'-P-C4' energy: -137.948 flat angles P-C4'-P energy: -87.999 tors. eta vs tors. theta energy: -184.579 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2040.344662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.344662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.013121 (E_RNA) where: Base-Base interactions energy: -1394.060 where: short stacking energy: -571.615 Base-Backbone interact. energy: 1.882 local terms energy: -651.835505 where: bonds (distance) C4'-P energy: -120.446 bonds (distance) P-C4' energy: -127.441 flat angles C4'-P-C4' energy: -137.261 flat angles P-C4'-P energy: -80.460 tors. eta vs tors. theta energy: -186.228 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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1967.506183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.506183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.207405 (E_RNA) where: Base-Base interactions energy: -1339.695 where: short stacking energy: -565.304 Base-Backbone interact. energy: -3.115 local terms energy: -627.396997 where: bonds (distance) C4'-P energy: -124.782 bonds (distance) P-C4' energy: -106.553 flat angles C4'-P-C4' energy: -132.139 flat angles P-C4'-P energy: -86.411 tors. eta vs tors. theta energy: -177.512 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1945.086026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.086026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.924532 (E_RNA) where: Base-Base interactions energy: -1328.291 where: short stacking energy: -530.853 Base-Backbone interact. energy: -3.996 local terms energy: -614.637958 where: bonds (distance) C4'-P energy: -119.561 bonds (distance) P-C4' energy: -105.761 flat angles C4'-P-C4' energy: -128.418 flat angles P-C4'-P energy: -92.021 tors. eta vs tors. theta energy: -168.877 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1823.759298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.759298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.316861 (E_RNA) where: Base-Base interactions energy: -1254.805 where: short stacking energy: -519.568 Base-Backbone interact. energy: 1.698 local terms energy: -575.210068 where: bonds (distance) C4'-P energy: -102.529 bonds (distance) P-C4' energy: -113.861 flat angles C4'-P-C4' energy: -115.114 flat angles P-C4'-P energy: -74.260 tors. eta vs tors. theta energy: -169.446 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1696.743992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.743992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.463177 (E_RNA) where: Base-Base interactions energy: -1144.701 where: short stacking energy: -464.864 Base-Backbone interact. energy: -1.392 local terms energy: -553.370798 where: bonds (distance) C4'-P energy: -119.162 bonds (distance) P-C4' energy: -100.513 flat angles C4'-P-C4' energy: -106.374 flat angles P-C4'-P energy: -76.951 tors. eta vs tors. theta energy: -150.370 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1672.649334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.649334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.518664 (E_RNA) where: Base-Base interactions energy: -1141.947 where: short stacking energy: -478.810 Base-Backbone interact. energy: 0.346 local terms energy: -538.918101 where: bonds (distance) C4'-P energy: -112.597 bonds (distance) P-C4' energy: -92.121 flat angles C4'-P-C4' energy: -116.852 flat angles P-C4'-P energy: -71.444 tors. eta vs tors. theta energy: -145.904 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1634.811356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.811356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.350746 (E_RNA) where: Base-Base interactions energy: -1117.480 where: short stacking energy: -468.095 Base-Backbone interact. energy: -1.110 local terms energy: -519.760484 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -108.163 flat angles C4'-P-C4' energy: -117.667 flat angles P-C4'-P energy: -66.733 tors. eta vs tors. theta energy: -139.222 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1375.569705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.569705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.940662 (E_RNA) where: Base-Base interactions energy: -937.653 where: short stacking energy: -388.754 Base-Backbone interact. energy: 4.141 local terms energy: -455.429375 where: bonds (distance) C4'-P energy: -80.070 bonds (distance) P-C4' energy: -107.636 flat angles C4'-P-C4' energy: -90.360 flat angles P-C4'-P energy: -73.652 tors. eta vs tors. theta energy: -103.711 Dist. restrs. and SS energy: 13.371 (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: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2181.763604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.763604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.354867 (E_RNA) where: Base-Base interactions energy: -1497.562 where: short stacking energy: -623.142 Base-Backbone interact. energy: -2.819 local terms energy: -683.973535 where: bonds (distance) C4'-P energy: -121.966 bonds (distance) P-C4' energy: -123.982 flat angles C4'-P-C4' energy: -142.053 flat angles P-C4'-P energy: -94.483 tors. eta vs tors. theta energy: -201.489 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2162.548828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.548828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.397143 (E_RNA) where: Base-Base interactions energy: -1511.452 where: short stacking energy: -618.270 Base-Backbone interact. energy: 2.358 local terms energy: -656.303073 where: bonds (distance) C4'-P energy: -115.750 bonds (distance) P-C4' energy: -117.334 flat angles C4'-P-C4' energy: -141.649 flat angles P-C4'-P energy: -103.177 tors. eta vs tors. theta energy: -178.394 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2006.082169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.082169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.233895 (E_RNA) where: Base-Base interactions energy: -1373.194 where: short stacking energy: -583.309 Base-Backbone interact. energy: -0.823 local terms energy: -636.217412 where: bonds (distance) C4'-P energy: -118.631 bonds (distance) P-C4' energy: -126.252 flat angles C4'-P-C4' energy: -140.549 flat angles P-C4'-P energy: -76.151 tors. eta vs tors. theta energy: -174.634 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1988.788744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.788744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.501843 (E_RNA) where: Base-Base interactions energy: -1369.392 where: short stacking energy: -553.802 Base-Backbone interact. energy: -3.898 local terms energy: -618.211908 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -136.888 flat angles P-C4'-P energy: -93.289 tors. eta vs tors. theta energy: -173.640 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1934.690247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.690247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.569363 (E_RNA) where: Base-Base interactions energy: -1339.786 where: short stacking energy: -583.152 Base-Backbone interact. energy: -2.537 local terms energy: -595.246056 where: bonds (distance) C4'-P energy: -98.309 bonds (distance) P-C4' energy: -113.340 flat angles C4'-P-C4' energy: -127.882 flat angles P-C4'-P energy: -80.063 tors. eta vs tors. theta energy: -175.653 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: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1817.119549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.119549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.998603 (E_RNA) where: Base-Base interactions energy: -1252.855 where: short stacking energy: -514.795 Base-Backbone interact. energy: 2.561 local terms energy: -569.704531 where: bonds (distance) C4'-P energy: -94.386 bonds (distance) P-C4' energy: -119.301 flat angles C4'-P-C4' energy: -120.042 flat angles P-C4'-P energy: -74.778 tors. eta vs tors. theta energy: -161.196 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: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1711.340859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.340859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.592055 (E_RNA) where: Base-Base interactions energy: -1169.370 where: short stacking energy: -482.895 Base-Backbone interact. energy: 1.759 local terms energy: -547.981236 where: bonds (distance) C4'-P energy: -94.057 bonds (distance) P-C4' energy: -100.862 flat angles C4'-P-C4' energy: -113.103 flat angles P-C4'-P energy: -89.593 tors. eta vs tors. theta energy: -150.366 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1658.012619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.012619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.645071 (E_RNA) where: Base-Base interactions energy: -1140.684 where: short stacking energy: -467.987 Base-Backbone interact. energy: -2.525 local terms energy: -517.436410 where: bonds (distance) C4'-P energy: -101.054 bonds (distance) P-C4' energy: -104.036 flat angles C4'-P-C4' energy: -107.947 flat angles P-C4'-P energy: -64.006 tors. eta vs tors. theta energy: -140.394 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1582.246557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.246557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.251745 (E_RNA) where: Base-Base interactions energy: -1084.980 where: short stacking energy: -451.752 Base-Backbone interact. energy: 3.511 local terms energy: -505.783023 where: bonds (distance) C4'-P energy: -89.303 bonds (distance) P-C4' energy: -102.391 flat angles C4'-P-C4' energy: -104.623 flat angles P-C4'-P energy: -66.500 tors. eta vs tors. theta energy: -142.965 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1387.054408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.054408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.505127 (E_RNA) where: Base-Base interactions energy: -952.798 where: short stacking energy: -375.771 Base-Backbone interact. energy: -2.444 local terms energy: -442.262719 where: bonds (distance) C4'-P energy: -101.937 bonds (distance) P-C4' energy: -96.394 flat angles C4'-P-C4' energy: -82.262 flat angles P-C4'-P energy: -64.283 tors. eta vs tors. theta energy: -97.387 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: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2222.512799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.512799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.306411 (E_RNA) where: Base-Base interactions energy: -1533.465 where: short stacking energy: -635.967 Base-Backbone interact. energy: -1.850 local terms energy: -688.990556 where: bonds (distance) C4'-P energy: -129.440 bonds (distance) P-C4' energy: -130.668 flat angles C4'-P-C4' energy: -140.861 flat angles P-C4'-P energy: -95.455 tors. eta vs tors. theta energy: -192.566 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: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2158.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.987369 (E_RNA) where: Base-Base interactions energy: -1517.671 where: short stacking energy: -609.502 Base-Backbone interact. energy: -1.107 local terms energy: -641.209232 where: bonds (distance) C4'-P energy: -120.001 bonds (distance) P-C4' energy: -106.804 flat angles C4'-P-C4' energy: -150.709 flat angles P-C4'-P energy: -84.547 tors. eta vs tors. theta energy: -179.149 Dist. restrs. and SS energy: 1.825 (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: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2014.132447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.132447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.061085 (E_RNA) where: Base-Base interactions energy: -1354.443 where: short stacking energy: -569.328 Base-Backbone interact. energy: -2.491 local terms energy: -661.126541 where: bonds (distance) C4'-P energy: -123.951 bonds (distance) P-C4' energy: -110.027 flat angles C4'-P-C4' energy: -141.157 flat angles P-C4'-P energy: -99.073 tors. eta vs tors. theta energy: -186.918 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1967.049063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.049063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.020075 (E_RNA) where: Base-Base interactions energy: -1351.921 where: short stacking energy: -566.086 Base-Backbone interact. energy: 1.618 local terms energy: -619.717657 where: bonds (distance) C4'-P energy: -97.090 bonds (distance) P-C4' energy: -124.841 flat angles C4'-P-C4' energy: -120.903 flat angles P-C4'-P energy: -97.737 tors. eta vs tors. theta energy: -179.146 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1940.329224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.329224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.479644 (E_RNA) where: Base-Base interactions energy: -1328.069 where: short stacking energy: -557.255 Base-Backbone interact. energy: 0.025 local terms energy: -616.435150 where: bonds (distance) C4'-P energy: -110.688 bonds (distance) P-C4' energy: -109.658 flat angles C4'-P-C4' energy: -127.525 flat angles P-C4'-P energy: -79.804 tors. eta vs tors. theta energy: -188.761 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1800.417040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.417040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.634259 (E_RNA) where: Base-Base interactions energy: -1245.609 where: short stacking energy: -520.496 Base-Backbone interact. energy: -2.212 local terms energy: -555.812732 where: bonds (distance) C4'-P energy: -93.353 bonds (distance) P-C4' energy: -108.413 flat angles C4'-P-C4' energy: -119.759 flat angles P-C4'-P energy: -79.645 tors. eta vs tors. theta energy: -154.643 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1731.499560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.499560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.597071 (E_RNA) where: Base-Base interactions energy: -1176.224 where: short stacking energy: -487.089 Base-Backbone interact. energy: -1.278 local terms energy: -557.094923 where: bonds (distance) C4'-P energy: -111.780 bonds (distance) P-C4' energy: -107.654 flat angles C4'-P-C4' energy: -109.809 flat angles P-C4'-P energy: -67.778 tors. eta vs tors. theta energy: -160.075 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1744.583698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.583698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.048166 (E_RNA) where: Base-Base interactions energy: -1199.662 where: short stacking energy: -512.190 Base-Backbone interact. energy: 0.712 local terms energy: -548.098806 where: bonds (distance) C4'-P energy: -80.629 bonds (distance) P-C4' energy: -112.219 flat angles C4'-P-C4' energy: -119.987 flat angles P-C4'-P energy: -68.920 tors. eta vs tors. theta energy: -166.343 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1496.259048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.259048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.490157 (E_RNA) where: Base-Base interactions energy: -987.449 where: short stacking energy: -424.259 Base-Backbone interact. energy: 2.294 local terms energy: -518.335477 where: bonds (distance) C4'-P energy: -95.737 bonds (distance) P-C4' energy: -94.271 flat angles C4'-P-C4' energy: -120.992 flat angles P-C4'-P energy: -79.556 tors. eta vs tors. theta energy: -127.779 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: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1425.765370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.765370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.286053 (E_RNA) where: Base-Base interactions energy: -1004.701 where: short stacking energy: -412.533 Base-Backbone interact. energy: 0.449 local terms energy: -434.034073 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -97.561 flat angles C4'-P-C4' energy: -94.156 flat angles P-C4'-P energy: -58.868 tors. eta vs tors. theta energy: -108.970 Dist. restrs. and SS energy: 12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2213.160760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.160760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.390102 (E_RNA) where: Base-Base interactions energy: -1542.650 where: short stacking energy: -626.184 Base-Backbone interact. energy: -2.907 local terms energy: -669.832345 where: bonds (distance) C4'-P energy: -115.542 bonds (distance) P-C4' energy: -125.631 flat angles C4'-P-C4' energy: -136.733 flat angles P-C4'-P energy: -99.842 tors. eta vs tors. theta energy: -192.084 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2160.093779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.093779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.799900 (E_RNA) where: Base-Base interactions energy: -1515.702 where: short stacking energy: -616.564 Base-Backbone interact. energy: -0.138 local terms energy: -650.960572 where: bonds (distance) C4'-P energy: -109.544 bonds (distance) P-C4' energy: -119.295 flat angles C4'-P-C4' energy: -147.067 flat angles P-C4'-P energy: -99.928 tors. eta vs tors. theta energy: -175.127 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2010.856183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.856183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.822554 (E_RNA) where: Base-Base interactions energy: -1395.624 where: short stacking energy: -581.501 Base-Backbone interact. energy: 0.033 local terms energy: -618.231712 where: bonds (distance) C4'-P energy: -108.011 bonds (distance) P-C4' energy: -109.601 flat angles C4'-P-C4' energy: -128.716 flat angles P-C4'-P energy: -89.530 tors. eta vs tors. theta energy: -182.373 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1948.624989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.624989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.962839 (E_RNA) where: Base-Base interactions energy: -1322.815 where: short stacking energy: -564.559 Base-Backbone interact. energy: -0.194 local terms energy: -626.953316 where: bonds (distance) C4'-P energy: -107.348 bonds (distance) P-C4' energy: -113.561 flat angles C4'-P-C4' energy: -140.152 flat angles P-C4'-P energy: -99.921 tors. eta vs tors. theta energy: -165.972 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1967.384313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.384313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.055117 (E_RNA) where: Base-Base interactions energy: -1375.462 where: short stacking energy: -579.232 Base-Backbone interact. energy: -1.804 local terms energy: -592.789204 where: bonds (distance) C4'-P energy: -106.816 bonds (distance) P-C4' energy: -106.924 flat angles C4'-P-C4' energy: -131.350 flat angles P-C4'-P energy: -75.334 tors. eta vs tors. theta energy: -172.366 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1800.123337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.123337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.389622 (E_RNA) where: Base-Base interactions energy: -1205.249 where: short stacking energy: -499.671 Base-Backbone interact. energy: 0.075 local terms energy: -598.216022 where: bonds (distance) C4'-P energy: -110.398 bonds (distance) P-C4' energy: -124.101 flat angles C4'-P-C4' energy: -134.409 flat angles P-C4'-P energy: -79.414 tors. eta vs tors. theta energy: -149.895 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1713.069756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.069756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.018317 (E_RNA) where: Base-Base interactions energy: -1176.592 where: short stacking energy: -486.277 Base-Backbone interact. energy: 4.686 local terms energy: -543.112323 where: bonds (distance) C4'-P energy: -103.747 bonds (distance) P-C4' energy: -97.630 flat angles C4'-P-C4' energy: -122.474 flat angles P-C4'-P energy: -80.757 tors. eta vs tors. theta energy: -138.504 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1705.975542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.975542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.663945 (E_RNA) where: Base-Base interactions energy: -1145.918 where: short stacking energy: -481.150 Base-Backbone interact. energy: -3.989 local terms energy: -558.756573 where: bonds (distance) C4'-P energy: -109.870 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -114.689 flat angles P-C4'-P energy: -75.605 tors. eta vs tors. theta energy: -148.563 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1520.277695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.277695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.316444 (E_RNA) where: Base-Base interactions energy: -1032.781 where: short stacking energy: -434.979 Base-Backbone interact. energy: 1.719 local terms energy: -498.254569 where: bonds (distance) C4'-P energy: -90.511 bonds (distance) P-C4' energy: -87.789 flat angles C4'-P-C4' energy: -121.480 flat angles P-C4'-P energy: -76.180 tors. eta vs tors. theta energy: -122.293 Dist. restrs. and SS energy: 9.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1448.576319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.576319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.937957 (E_RNA) where: Base-Base interactions energy: -957.448 where: short stacking energy: -389.479 Base-Backbone interact. energy: 0.451 local terms energy: -502.940176 where: bonds (distance) C4'-P energy: -117.381 bonds (distance) P-C4' energy: -108.537 flat angles C4'-P-C4' energy: -113.758 flat angles P-C4'-P energy: -61.905 tors. eta vs tors. theta energy: -101.359 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2163.470059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.470059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.706987 (E_RNA) where: Base-Base interactions energy: -1502.018 where: short stacking energy: -613.654 Base-Backbone interact. energy: 0.542 local terms energy: -664.230752 where: bonds (distance) C4'-P energy: -105.573 bonds (distance) P-C4' energy: -129.611 flat angles C4'-P-C4' energy: -143.442 flat angles P-C4'-P energy: -103.066 tors. eta vs tors. theta energy: -182.539 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: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2147.299289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.299289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.769638 (E_RNA) where: Base-Base interactions energy: -1487.880 where: short stacking energy: -613.770 Base-Backbone interact. energy: -2.764 local terms energy: -660.125823 where: bonds (distance) C4'-P energy: -121.429 bonds (distance) P-C4' energy: -120.771 flat angles C4'-P-C4' energy: -129.716 flat angles P-C4'-P energy: -94.107 tors. eta vs tors. theta energy: -194.102 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2003.569263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.569263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.816057 (E_RNA) where: Base-Base interactions energy: -1368.365 where: short stacking energy: -582.856 Base-Backbone interact. energy: -2.698 local terms energy: -636.753029 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -121.161 flat angles C4'-P-C4' energy: -130.320 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -187.047 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: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1950.678727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.678727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.617154 (E_RNA) where: Base-Base interactions energy: -1326.537 where: short stacking energy: -572.504 Base-Backbone interact. energy: -2.930 local terms energy: -626.150102 where: bonds (distance) C4'-P energy: -119.821 bonds (distance) P-C4' energy: -113.726 flat angles C4'-P-C4' energy: -136.024 flat angles P-C4'-P energy: -70.135 tors. eta vs tors. theta energy: -186.444 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1955.503800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.503800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.638626 (E_RNA) where: Base-Base interactions energy: -1361.154 where: short stacking energy: -586.653 Base-Backbone interact. energy: -4.526 local terms energy: -591.958037 where: bonds (distance) C4'-P energy: -112.272 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -127.891 flat angles P-C4'-P energy: -84.844 tors. eta vs tors. theta energy: -175.522 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1850.418427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.418427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.122443 (E_RNA) where: Base-Base interactions energy: -1257.554 where: short stacking energy: -524.091 Base-Backbone interact. energy: -1.421 local terms energy: -596.147128 where: bonds (distance) C4'-P energy: -95.539 bonds (distance) P-C4' energy: -110.110 flat angles C4'-P-C4' energy: -124.892 flat angles P-C4'-P energy: -96.409 tors. eta vs tors. theta energy: -169.196 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1787.242142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.242142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.140475 (E_RNA) where: Base-Base interactions energy: -1211.632 where: short stacking energy: -498.544 Base-Backbone interact. energy: -2.222 local terms energy: -576.286664 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -110.778 flat angles C4'-P-C4' energy: -133.114 flat angles P-C4'-P energy: -86.835 tors. eta vs tors. theta energy: -153.345 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1708.941155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.941155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.041634 (E_RNA) where: Base-Base interactions energy: -1181.973 where: short stacking energy: -499.426 Base-Backbone interact. energy: 1.562 local terms energy: -531.630454 where: bonds (distance) C4'-P energy: -105.745 bonds (distance) P-C4' energy: -110.927 flat angles C4'-P-C4' energy: -112.208 flat angles P-C4'-P energy: -59.657 tors. eta vs tors. theta energy: -143.094 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1577.250050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.250050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.194578 (E_RNA) where: Base-Base interactions energy: -1097.678 where: short stacking energy: -462.897 Base-Backbone interact. energy: 1.217 local terms energy: -485.733234 where: bonds (distance) C4'-P energy: -91.361 bonds (distance) P-C4' energy: -89.094 flat angles C4'-P-C4' energy: -124.547 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -123.906 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1500.171901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.171901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.072999 (E_RNA) where: Base-Base interactions energy: -1014.412 where: short stacking energy: -433.279 Base-Backbone interact. energy: -1.180 local terms energy: -493.481288 where: bonds (distance) C4'-P energy: -112.927 bonds (distance) P-C4' energy: -90.936 flat angles C4'-P-C4' energy: -115.447 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -125.632 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2200.685761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.685761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.680046 (E_RNA) where: Base-Base interactions energy: -1532.938 where: short stacking energy: -632.047 Base-Backbone interact. energy: 1.189 local terms energy: -671.930638 where: bonds (distance) C4'-P energy: -121.765 bonds (distance) P-C4' energy: -128.721 flat angles C4'-P-C4' energy: -138.156 flat angles P-C4'-P energy: -97.434 tors. eta vs tors. theta energy: -185.854 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: 97 Temperature: 0.950000 Total energy: -2140.677043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.677043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.708164 (E_RNA) where: Base-Base interactions energy: -1497.234 where: short stacking energy: -590.845 Base-Backbone interact. energy: -1.713 local terms energy: -644.761484 where: bonds (distance) C4'-P energy: -127.656 bonds (distance) P-C4' energy: -109.986 flat angles C4'-P-C4' energy: -132.692 flat angles P-C4'-P energy: -96.365 tors. eta vs tors. theta energy: -178.063 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2023.200598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.200598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.214799 (E_RNA) where: Base-Base interactions energy: -1376.184 where: short stacking energy: -579.614 Base-Backbone interact. energy: -1.963 local terms energy: -647.067453 where: bonds (distance) C4'-P energy: -107.871 bonds (distance) P-C4' energy: -117.471 flat angles C4'-P-C4' energy: -139.955 flat angles P-C4'-P energy: -95.188 tors. eta vs tors. theta energy: -186.581 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1970.722262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.722262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.803888 (E_RNA) where: Base-Base interactions energy: -1346.343 where: short stacking energy: -571.302 Base-Backbone interact. energy: -2.640 local terms energy: -626.820697 where: bonds (distance) C4'-P energy: -97.901 bonds (distance) P-C4' energy: -106.398 flat angles C4'-P-C4' energy: -137.074 flat angles P-C4'-P energy: -99.173 tors. eta vs tors. theta energy: -186.275 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1926.735785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.735785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.949111 (E_RNA) where: Base-Base interactions energy: -1350.219 where: short stacking energy: -541.109 Base-Backbone interact. energy: -1.808 local terms energy: -580.922222 where: bonds (distance) C4'-P energy: -105.718 bonds (distance) P-C4' energy: -94.460 flat angles C4'-P-C4' energy: -126.765 flat angles P-C4'-P energy: -78.297 tors. eta vs tors. theta energy: -175.682 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1818.812536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.812536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.883144 (E_RNA) where: Base-Base interactions energy: -1257.227 where: short stacking energy: -528.962 Base-Backbone interact. energy: -0.280 local terms energy: -564.376749 where: bonds (distance) C4'-P energy: -99.550 bonds (distance) P-C4' energy: -104.766 flat angles C4'-P-C4' energy: -127.644 flat angles P-C4'-P energy: -79.293 tors. eta vs tors. theta energy: -153.124 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1760.073881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.073881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.864828 (E_RNA) where: Base-Base interactions energy: -1175.825 where: short stacking energy: -488.746 Base-Backbone interact. energy: 2.133 local terms energy: -590.173035 where: bonds (distance) C4'-P energy: -126.345 bonds (distance) P-C4' energy: -109.559 flat angles C4'-P-C4' energy: -128.041 flat angles P-C4'-P energy: -72.823 tors. eta vs tors. theta energy: -153.405 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1623.611395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.611395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.190061 (E_RNA) where: Base-Base interactions energy: -1087.788 where: short stacking energy: -460.376 Base-Backbone interact. energy: -2.501 local terms energy: -538.901072 where: bonds (distance) C4'-P energy: -100.879 bonds (distance) P-C4' energy: -101.924 flat angles C4'-P-C4' energy: -110.117 flat angles P-C4'-P energy: -81.087 tors. eta vs tors. theta energy: -144.894 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: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1591.951440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.951440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.159470 (E_RNA) where: Base-Base interactions energy: -1078.608 where: short stacking energy: -439.516 Base-Backbone interact. energy: -1.667 local terms energy: -518.884263 where: bonds (distance) C4'-P energy: -85.880 bonds (distance) P-C4' energy: -110.395 flat angles C4'-P-C4' energy: -120.598 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -137.336 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1457.410996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.410996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.041965 (E_RNA) where: Base-Base interactions energy: -998.736 where: short stacking energy: -385.618 Base-Backbone interact. energy: -1.809 local terms energy: -463.496927 where: bonds (distance) C4'-P energy: -88.354 bonds (distance) P-C4' energy: -87.957 flat angles C4'-P-C4' energy: -102.136 flat angles P-C4'-P energy: -75.594 tors. eta vs tors. theta energy: -109.457 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2189.305725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.305725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.437081 (E_RNA) where: Base-Base interactions energy: -1513.531 where: short stacking energy: -631.306 Base-Backbone interact. energy: -3.391 local terms energy: -675.515345 where: bonds (distance) C4'-P energy: -128.429 bonds (distance) P-C4' energy: -119.348 flat angles C4'-P-C4' energy: -145.476 flat angles P-C4'-P energy: -91.314 tors. eta vs tors. theta energy: -190.949 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2110.563226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.563226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.376684 (E_RNA) where: Base-Base interactions energy: -1472.001 where: short stacking energy: -584.305 Base-Backbone interact. energy: -4.579 local terms energy: -636.797073 where: bonds (distance) C4'-P energy: -116.111 bonds (distance) P-C4' energy: -123.751 flat angles C4'-P-C4' energy: -127.845 flat angles P-C4'-P energy: -90.221 tors. eta vs tors. theta energy: -178.869 Dist. restrs. and SS energy: 2.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1976.971258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.272883 (E_RNA) where: Base-Base interactions energy: -1327.576 where: short stacking energy: -566.105 Base-Backbone interact. energy: -4.334 local terms energy: -648.363040 where: bonds (distance) C4'-P energy: -114.662 bonds (distance) P-C4' energy: -125.306 flat angles C4'-P-C4' energy: -138.445 flat angles P-C4'-P energy: -86.290 tors. eta vs tors. theta energy: -183.660 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1993.488482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.488482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.283481 (E_RNA) where: Base-Base interactions energy: -1359.009 where: short stacking energy: -564.765 Base-Backbone interact. energy: 1.242 local terms energy: -638.516633 where: bonds (distance) C4'-P energy: -115.416 bonds (distance) P-C4' energy: -118.451 flat angles C4'-P-C4' energy: -128.324 flat angles P-C4'-P energy: -95.443 tors. eta vs tors. theta energy: -180.882 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1882.330032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.330032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.783625 (E_RNA) where: Base-Base interactions energy: -1282.392 where: short stacking energy: -549.082 Base-Backbone interact. energy: 1.846 local terms energy: -604.238057 where: bonds (distance) C4'-P energy: -104.779 bonds (distance) P-C4' energy: -119.322 flat angles C4'-P-C4' energy: -127.479 flat angles P-C4'-P energy: -90.251 tors. eta vs tors. theta energy: -162.407 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1792.658273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.658273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.635329 (E_RNA) where: Base-Base interactions energy: -1219.078 where: short stacking energy: -482.687 Base-Backbone interact. energy: -1.360 local terms energy: -577.197983 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -129.993 flat angles P-C4'-P energy: -79.473 tors. eta vs tors. theta energy: -139.324 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: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1779.548474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.548474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.682344 (E_RNA) where: Base-Base interactions energy: -1221.399 where: short stacking energy: -494.411 Base-Backbone interact. energy: 4.352 local terms energy: -564.634671 where: bonds (distance) C4'-P energy: -85.070 bonds (distance) P-C4' energy: -100.497 flat angles C4'-P-C4' energy: -129.715 flat angles P-C4'-P energy: -91.303 tors. eta vs tors. theta energy: -158.050 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1646.162438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.162438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.102645 (E_RNA) where: Base-Base interactions energy: -1127.720 where: short stacking energy: -478.533 Base-Backbone interact. energy: -1.954 local terms energy: -520.428974 where: bonds (distance) C4'-P energy: -108.203 bonds (distance) P-C4' energy: -100.440 flat angles C4'-P-C4' energy: -102.994 flat angles P-C4'-P energy: -67.910 tors. eta vs tors. theta energy: -140.883 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1599.147727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.147727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.481920 (E_RNA) where: Base-Base interactions energy: -1076.549 where: short stacking energy: -449.461 Base-Backbone interact. energy: -1.483 local terms energy: -527.449709 where: bonds (distance) C4'-P energy: -103.995 bonds (distance) P-C4' energy: -111.643 flat angles C4'-P-C4' energy: -106.153 flat angles P-C4'-P energy: -74.431 tors. eta vs tors. theta energy: -131.228 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1491.824306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.824306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.783503 (E_RNA) where: Base-Base interactions energy: -1032.585 where: short stacking energy: -414.687 Base-Backbone interact. energy: -0.829 local terms energy: -466.369466 where: bonds (distance) C4'-P energy: -90.685 bonds (distance) P-C4' energy: -100.224 flat angles C4'-P-C4' energy: -118.477 flat angles P-C4'-P energy: -52.750 tors. eta vs tors. theta energy: -104.234 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2203.100473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.100473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.206257 (E_RNA) where: Base-Base interactions energy: -1532.795 where: short stacking energy: -622.259 Base-Backbone interact. energy: -2.183 local terms energy: -670.227586 where: bonds (distance) C4'-P energy: -115.357 bonds (distance) P-C4' energy: -125.094 flat angles C4'-P-C4' energy: -136.962 flat angles P-C4'-P energy: -102.950 tors. eta vs tors. theta energy: -189.864 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2123.644068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.644068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.968178 (E_RNA) where: Base-Base interactions energy: -1455.633 where: short stacking energy: -605.855 Base-Backbone interact. energy: -6.392 local terms energy: -664.942757 where: bonds (distance) C4'-P energy: -112.700 bonds (distance) P-C4' energy: -124.021 flat angles C4'-P-C4' energy: -143.599 flat angles P-C4'-P energy: -104.798 tors. eta vs tors. theta energy: -179.825 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1982.226255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.226255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.974284 (E_RNA) where: Base-Base interactions energy: -1348.408 where: short stacking energy: -583.417 Base-Backbone interact. energy: -1.279 local terms energy: -635.287776 where: bonds (distance) C4'-P energy: -116.396 bonds (distance) P-C4' energy: -120.599 flat angles C4'-P-C4' energy: -133.311 flat angles P-C4'-P energy: -86.356 tors. eta vs tors. theta energy: -178.625 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1964.831761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.831761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.209796 (E_RNA) where: Base-Base interactions energy: -1354.510 where: short stacking energy: -569.328 Base-Backbone interact. energy: 0.176 local terms energy: -612.876222 where: bonds (distance) C4'-P energy: -93.732 bonds (distance) P-C4' energy: -108.036 flat angles C4'-P-C4' energy: -134.529 flat angles P-C4'-P energy: -95.010 tors. eta vs tors. theta energy: -181.570 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1904.853518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.853518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.944683 (E_RNA) where: Base-Base interactions energy: -1318.821 where: short stacking energy: -546.140 Base-Backbone interact. energy: -4.172 local terms energy: -584.951124 where: bonds (distance) C4'-P energy: -107.646 bonds (distance) P-C4' energy: -98.804 flat angles C4'-P-C4' energy: -129.268 flat angles P-C4'-P energy: -82.990 tors. eta vs tors. theta energy: -166.244 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1820.231912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.231912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.370673 (E_RNA) where: Base-Base interactions energy: -1260.095 where: short stacking energy: -515.548 Base-Backbone interact. energy: -1.107 local terms energy: -562.168183 where: bonds (distance) C4'-P energy: -105.060 bonds (distance) P-C4' energy: -103.225 flat angles C4'-P-C4' energy: -132.408 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -154.454 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: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1765.292768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.292768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.559561 (E_RNA) where: Base-Base interactions energy: -1222.422 where: short stacking energy: -509.425 Base-Backbone interact. energy: 1.063 local terms energy: -547.200974 where: bonds (distance) C4'-P energy: -93.838 bonds (distance) P-C4' energy: -99.914 flat angles C4'-P-C4' energy: -127.753 flat angles P-C4'-P energy: -67.399 tors. eta vs tors. theta energy: -158.297 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: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1635.823121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.823121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.486859 (E_RNA) where: Base-Base interactions energy: -1101.904 where: short stacking energy: -460.061 Base-Backbone interact. energy: -2.923 local terms energy: -534.660147 where: bonds (distance) C4'-P energy: -94.017 bonds (distance) P-C4' energy: -113.905 flat angles C4'-P-C4' energy: -123.953 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -136.288 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1556.707957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.707957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.539842 (E_RNA) where: Base-Base interactions energy: -1069.825 where: short stacking energy: -459.984 Base-Backbone interact. energy: 1.328 local terms energy: -494.042264 where: bonds (distance) C4'-P energy: -92.317 bonds (distance) P-C4' energy: -94.974 flat angles C4'-P-C4' energy: -109.199 flat angles P-C4'-P energy: -70.534 tors. eta vs tors. theta energy: -127.018 Dist. restrs. and SS energy: 5.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1491.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.184001 (E_RNA) where: Base-Base interactions energy: -1015.350 where: short stacking energy: -428.817 Base-Backbone interact. energy: -1.954 local terms energy: -481.880357 where: bonds (distance) C4'-P energy: -96.218 bonds (distance) P-C4' energy: -100.449 flat angles C4'-P-C4' energy: -98.708 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -135.148 Dist. restrs. and SS energy: 7.205 (S_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: 100 Temperature: 0.900000 Total energy: -2177.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.921795 (E_RNA) where: Base-Base interactions energy: -1510.852 where: short stacking energy: -616.703 Base-Backbone interact. energy: -2.762 local terms energy: -666.307783 where: bonds (distance) C4'-P energy: -114.633 bonds (distance) P-C4' energy: -133.655 flat angles C4'-P-C4' energy: -130.322 flat angles P-C4'-P energy: -95.166 tors. eta vs tors. theta energy: -192.533 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: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2130.443639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.443639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.255081 (E_RNA) where: Base-Base interactions energy: -1478.430 where: short stacking energy: -614.520 Base-Backbone interact. energy: -2.453 local terms energy: -650.371956 where: bonds (distance) C4'-P energy: -115.323 bonds (distance) P-C4' energy: -119.828 flat angles C4'-P-C4' energy: -136.924 flat angles P-C4'-P energy: -102.914 tors. eta vs tors. theta energy: -175.383 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2002.108057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.108057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.058847 (E_RNA) where: Base-Base interactions energy: -1364.401 where: short stacking energy: -564.714 Base-Backbone interact. energy: -3.115 local terms energy: -636.542804 where: bonds (distance) C4'-P energy: -130.144 bonds (distance) P-C4' energy: -114.933 flat angles C4'-P-C4' energy: -132.193 flat angles P-C4'-P energy: -90.570 tors. eta vs tors. theta energy: -168.703 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: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1945.431476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.431476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.013347 (E_RNA) where: Base-Base interactions energy: -1344.306 where: short stacking energy: -559.171 Base-Backbone interact. energy: -1.380 local terms energy: -602.326840 where: bonds (distance) C4'-P energy: -92.552 bonds (distance) P-C4' energy: -115.922 flat angles C4'-P-C4' energy: -139.133 flat angles P-C4'-P energy: -83.831 tors. eta vs tors. theta energy: -170.889 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1934.015762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.015762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.892413 (E_RNA) where: Base-Base interactions energy: -1323.087 where: short stacking energy: -542.270 Base-Backbone interact. energy: -4.084 local terms energy: -609.721428 where: bonds (distance) C4'-P energy: -114.776 bonds (distance) P-C4' energy: -99.395 flat angles C4'-P-C4' energy: -125.331 flat angles P-C4'-P energy: -96.498 tors. eta vs tors. theta energy: -173.722 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1809.836039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.836039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.229964 (E_RNA) where: Base-Base interactions energy: -1221.822 where: short stacking energy: -508.213 Base-Backbone interact. energy: -1.687 local terms energy: -589.720700 where: bonds (distance) C4'-P energy: -125.372 bonds (distance) P-C4' energy: -103.433 flat angles C4'-P-C4' energy: -118.566 flat angles P-C4'-P energy: -84.604 tors. eta vs tors. theta energy: -157.744 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: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1771.109550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.109550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.997232 (E_RNA) where: Base-Base interactions energy: -1226.215 where: short stacking energy: -513.560 Base-Backbone interact. energy: -2.502 local terms energy: -548.280964 where: bonds (distance) C4'-P energy: -103.133 bonds (distance) P-C4' energy: -110.022 flat angles C4'-P-C4' energy: -114.704 flat angles P-C4'-P energy: -68.490 tors. eta vs tors. theta energy: -151.932 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1618.199299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.199299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.058700 (E_RNA) where: Base-Base interactions energy: -1110.672 where: short stacking energy: -461.294 Base-Backbone interact. energy: -1.191 local terms energy: -510.195797 where: bonds (distance) C4'-P energy: -88.489 bonds (distance) P-C4' energy: -93.605 flat angles C4'-P-C4' energy: -123.628 flat angles P-C4'-P energy: -55.057 tors. eta vs tors. theta energy: -149.417 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1562.440380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.440380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.650252 (E_RNA) where: Base-Base interactions energy: -1048.597 where: short stacking energy: -443.053 Base-Backbone interact. energy: -2.472 local terms energy: -515.581544 where: bonds (distance) C4'-P energy: -92.417 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -98.071 flat angles P-C4'-P energy: -69.453 tors. eta vs tors. theta energy: -126.848 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1469.458471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.458471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.862673 (E_RNA) where: Base-Base interactions energy: -995.963 where: short stacking energy: -423.347 Base-Backbone interact. energy: -3.886 local terms energy: -484.013124 where: bonds (distance) C4'-P energy: -73.991 bonds (distance) P-C4' energy: -112.527 flat angles C4'-P-C4' energy: -114.093 flat angles P-C4'-P energy: -64.898 tors. eta vs tors. theta energy: -118.505 Dist. restrs. and SS energy: 14.404 (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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2193.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.130069 (E_RNA) where: Base-Base interactions energy: -1506.918 where: short stacking energy: -624.161 Base-Backbone interact. energy: -1.201 local terms energy: -688.011714 where: bonds (distance) C4'-P energy: -140.778 bonds (distance) P-C4' energy: -127.279 flat angles C4'-P-C4' energy: -143.480 flat angles P-C4'-P energy: -99.232 tors. eta vs tors. theta energy: -177.243 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2088.013196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.013196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.035072 (E_RNA) where: Base-Base interactions energy: -1437.687 where: short stacking energy: -604.808 Base-Backbone interact. energy: -1.565 local terms energy: -650.782530 where: bonds (distance) C4'-P energy: -117.706 bonds (distance) P-C4' energy: -112.183 flat angles C4'-P-C4' energy: -144.459 flat angles P-C4'-P energy: -83.743 tors. eta vs tors. theta energy: -192.693 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: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2032.714101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.714101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.933133 (E_RNA) where: Base-Base interactions energy: -1428.573 where: short stacking energy: -572.858 Base-Backbone interact. energy: -0.390 local terms energy: -606.970432 where: bonds (distance) C4'-P energy: -115.159 bonds (distance) P-C4' energy: -118.241 flat angles C4'-P-C4' energy: -127.439 flat angles P-C4'-P energy: -74.634 tors. eta vs tors. theta energy: -171.497 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2022.666021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.666021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.680314 (E_RNA) where: Base-Base interactions energy: -1385.114 where: short stacking energy: -593.864 Base-Backbone interact. energy: 3.475 local terms energy: -644.041540 where: bonds (distance) C4'-P energy: -122.929 bonds (distance) P-C4' energy: -114.913 flat angles C4'-P-C4' energy: -137.286 flat angles P-C4'-P energy: -81.553 tors. eta vs tors. theta energy: -187.360 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1910.030186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.030186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.005571 (E_RNA) where: Base-Base interactions energy: -1314.380 where: short stacking energy: -552.219 Base-Backbone interact. energy: -2.222 local terms energy: -598.403693 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -102.423 flat angles C4'-P-C4' energy: -141.400 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -172.544 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1851.817662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.817662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.044996 (E_RNA) where: Base-Base interactions energy: -1267.962 where: short stacking energy: -541.852 Base-Backbone interact. energy: 2.724 local terms energy: -590.807811 where: bonds (distance) C4'-P energy: -111.776 bonds (distance) P-C4' energy: -113.966 flat angles C4'-P-C4' energy: -120.309 flat angles P-C4'-P energy: -81.881 tors. eta vs tors. theta energy: -162.876 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1770.086458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.086458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.745410 (E_RNA) where: Base-Base interactions energy: -1214.913 where: short stacking energy: -513.697 Base-Backbone interact. energy: 0.815 local terms energy: -559.647042 where: bonds (distance) C4'-P energy: -95.404 bonds (distance) P-C4' energy: -107.716 flat angles C4'-P-C4' energy: -123.450 flat angles P-C4'-P energy: -72.574 tors. eta vs tors. theta energy: -160.503 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: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1621.960681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.960681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.288296 (E_RNA) where: Base-Base interactions energy: -1136.556 where: short stacking energy: -462.227 Base-Backbone interact. energy: -3.339 local terms energy: -484.392667 where: bonds (distance) C4'-P energy: -96.470 bonds (distance) P-C4' energy: -88.226 flat angles C4'-P-C4' energy: -104.798 flat angles P-C4'-P energy: -59.834 tors. eta vs tors. theta energy: -135.065 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: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1571.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.077791 (E_RNA) where: Base-Base interactions energy: -1060.715 where: short stacking energy: -418.848 Base-Backbone interact. energy: -0.077 local terms energy: -514.285639 where: bonds (distance) C4'-P energy: -107.597 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -103.204 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -132.544 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: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1484.637569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.637569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.596422 (E_RNA) where: Base-Base interactions energy: -1024.706 where: short stacking energy: -434.647 Base-Backbone interact. energy: -2.331 local terms energy: -469.560265 where: bonds (distance) C4'-P energy: -97.619 bonds (distance) P-C4' energy: -102.935 flat angles C4'-P-C4' energy: -89.275 flat angles P-C4'-P energy: -61.119 tors. eta vs tors. theta energy: -118.612 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2165.337193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.337193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.878553 (E_RNA) where: Base-Base interactions energy: -1497.256 where: short stacking energy: -629.480 Base-Backbone interact. energy: -2.584 local terms energy: -667.039082 where: bonds (distance) C4'-P energy: -120.161 bonds (distance) P-C4' energy: -124.620 flat angles C4'-P-C4' energy: -142.061 flat angles P-C4'-P energy: -95.985 tors. eta vs tors. theta energy: -184.212 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2101.769324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.769324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.310440 (E_RNA) where: Base-Base interactions energy: -1451.760 where: short stacking energy: -592.121 Base-Backbone interact. energy: 0.460 local terms energy: -652.010572 where: bonds (distance) C4'-P energy: -121.292 bonds (distance) P-C4' energy: -122.556 flat angles C4'-P-C4' energy: -125.611 flat angles P-C4'-P energy: -100.722 tors. eta vs tors. theta energy: -181.830 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2029.511074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.511074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.157461 (E_RNA) where: Base-Base interactions energy: -1413.393 where: short stacking energy: -592.234 Base-Backbone interact. energy: -2.637 local terms energy: -617.126823 where: bonds (distance) C4'-P energy: -112.839 bonds (distance) P-C4' energy: -105.497 flat angles C4'-P-C4' energy: -130.578 flat angles P-C4'-P energy: -93.709 tors. eta vs tors. theta energy: -174.504 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1998.673647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.673647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.674161 (E_RNA) where: Base-Base interactions energy: -1372.690 where: short stacking energy: -576.387 Base-Backbone interact. energy: -0.615 local terms energy: -629.369747 where: bonds (distance) C4'-P energy: -118.496 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -139.642 flat angles P-C4'-P energy: -71.285 tors. eta vs tors. theta energy: -185.446 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1905.159817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.159817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.094555 (E_RNA) where: Base-Base interactions energy: -1301.998 where: short stacking energy: -548.943 Base-Backbone interact. energy: -1.698 local terms energy: -605.398892 where: bonds (distance) C4'-P energy: -109.710 bonds (distance) P-C4' energy: -107.797 flat angles C4'-P-C4' energy: -131.463 flat angles P-C4'-P energy: -80.992 tors. eta vs tors. theta energy: -175.437 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1860.393331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.393331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.455532 (E_RNA) where: Base-Base interactions energy: -1278.638 where: short stacking energy: -522.395 Base-Backbone interact. energy: -1.226 local terms energy: -583.592235 where: bonds (distance) C4'-P energy: -106.445 bonds (distance) P-C4' energy: -103.827 flat angles C4'-P-C4' energy: -123.558 flat angles P-C4'-P energy: -84.738 tors. eta vs tors. theta energy: -165.025 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: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1773.630937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.630937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.501944 (E_RNA) where: Base-Base interactions energy: -1215.087 where: short stacking energy: -500.489 Base-Backbone interact. energy: 1.200 local terms energy: -562.614890 where: bonds (distance) C4'-P energy: -122.011 bonds (distance) P-C4' energy: -96.395 flat angles C4'-P-C4' energy: -108.666 flat angles P-C4'-P energy: -88.560 tors. eta vs tors. theta energy: -146.983 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1636.856595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.856595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.261296 (E_RNA) where: Base-Base interactions energy: -1116.458 where: short stacking energy: -485.503 Base-Backbone interact. energy: -2.161 local terms energy: -521.642127 where: bonds (distance) C4'-P energy: -112.901 bonds (distance) P-C4' energy: -77.708 flat angles C4'-P-C4' energy: -121.114 flat angles P-C4'-P energy: -67.153 tors. eta vs tors. theta energy: -142.767 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: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1530.542447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.542447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.762780 (E_RNA) where: Base-Base interactions energy: -1061.350 where: short stacking energy: -431.683 Base-Backbone interact. energy: 1.890 local terms energy: -483.302839 where: bonds (distance) C4'-P energy: -105.572 bonds (distance) P-C4' energy: -99.411 flat angles C4'-P-C4' energy: -102.802 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -118.216 Dist. restrs. and SS energy: 12.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1469.953111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.953111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.575459 (E_RNA) where: Base-Base interactions energy: -1003.419 where: short stacking energy: -418.253 Base-Backbone interact. energy: 0.492 local terms energy: -478.648444 where: bonds (distance) C4'-P energy: -96.155 bonds (distance) P-C4' energy: -83.276 flat angles C4'-P-C4' energy: -114.012 flat angles P-C4'-P energy: -70.220 tors. eta vs tors. theta energy: -114.986 Dist. restrs. and SS energy: 11.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2168.577485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.577485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.556954 (E_RNA) where: Base-Base interactions energy: -1502.809 where: short stacking energy: -617.518 Base-Backbone interact. energy: -5.521 local terms energy: -663.227287 where: bonds (distance) C4'-P energy: -113.036 bonds (distance) P-C4' energy: -119.314 flat angles C4'-P-C4' energy: -146.682 flat angles P-C4'-P energy: -97.286 tors. eta vs tors. theta energy: -186.909 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2111.359791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.359791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.552267 (E_RNA) where: Base-Base interactions energy: -1443.752 where: short stacking energy: -594.962 Base-Backbone interact. energy: -6.838 local terms energy: -662.962872 where: bonds (distance) C4'-P energy: -122.013 bonds (distance) P-C4' energy: -126.530 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -87.311 tors. eta vs tors. theta energy: -189.624 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: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1996.115363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.115363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.502233 (E_RNA) where: Base-Base interactions energy: -1362.551 where: short stacking energy: -591.418 Base-Backbone interact. energy: -2.570 local terms energy: -633.381528 where: bonds (distance) C4'-P energy: -108.220 bonds (distance) P-C4' energy: -109.087 flat angles C4'-P-C4' energy: -145.645 flat angles P-C4'-P energy: -91.562 tors. eta vs tors. theta energy: -178.868 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: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2000.575577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.575577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.503954 (E_RNA) where: Base-Base interactions energy: -1396.380 where: short stacking energy: -572.840 Base-Backbone interact. energy: -2.686 local terms energy: -604.437292 where: bonds (distance) C4'-P energy: -105.475 bonds (distance) P-C4' energy: -97.290 flat angles C4'-P-C4' energy: -132.142 flat angles P-C4'-P energy: -85.529 tors. eta vs tors. theta energy: -184.002 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1903.411970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.411970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.296935 (E_RNA) where: Base-Base interactions energy: -1290.703 where: short stacking energy: -533.638 Base-Backbone interact. energy: -3.402 local terms energy: -613.191176 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -112.885 flat angles C4'-P-C4' energy: -136.839 flat angles P-C4'-P energy: -80.695 tors. eta vs tors. theta energy: -178.862 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1768.655432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.655432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.636895 (E_RNA) where: Base-Base interactions energy: -1184.335 where: short stacking energy: -478.734 Base-Backbone interact. energy: -1.419 local terms energy: -587.883286 where: bonds (distance) C4'-P energy: -106.785 bonds (distance) P-C4' energy: -120.710 flat angles C4'-P-C4' energy: -124.081 flat angles P-C4'-P energy: -78.810 tors. eta vs tors. theta energy: -157.497 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1787.927835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.927835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.584444 (E_RNA) where: Base-Base interactions energy: -1245.073 where: short stacking energy: -486.713 Base-Backbone interact. energy: -3.914 local terms energy: -543.597641 where: bonds (distance) C4'-P energy: -95.760 bonds (distance) P-C4' energy: -96.715 flat angles C4'-P-C4' energy: -119.760 flat angles P-C4'-P energy: -79.761 tors. eta vs tors. theta energy: -151.602 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1625.319112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.319112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.819713 (E_RNA) where: Base-Base interactions energy: -1127.930 where: short stacking energy: -473.926 Base-Backbone interact. energy: 0.184 local terms energy: -501.073635 where: bonds (distance) C4'-P energy: -112.300 bonds (distance) P-C4' energy: -76.447 flat angles C4'-P-C4' energy: -104.775 flat angles P-C4'-P energy: -71.561 tors. eta vs tors. theta energy: -135.991 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1559.716944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.716944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.877953 (E_RNA) where: Base-Base interactions energy: -1087.817 where: short stacking energy: -439.975 Base-Backbone interact. energy: -3.166 local terms energy: -471.894481 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -80.154 flat angles C4'-P-C4' energy: -103.764 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -125.523 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: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1465.743033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.743033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.605669 (E_RNA) where: Base-Base interactions energy: -1021.136 where: short stacking energy: -420.721 Base-Backbone interact. energy: -0.049 local terms energy: -453.420288 where: bonds (distance) C4'-P energy: -90.826 bonds (distance) P-C4' energy: -99.357 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -110.989 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2184.432317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.432317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.510840 (E_RNA) where: Base-Base interactions energy: -1502.818 where: short stacking energy: -625.359 Base-Backbone interact. energy: -4.439 local terms energy: -681.254596 where: bonds (distance) C4'-P energy: -122.397 bonds (distance) P-C4' energy: -131.311 flat angles C4'-P-C4' energy: -137.495 flat angles P-C4'-P energy: -99.378 tors. eta vs tors. theta energy: -190.674 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2139.855581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.855581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.545288 (E_RNA) where: Base-Base interactions energy: -1502.443 where: short stacking energy: -628.177 Base-Backbone interact. energy: -2.099 local terms energy: -637.003060 where: bonds (distance) C4'-P energy: -106.794 bonds (distance) P-C4' energy: -117.234 flat angles C4'-P-C4' energy: -122.680 flat angles P-C4'-P energy: -96.289 tors. eta vs tors. theta energy: -194.005 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2008.269216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.269216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.552945 (E_RNA) where: Base-Base interactions energy: -1382.389 where: short stacking energy: -556.340 Base-Backbone interact. energy: -0.088 local terms energy: -629.075352 where: bonds (distance) C4'-P energy: -114.353 bonds (distance) P-C4' energy: -108.499 flat angles C4'-P-C4' energy: -128.554 flat angles P-C4'-P energy: -93.304 tors. eta vs tors. theta energy: -184.365 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: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2004.454482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.454482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.014099 (E_RNA) where: Base-Base interactions energy: -1375.952 where: short stacking energy: -579.855 Base-Backbone interact. energy: -0.712 local terms energy: -632.349846 where: bonds (distance) C4'-P energy: -110.164 bonds (distance) P-C4' energy: -122.552 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -81.154 tors. eta vs tors. theta energy: -182.349 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1883.516907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.516907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.954552 (E_RNA) where: Base-Base interactions energy: -1272.047 where: short stacking energy: -518.978 Base-Backbone interact. energy: -2.644 local terms energy: -612.263131 where: bonds (distance) C4'-P energy: -114.413 bonds (distance) P-C4' energy: -106.972 flat angles C4'-P-C4' energy: -135.210 flat angles P-C4'-P energy: -88.862 tors. eta vs tors. theta energy: -166.806 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1794.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.741087 (E_RNA) where: Base-Base interactions energy: -1227.828 where: short stacking energy: -507.120 Base-Backbone interact. energy: -1.507 local terms energy: -567.406176 where: bonds (distance) C4'-P energy: -105.402 bonds (distance) P-C4' energy: -100.495 flat angles C4'-P-C4' energy: -129.049 flat angles P-C4'-P energy: -78.776 tors. eta vs tors. theta energy: -153.685 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1714.871251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.871251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.471499 (E_RNA) where: Base-Base interactions energy: -1175.051 where: short stacking energy: -495.654 Base-Backbone interact. energy: -2.199 local terms energy: -541.220955 where: bonds (distance) C4'-P energy: -99.984 bonds (distance) P-C4' energy: -110.828 flat angles C4'-P-C4' energy: -115.348 flat angles P-C4'-P energy: -69.041 tors. eta vs tors. theta energy: -146.020 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1615.986886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.986886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.810975 (E_RNA) where: Base-Base interactions energy: -1087.569 where: short stacking energy: -478.020 Base-Backbone interact. energy: 0.730 local terms energy: -535.971272 where: bonds (distance) C4'-P energy: -99.042 bonds (distance) P-C4' energy: -117.337 flat angles C4'-P-C4' energy: -116.795 flat angles P-C4'-P energy: -66.269 tors. eta vs tors. theta energy: -136.528 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1593.675020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.675020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.666512 (E_RNA) where: Base-Base interactions energy: -1051.455 where: short stacking energy: -443.308 Base-Backbone interact. energy: -1.571 local terms energy: -545.639893 where: bonds (distance) C4'-P energy: -97.226 bonds (distance) P-C4' energy: -114.746 flat angles C4'-P-C4' energy: -125.761 flat angles P-C4'-P energy: -65.866 tors. eta vs tors. theta energy: -142.041 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1497.045664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.045664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.689872 (E_RNA) where: Base-Base interactions energy: -1016.715 where: short stacking energy: -408.625 Base-Backbone interact. energy: 1.192 local terms energy: -494.166922 where: bonds (distance) C4'-P energy: -98.227 bonds (distance) P-C4' energy: -96.053 flat angles C4'-P-C4' energy: -112.135 flat angles P-C4'-P energy: -71.193 tors. eta vs tors. theta energy: -116.559 Dist. restrs. and SS energy: 12.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2167.816761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.816761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.820192 (E_RNA) where: Base-Base interactions energy: -1503.687 where: short stacking energy: -620.526 Base-Backbone interact. energy: -1.374 local terms energy: -665.759071 where: bonds (distance) C4'-P energy: -122.287 bonds (distance) P-C4' energy: -127.506 flat angles C4'-P-C4' energy: -143.255 flat angles P-C4'-P energy: -91.438 tors. eta vs tors. theta energy: -181.274 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: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2159.526489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.526489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.583702 (E_RNA) where: Base-Base interactions energy: -1508.175 where: short stacking energy: -612.108 Base-Backbone interact. energy: -3.730 local terms energy: -649.678680 where: bonds (distance) C4'-P energy: -107.312 bonds (distance) P-C4' energy: -122.323 flat angles C4'-P-C4' energy: -133.075 flat angles P-C4'-P energy: -95.558 tors. eta vs tors. theta energy: -191.412 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2026.299522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.299522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.982880 (E_RNA) where: Base-Base interactions energy: -1379.871 where: short stacking energy: -576.136 Base-Backbone interact. energy: -3.659 local terms energy: -645.452752 where: bonds (distance) C4'-P energy: -121.540 bonds (distance) P-C4' energy: -113.215 flat angles C4'-P-C4' energy: -132.858 flat angles P-C4'-P energy: -94.083 tors. eta vs tors. theta energy: -183.756 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: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2042.599512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.599512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.192273 (E_RNA) where: Base-Base interactions energy: -1409.020 where: short stacking energy: -592.309 Base-Backbone interact. energy: -1.137 local terms energy: -637.036236 where: bonds (distance) C4'-P energy: -119.995 bonds (distance) P-C4' energy: -110.562 flat angles C4'-P-C4' energy: -130.379 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -184.479 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: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1869.495378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.495378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.369283 (E_RNA) where: Base-Base interactions energy: -1294.767 where: short stacking energy: -507.335 Base-Backbone interact. energy: -2.867 local terms energy: -575.734958 where: bonds (distance) C4'-P energy: -91.343 bonds (distance) P-C4' energy: -104.701 flat angles C4'-P-C4' energy: -133.710 flat angles P-C4'-P energy: -83.735 tors. eta vs tors. theta energy: -162.246 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1829.115406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.115406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.350018 (E_RNA) where: Base-Base interactions energy: -1245.168 where: short stacking energy: -526.084 Base-Backbone interact. energy: -0.783 local terms energy: -587.399386 where: bonds (distance) C4'-P energy: -104.087 bonds (distance) P-C4' energy: -104.207 flat angles C4'-P-C4' energy: -122.467 flat angles P-C4'-P energy: -81.831 tors. eta vs tors. theta energy: -174.807 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1760.200327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.200327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.501486 (E_RNA) where: Base-Base interactions energy: -1212.285 where: short stacking energy: -499.589 Base-Backbone interact. energy: 3.940 local terms energy: -558.156466 where: bonds (distance) C4'-P energy: -109.609 bonds (distance) P-C4' energy: -101.639 flat angles C4'-P-C4' energy: -115.575 flat angles P-C4'-P energy: -73.842 tors. eta vs tors. theta energy: -157.491 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1602.747653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.747653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.791207 (E_RNA) where: Base-Base interactions energy: -1082.328 where: short stacking energy: -420.379 Base-Backbone interact. energy: -0.968 local terms energy: -524.495590 where: bonds (distance) C4'-P energy: -99.264 bonds (distance) P-C4' energy: -114.586 flat angles C4'-P-C4' energy: -112.512 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -117.661 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1574.870738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.870738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.996497 (E_RNA) where: Base-Base interactions energy: -1092.852 where: short stacking energy: -449.585 Base-Backbone interact. energy: -1.153 local terms energy: -485.991180 where: bonds (distance) C4'-P energy: -96.524 bonds (distance) P-C4' energy: -89.567 flat angles C4'-P-C4' energy: -95.773 flat angles P-C4'-P energy: -75.592 tors. eta vs tors. theta energy: -128.536 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1460.458675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.458675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.818572 (E_RNA) where: Base-Base interactions energy: -1026.170 where: short stacking energy: -427.036 Base-Backbone interact. energy: 1.664 local terms energy: -449.313013 where: bonds (distance) C4'-P energy: -87.559 bonds (distance) P-C4' energy: -92.271 flat angles C4'-P-C4' energy: -92.385 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -111.058 Dist. restrs. and SS energy: 13.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2174.745258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.745258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.208328 (E_RNA) where: Base-Base interactions energy: -1507.277 where: short stacking energy: -607.872 Base-Backbone interact. energy: -3.594 local terms energy: -667.337526 where: bonds (distance) C4'-P energy: -125.026 bonds (distance) P-C4' energy: -121.571 flat angles C4'-P-C4' energy: -146.698 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -183.575 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2185.382132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.382132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.584552 (E_RNA) where: Base-Base interactions energy: -1512.767 where: short stacking energy: -618.907 Base-Backbone interact. energy: -4.897 local terms energy: -669.920791 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -127.956 flat angles C4'-P-C4' energy: -137.722 flat angles P-C4'-P energy: -95.091 tors. eta vs tors. theta energy: -188.754 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2103.553553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.553553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.039452 (E_RNA) where: Base-Base interactions energy: -1473.562 where: short stacking energy: -609.966 Base-Backbone interact. energy: 2.704 local terms energy: -635.182019 where: bonds (distance) C4'-P energy: -114.040 bonds (distance) P-C4' energy: -104.117 flat angles C4'-P-C4' energy: -139.004 flat angles P-C4'-P energy: -86.555 tors. eta vs tors. theta energy: -191.467 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1984.890059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.890059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.807739 (E_RNA) where: Base-Base interactions energy: -1372.207 where: short stacking energy: -555.720 Base-Backbone interact. energy: 0.133 local terms energy: -614.733453 where: bonds (distance) C4'-P energy: -108.794 bonds (distance) P-C4' energy: -119.679 flat angles C4'-P-C4' energy: -120.772 flat angles P-C4'-P energy: -88.545 tors. eta vs tors. theta energy: -176.944 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: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1882.128143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.128143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.782754 (E_RNA) where: Base-Base interactions energy: -1295.098 where: short stacking energy: -518.927 Base-Backbone interact. energy: -2.012 local terms energy: -588.672982 where: bonds (distance) C4'-P energy: -119.927 bonds (distance) P-C4' energy: -104.428 flat angles C4'-P-C4' energy: -117.682 flat angles P-C4'-P energy: -87.628 tors. eta vs tors. theta energy: -159.008 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1839.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.582458 (E_RNA) where: Base-Base interactions energy: -1236.087 where: short stacking energy: -523.102 Base-Backbone interact. energy: 0.214 local terms energy: -607.708690 where: bonds (distance) C4'-P energy: -112.138 bonds (distance) P-C4' energy: -121.993 flat angles C4'-P-C4' energy: -123.896 flat angles P-C4'-P energy: -79.253 tors. eta vs tors. theta energy: -170.430 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1749.888060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.888060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.163861 (E_RNA) where: Base-Base interactions energy: -1195.257 where: short stacking energy: -507.954 Base-Backbone interact. energy: -2.080 local terms energy: -555.826933 where: bonds (distance) C4'-P energy: -102.498 bonds (distance) P-C4' energy: -97.881 flat angles C4'-P-C4' energy: -114.920 flat angles P-C4'-P energy: -87.164 tors. eta vs tors. theta energy: -153.363 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1654.407503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.407503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.887962 (E_RNA) where: Base-Base interactions energy: -1119.691 where: short stacking energy: -473.709 Base-Backbone interact. energy: -1.550 local terms energy: -537.647396 where: bonds (distance) C4'-P energy: -116.421 bonds (distance) P-C4' energy: -89.949 flat angles C4'-P-C4' energy: -107.390 flat angles P-C4'-P energy: -73.936 tors. eta vs tors. theta energy: -149.951 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1579.244696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.244696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.378953 (E_RNA) where: Base-Base interactions energy: -1104.647 where: short stacking energy: -464.860 Base-Backbone interact. energy: 3.501 local terms energy: -485.233179 where: bonds (distance) C4'-P energy: -98.318 bonds (distance) P-C4' energy: -92.659 flat angles C4'-P-C4' energy: -105.614 flat angles P-C4'-P energy: -67.619 tors. eta vs tors. theta energy: -121.023 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1439.784682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.784682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.068742 (E_RNA) where: Base-Base interactions energy: -966.324 where: short stacking energy: -407.458 Base-Backbone interact. energy: -1.791 local terms energy: -480.954449 where: bonds (distance) C4'-P energy: -89.343 bonds (distance) P-C4' energy: -98.090 flat angles C4'-P-C4' energy: -110.791 flat angles P-C4'-P energy: -60.431 tors. eta vs tors. theta energy: -122.299 Dist. restrs. and SS energy: 9.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2187.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.895694 (E_RNA) where: Base-Base interactions energy: -1511.600 where: short stacking energy: -615.398 Base-Backbone interact. energy: 2.086 local terms energy: -680.381868 where: bonds (distance) C4'-P energy: -119.597 bonds (distance) P-C4' energy: -128.711 flat angles C4'-P-C4' energy: -146.842 flat angles P-C4'-P energy: -99.298 tors. eta vs tors. theta energy: -185.933 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2123.843567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.843567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.616308 (E_RNA) where: Base-Base interactions energy: -1469.617 where: short stacking energy: -607.585 Base-Backbone interact. energy: -5.115 local terms energy: -651.884073 where: bonds (distance) C4'-P energy: -121.077 bonds (distance) P-C4' energy: -101.941 flat angles C4'-P-C4' energy: -139.267 flat angles P-C4'-P energy: -100.218 tors. eta vs tors. theta energy: -189.381 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2056.660524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.660524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.375864 (E_RNA) where: Base-Base interactions energy: -1418.889 where: short stacking energy: -572.112 Base-Backbone interact. energy: -3.569 local terms energy: -637.918295 where: bonds (distance) C4'-P energy: -100.973 bonds (distance) P-C4' energy: -115.465 flat angles C4'-P-C4' energy: -142.357 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -182.417 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1968.435777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.435777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.180443 (E_RNA) where: Base-Base interactions energy: -1365.237 where: short stacking energy: -552.122 Base-Backbone interact. energy: -0.048 local terms energy: -605.895210 where: bonds (distance) C4'-P energy: -111.152 bonds (distance) P-C4' energy: -113.765 flat angles C4'-P-C4' energy: -128.001 flat angles P-C4'-P energy: -94.515 tors. eta vs tors. theta energy: -158.462 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1931.560210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.560210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.267836 (E_RNA) where: Base-Base interactions energy: -1331.490 where: short stacking energy: -553.891 Base-Backbone interact. energy: 2.877 local terms energy: -607.654761 where: bonds (distance) C4'-P energy: -107.017 bonds (distance) P-C4' energy: -103.201 flat angles C4'-P-C4' energy: -132.258 flat angles P-C4'-P energy: -89.325 tors. eta vs tors. theta energy: -175.853 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1847.356977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.356977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.767456 (E_RNA) where: Base-Base interactions energy: -1277.357 where: short stacking energy: -525.794 Base-Backbone interact. energy: -1.417 local terms energy: -571.994020 where: bonds (distance) C4'-P energy: -113.100 bonds (distance) P-C4' energy: -113.103 flat angles C4'-P-C4' energy: -124.107 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -143.626 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: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1715.920851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.920851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.116856 (E_RNA) where: Base-Base interactions energy: -1202.664 where: short stacking energy: -482.154 Base-Backbone interact. energy: 1.891 local terms energy: -518.343598 where: bonds (distance) C4'-P energy: -96.246 bonds (distance) P-C4' energy: -82.557 flat angles C4'-P-C4' energy: -121.935 flat angles P-C4'-P energy: -79.789 tors. eta vs tors. theta energy: -137.816 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: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1637.625562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.625562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.596229 (E_RNA) where: Base-Base interactions energy: -1125.226 where: short stacking energy: -458.370 Base-Backbone interact. energy: -0.264 local terms energy: -515.106490 where: bonds (distance) C4'-P energy: -97.534 bonds (distance) P-C4' energy: -94.609 flat angles C4'-P-C4' energy: -107.217 flat angles P-C4'-P energy: -72.089 tors. eta vs tors. theta energy: -143.657 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1579.756306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.756306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.655181 (E_RNA) where: Base-Base interactions energy: -1056.503 where: short stacking energy: -447.053 Base-Backbone interact. energy: -2.522 local terms energy: -525.630177 where: bonds (distance) C4'-P energy: -108.459 bonds (distance) P-C4' energy: -108.121 flat angles C4'-P-C4' energy: -104.883 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -130.433 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1444.029412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.029412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.438256 (E_RNA) where: Base-Base interactions energy: -986.578 where: short stacking energy: -404.049 Base-Backbone interact. energy: -2.757 local terms energy: -464.103656 where: bonds (distance) C4'-P energy: -115.397 bonds (distance) P-C4' energy: -68.818 flat angles C4'-P-C4' energy: -101.969 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -124.765 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2172.835809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.835809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.656263 (E_RNA) where: Base-Base interactions energy: -1529.707 where: short stacking energy: -618.087 Base-Backbone interact. energy: -1.357 local terms energy: -646.592769 where: bonds (distance) C4'-P energy: -108.116 bonds (distance) P-C4' energy: -122.444 flat angles C4'-P-C4' energy: -133.632 flat angles P-C4'-P energy: -97.900 tors. eta vs tors. theta energy: -184.501 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: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2093.707279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.707279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.720238 (E_RNA) where: Base-Base interactions energy: -1451.026 where: short stacking energy: -606.048 Base-Backbone interact. energy: -2.154 local terms energy: -642.540288 where: bonds (distance) C4'-P energy: -118.790 bonds (distance) P-C4' energy: -115.796 flat angles C4'-P-C4' energy: -133.021 flat angles P-C4'-P energy: -89.303 tors. eta vs tors. theta energy: -185.630 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: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2081.580769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.580769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.954788 (E_RNA) where: Base-Base interactions energy: -1445.377 where: short stacking energy: -608.288 Base-Backbone interact. energy: -0.977 local terms energy: -639.600261 where: bonds (distance) C4'-P energy: -107.853 bonds (distance) P-C4' energy: -123.445 flat angles C4'-P-C4' energy: -135.568 flat angles P-C4'-P energy: -85.090 tors. eta vs tors. theta energy: -187.643 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: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1950.751728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.751728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.008583 (E_RNA) where: Base-Base interactions energy: -1344.161 where: short stacking energy: -553.053 Base-Backbone interact. energy: -2.026 local terms energy: -608.821189 where: bonds (distance) C4'-P energy: -106.466 bonds (distance) P-C4' energy: -121.746 flat angles C4'-P-C4' energy: -132.633 flat angles P-C4'-P energy: -82.729 tors. eta vs tors. theta energy: -165.247 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1913.746950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.746950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.697205 (E_RNA) where: Base-Base interactions energy: -1268.270 where: short stacking energy: -539.790 Base-Backbone interact. energy: -1.670 local terms energy: -648.757750 where: bonds (distance) C4'-P energy: -134.433 bonds (distance) P-C4' energy: -115.165 flat angles C4'-P-C4' energy: -139.898 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -171.763 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1804.609200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.609200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.518580 (E_RNA) where: Base-Base interactions energy: -1267.352 where: short stacking energy: -527.627 Base-Backbone interact. energy: -0.964 local terms energy: -541.203331 where: bonds (distance) C4'-P energy: -85.708 bonds (distance) P-C4' energy: -94.066 flat angles C4'-P-C4' energy: -118.053 flat angles P-C4'-P energy: -80.222 tors. eta vs tors. theta energy: -163.154 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1721.600175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.600175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.530303 (E_RNA) where: Base-Base interactions energy: -1182.820 where: short stacking energy: -489.487 Base-Backbone interact. energy: 0.316 local terms energy: -542.026272 where: bonds (distance) C4'-P energy: -93.188 bonds (distance) P-C4' energy: -114.806 flat angles C4'-P-C4' energy: -121.423 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -143.782 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1647.133629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.133629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.841323 (E_RNA) where: Base-Base interactions energy: -1152.680 where: short stacking energy: -485.391 Base-Backbone interact. energy: 0.715 local terms energy: -500.876533 where: bonds (distance) C4'-P energy: -88.724 bonds (distance) P-C4' energy: -79.870 flat angles C4'-P-C4' energy: -126.847 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -142.444 Dist. restrs. and SS energy: 5.708 (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: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1570.997751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.997751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.292573 (E_RNA) where: Base-Base interactions energy: -1061.582 where: short stacking energy: -431.365 Base-Backbone interact. energy: 0.752 local terms energy: -516.462440 where: bonds (distance) C4'-P energy: -98.598 bonds (distance) P-C4' energy: -106.409 flat angles C4'-P-C4' energy: -103.738 flat angles P-C4'-P energy: -73.778 tors. eta vs tors. theta energy: -133.939 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1458.422595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.422595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.301395 (E_RNA) where: Base-Base interactions energy: -1020.290 where: short stacking energy: -403.710 Base-Backbone interact. energy: 0.298 local terms energy: -463.309705 where: bonds (distance) C4'-P energy: -91.220 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -115.994 flat angles P-C4'-P energy: -61.923 tors. eta vs tors. theta energy: -105.539 Dist. restrs. and SS energy: 24.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2179.264044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.264044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.171193 (E_RNA) where: Base-Base interactions energy: -1494.057 where: short stacking energy: -593.867 Base-Backbone interact. energy: -2.169 local terms energy: -686.945866 where: bonds (distance) C4'-P energy: -139.544 bonds (distance) P-C4' energy: -123.516 flat angles C4'-P-C4' energy: -140.791 flat angles P-C4'-P energy: -107.793 tors. eta vs tors. theta energy: -175.303 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2124.186701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.186701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.983607 (E_RNA) where: Base-Base interactions energy: -1447.466 where: short stacking energy: -614.389 Base-Backbone interact. energy: -3.789 local terms energy: -675.728456 where: bonds (distance) C4'-P energy: -115.469 bonds (distance) P-C4' energy: -127.288 flat angles C4'-P-C4' energy: -144.835 flat angles P-C4'-P energy: -87.707 tors. eta vs tors. theta energy: -200.430 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2051.397300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.397300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.641816 (E_RNA) where: Base-Base interactions energy: -1403.254 where: short stacking energy: -591.807 Base-Backbone interact. energy: -2.821 local terms energy: -648.566421 where: bonds (distance) C4'-P energy: -121.521 bonds (distance) P-C4' energy: -119.743 flat angles C4'-P-C4' energy: -129.819 flat angles P-C4'-P energy: -101.743 tors. eta vs tors. theta energy: -175.741 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1962.340440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.340440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.957945 (E_RNA) where: Base-Base interactions energy: -1345.128 where: short stacking energy: -553.752 Base-Backbone interact. energy: -2.166 local terms energy: -617.663400 where: bonds (distance) C4'-P energy: -111.683 bonds (distance) P-C4' energy: -117.452 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -92.350 tors. eta vs tors. theta energy: -178.817 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1893.487678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.487678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.700366 (E_RNA) where: Base-Base interactions energy: -1287.903 where: short stacking energy: -528.047 Base-Backbone interact. energy: -1.381 local terms energy: -607.417129 where: bonds (distance) C4'-P energy: -112.659 bonds (distance) P-C4' energy: -115.001 flat angles C4'-P-C4' energy: -128.685 flat angles P-C4'-P energy: -93.108 tors. eta vs tors. theta energy: -157.963 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1823.142791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.142791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.943694 (E_RNA) where: Base-Base interactions energy: -1243.215 where: short stacking energy: -518.869 Base-Backbone interact. energy: 2.511 local terms energy: -586.239290 where: bonds (distance) C4'-P energy: -112.248 bonds (distance) P-C4' energy: -108.982 flat angles C4'-P-C4' energy: -122.268 flat angles P-C4'-P energy: -84.354 tors. eta vs tors. theta energy: -158.387 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: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1757.913761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.913761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.489166 (E_RNA) where: Base-Base interactions energy: -1201.164 where: short stacking energy: -509.470 Base-Backbone interact. energy: -1.748 local terms energy: -558.577205 where: bonds (distance) C4'-P energy: -108.264 bonds (distance) P-C4' energy: -98.433 flat angles C4'-P-C4' energy: -125.861 flat angles P-C4'-P energy: -72.430 tors. eta vs tors. theta energy: -153.590 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1663.472345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.472345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.154297 (E_RNA) where: Base-Base interactions energy: -1109.480 where: short stacking energy: -464.799 Base-Backbone interact. energy: -0.159 local terms energy: -556.515203 where: bonds (distance) C4'-P energy: -102.962 bonds (distance) P-C4' energy: -117.017 flat angles C4'-P-C4' energy: -121.110 flat angles P-C4'-P energy: -71.358 tors. eta vs tors. theta energy: -144.068 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: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1623.141562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.141562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.624298 (E_RNA) where: Base-Base interactions energy: -1114.013 where: short stacking energy: -444.356 Base-Backbone interact. energy: 3.994 local terms energy: -519.604998 where: bonds (distance) C4'-P energy: -112.698 bonds (distance) P-C4' energy: -104.308 flat angles C4'-P-C4' energy: -96.296 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -133.811 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1485.271863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.271863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.483639 (E_RNA) where: Base-Base interactions energy: -1035.749 where: short stacking energy: -440.109 Base-Backbone interact. energy: -0.604 local terms energy: -463.130305 where: bonds (distance) C4'-P energy: -85.350 bonds (distance) P-C4' energy: -75.762 flat angles C4'-P-C4' energy: -105.386 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -144.794 Dist. restrs. and SS energy: 14.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2159.338029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.338029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.185617 (E_RNA) where: Base-Base interactions energy: -1477.674 where: short stacking energy: -609.996 Base-Backbone interact. energy: -0.400 local terms energy: -684.110897 where: bonds (distance) C4'-P energy: -127.209 bonds (distance) P-C4' energy: -128.956 flat angles C4'-P-C4' energy: -134.873 flat angles P-C4'-P energy: -94.313 tors. eta vs tors. theta energy: -198.759 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: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2158.074148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.074148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.648721 (E_RNA) where: Base-Base interactions energy: -1491.041 where: short stacking energy: -593.944 Base-Backbone interact. energy: -1.878 local terms energy: -667.729969 where: bonds (distance) C4'-P energy: -126.083 bonds (distance) P-C4' energy: -127.622 flat angles C4'-P-C4' energy: -136.689 flat angles P-C4'-P energy: -100.724 tors. eta vs tors. theta energy: -176.612 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2042.744875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.744875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.128668 (E_RNA) where: Base-Base interactions energy: -1396.664 where: short stacking energy: -594.527 Base-Backbone interact. energy: -1.873 local terms energy: -647.591248 where: bonds (distance) C4'-P energy: -132.425 bonds (distance) P-C4' energy: -108.002 flat angles C4'-P-C4' energy: -128.389 flat angles P-C4'-P energy: -97.054 tors. eta vs tors. theta energy: -181.722 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2009.739890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.739890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.792213 (E_RNA) where: Base-Base interactions energy: -1353.957 where: short stacking energy: -550.175 Base-Backbone interact. energy: -1.717 local terms energy: -657.118384 where: bonds (distance) C4'-P energy: -122.132 bonds (distance) P-C4' energy: -125.758 flat angles C4'-P-C4' energy: -143.413 flat angles P-C4'-P energy: -81.763 tors. eta vs tors. theta energy: -184.053 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1890.649337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.649337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.267105 (E_RNA) where: Base-Base interactions energy: -1291.629 where: short stacking energy: -549.236 Base-Backbone interact. energy: 2.832 local terms energy: -605.470257 where: bonds (distance) C4'-P energy: -115.992 bonds (distance) P-C4' energy: -102.797 flat angles C4'-P-C4' energy: -123.741 flat angles P-C4'-P energy: -88.846 tors. eta vs tors. theta energy: -174.094 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1849.435306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.435306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.356472 (E_RNA) where: Base-Base interactions energy: -1287.943 where: short stacking energy: -536.823 Base-Backbone interact. energy: -0.541 local terms energy: -565.873286 where: bonds (distance) C4'-P energy: -105.772 bonds (distance) P-C4' energy: -92.459 flat angles C4'-P-C4' energy: -122.285 flat angles P-C4'-P energy: -69.937 tors. eta vs tors. theta energy: -175.420 Dist. restrs. and SS energy: 4.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1737.134817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.134817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.679555 (E_RNA) where: Base-Base interactions energy: -1187.510 where: short stacking energy: -496.894 Base-Backbone interact. energy: -1.045 local terms energy: -551.123667 where: bonds (distance) C4'-P energy: -106.139 bonds (distance) P-C4' energy: -105.207 flat angles C4'-P-C4' energy: -120.341 flat angles P-C4'-P energy: -78.988 tors. eta vs tors. theta energy: -140.449 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1645.679133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.679133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.560825 (E_RNA) where: Base-Base interactions energy: -1125.235 where: short stacking energy: -477.038 Base-Backbone interact. energy: -0.952 local terms energy: -521.373447 where: bonds (distance) C4'-P energy: -84.121 bonds (distance) P-C4' energy: -108.226 flat angles C4'-P-C4' energy: -103.806 flat angles P-C4'-P energy: -80.083 tors. eta vs tors. theta energy: -145.137 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1598.144962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.144962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.531446 (E_RNA) where: Base-Base interactions energy: -1090.594 where: short stacking energy: -455.392 Base-Backbone interact. energy: -0.089 local terms energy: -511.849209 where: bonds (distance) C4'-P energy: -85.389 bonds (distance) P-C4' energy: -101.435 flat angles C4'-P-C4' energy: -115.862 flat angles P-C4'-P energy: -86.089 tors. eta vs tors. theta energy: -123.074 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1482.630754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.630754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.741947 (E_RNA) where: Base-Base interactions energy: -1011.110 where: short stacking energy: -409.375 Base-Backbone interact. energy: -0.919 local terms energy: -487.712907 where: bonds (distance) C4'-P energy: -105.224 bonds (distance) P-C4' energy: -96.913 flat angles C4'-P-C4' energy: -108.218 flat angles P-C4'-P energy: -64.967 tors. eta vs tors. theta energy: -112.391 Dist. restrs. and SS energy: 17.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2164.552298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.552298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.469202 (E_RNA) where: Base-Base interactions energy: -1490.264 where: short stacking energy: -617.505 Base-Backbone interact. energy: -2.186 local terms energy: -674.019106 where: bonds (distance) C4'-P energy: -109.594 bonds (distance) P-C4' energy: -124.774 flat angles C4'-P-C4' energy: -134.960 flat angles P-C4'-P energy: -98.538 tors. eta vs tors. theta energy: -206.153 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2124.679990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.679990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.617106 (E_RNA) where: Base-Base interactions energy: -1477.130 where: short stacking energy: -593.673 Base-Backbone interact. energy: -2.833 local terms energy: -646.654069 where: bonds (distance) C4'-P energy: -103.531 bonds (distance) P-C4' energy: -123.070 flat angles C4'-P-C4' energy: -144.606 flat angles P-C4'-P energy: -93.622 tors. eta vs tors. theta energy: -181.825 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2044.625435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.625435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.154911 (E_RNA) where: Base-Base interactions energy: -1392.569 where: short stacking energy: -579.102 Base-Backbone interact. energy: -1.653 local terms energy: -655.932666 where: bonds (distance) C4'-P energy: -121.648 bonds (distance) P-C4' energy: -126.175 flat angles C4'-P-C4' energy: -127.984 flat angles P-C4'-P energy: -90.076 tors. eta vs tors. theta energy: -190.049 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2042.075085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.075085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.591951 (E_RNA) where: Base-Base interactions energy: -1438.319 where: short stacking energy: -589.684 Base-Backbone interact. energy: -3.821 local terms energy: -604.451433 where: bonds (distance) C4'-P energy: -101.442 bonds (distance) P-C4' energy: -119.809 flat angles C4'-P-C4' energy: -132.732 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -179.058 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1856.353547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.353547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.245616 (E_RNA) where: Base-Base interactions energy: -1260.696 where: short stacking energy: -531.064 Base-Backbone interact. energy: -1.085 local terms energy: -599.465067 where: bonds (distance) C4'-P energy: -118.836 bonds (distance) P-C4' energy: -107.247 flat angles C4'-P-C4' energy: -123.939 flat angles P-C4'-P energy: -89.114 tors. eta vs tors. theta energy: -160.330 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: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1850.654046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.654046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.342809 (E_RNA) where: Base-Base interactions energy: -1274.963 where: short stacking energy: -535.739 Base-Backbone interact. energy: -0.952 local terms energy: -578.428064 where: bonds (distance) C4'-P energy: -104.734 bonds (distance) P-C4' energy: -100.585 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -82.646 tors. eta vs tors. theta energy: -164.648 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: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1716.819539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.819539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.743743 (E_RNA) where: Base-Base interactions energy: -1171.043 where: short stacking energy: -473.567 Base-Backbone interact. energy: 0.593 local terms energy: -550.293162 where: bonds (distance) C4'-P energy: -90.362 bonds (distance) P-C4' energy: -117.322 flat angles C4'-P-C4' energy: -132.162 flat angles P-C4'-P energy: -68.220 tors. eta vs tors. theta energy: -142.226 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: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1652.650107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.924759 (E_RNA) where: Base-Base interactions energy: -1113.886 where: short stacking energy: -469.413 Base-Backbone interact. energy: -0.458 local terms energy: -546.580658 where: bonds (distance) C4'-P energy: -94.701 bonds (distance) P-C4' energy: -108.874 flat angles C4'-P-C4' energy: -114.798 flat angles P-C4'-P energy: -86.818 tors. eta vs tors. theta energy: -141.389 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1542.159913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.159913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.848934 (E_RNA) where: Base-Base interactions energy: -1051.630 where: short stacking energy: -444.668 Base-Backbone interact. energy: -0.647 local terms energy: -492.571955 where: bonds (distance) C4'-P energy: -96.166 bonds (distance) P-C4' energy: -106.324 flat angles C4'-P-C4' energy: -95.314 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -124.927 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1535.829784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.829784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.938231 (E_RNA) where: Base-Base interactions energy: -1058.724 where: short stacking energy: -455.815 Base-Backbone interact. energy: 3.174 local terms energy: -492.388923 where: bonds (distance) C4'-P energy: -87.957 bonds (distance) P-C4' energy: -98.201 flat angles C4'-P-C4' energy: -107.385 flat angles P-C4'-P energy: -57.910 tors. eta vs tors. theta energy: -140.936 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2181.576128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.576128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.254129 (E_RNA) where: Base-Base interactions energy: -1513.394 where: short stacking energy: -622.417 Base-Backbone interact. energy: -2.866 local terms energy: -666.993930 where: bonds (distance) C4'-P energy: -105.636 bonds (distance) P-C4' energy: -126.498 flat angles C4'-P-C4' energy: -131.935 flat angles P-C4'-P energy: -106.246 tors. eta vs tors. theta energy: -196.678 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2114.146635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.146635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.832800 (E_RNA) where: Base-Base interactions energy: -1465.675 where: short stacking energy: -572.166 Base-Backbone interact. energy: -1.660 local terms energy: -650.498310 where: bonds (distance) C4'-P energy: -121.476 bonds (distance) P-C4' energy: -125.448 flat angles C4'-P-C4' energy: -128.231 flat angles P-C4'-P energy: -101.237 tors. eta vs tors. theta energy: -174.106 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2079.205150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.205150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.932718 (E_RNA) where: Base-Base interactions energy: -1428.981 where: short stacking energy: -595.143 Base-Backbone interact. energy: -2.522 local terms energy: -653.430039 where: bonds (distance) C4'-P energy: -119.402 bonds (distance) P-C4' energy: -117.185 flat angles C4'-P-C4' energy: -144.957 flat angles P-C4'-P energy: -85.838 tors. eta vs tors. theta energy: -186.048 Dist. restrs. and SS energy: 5.728 (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: 112 Temperature: 1.050000 Total energy: -2023.918807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.918807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.772537 (E_RNA) where: Base-Base interactions energy: -1420.524 where: short stacking energy: -576.875 Base-Backbone interact. energy: -4.402 local terms energy: -601.846547 where: bonds (distance) C4'-P energy: -108.062 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -134.026 flat angles P-C4'-P energy: -70.794 tors. eta vs tors. theta energy: -177.367 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: 112 Temperature: 1.100000 Total energy: -1880.632589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.632589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.283202 (E_RNA) where: Base-Base interactions energy: -1293.775 where: short stacking energy: -536.010 Base-Backbone interact. energy: 1.826 local terms energy: -592.334346 where: bonds (distance) C4'-P energy: -107.548 bonds (distance) P-C4' energy: -106.110 flat angles C4'-P-C4' energy: -137.511 flat angles P-C4'-P energy: -73.697 tors. eta vs tors. theta energy: -167.467 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1826.371000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.371000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.559491 (E_RNA) where: Base-Base interactions energy: -1260.939 where: short stacking energy: -529.817 Base-Backbone interact. energy: -2.192 local terms energy: -566.428246 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -102.816 flat angles C4'-P-C4' energy: -124.126 flat angles P-C4'-P energy: -79.923 tors. eta vs tors. theta energy: -157.257 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1765.060889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.060889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.976420 (E_RNA) where: Base-Base interactions energy: -1227.579 where: short stacking energy: -490.761 Base-Backbone interact. energy: 1.038 local terms energy: -540.435627 where: bonds (distance) C4'-P energy: -95.584 bonds (distance) P-C4' energy: -100.326 flat angles C4'-P-C4' energy: -116.962 flat angles P-C4'-P energy: -76.724 tors. eta vs tors. theta energy: -150.839 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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1671.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.126806 (E_RNA) where: Base-Base interactions energy: -1130.025 where: short stacking energy: -458.892 Base-Backbone interact. energy: -4.296 local terms energy: -541.805563 where: bonds (distance) C4'-P energy: -95.047 bonds (distance) P-C4' energy: -115.013 flat angles C4'-P-C4' energy: -108.132 flat angles P-C4'-P energy: -83.965 tors. eta vs tors. theta energy: -139.649 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: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1564.250769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.144702 (E_RNA) where: Base-Base interactions energy: -1088.355 where: short stacking energy: -448.363 Base-Backbone interact. energy: 4.349 local terms energy: -483.138519 where: bonds (distance) C4'-P energy: -95.263 bonds (distance) P-C4' energy: -101.388 flat angles C4'-P-C4' energy: -101.496 flat angles P-C4'-P energy: -62.279 tors. eta vs tors. theta energy: -122.713 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: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1485.836819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.836819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.605807 (E_RNA) where: Base-Base interactions energy: -1003.281 where: short stacking energy: -422.569 Base-Backbone interact. energy: 1.882 local terms energy: -495.206363 where: bonds (distance) C4'-P energy: -81.247 bonds (distance) P-C4' energy: -90.611 flat angles C4'-P-C4' energy: -123.101 flat angles P-C4'-P energy: -79.718 tors. eta vs tors. theta energy: -120.529 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2191.921989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.921989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.426265 (E_RNA) where: Base-Base interactions energy: -1516.648 where: short stacking energy: -654.305 Base-Backbone interact. energy: -4.539 local terms energy: -673.239189 where: bonds (distance) C4'-P energy: -117.445 bonds (distance) P-C4' energy: -128.974 flat angles C4'-P-C4' energy: -136.437 flat angles P-C4'-P energy: -93.076 tors. eta vs tors. theta energy: -197.308 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2125.627554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.627554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.875388 (E_RNA) where: Base-Base interactions energy: -1493.739 where: short stacking energy: -619.781 Base-Backbone interact. energy: -2.832 local terms energy: -631.304349 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -122.693 flat angles C4'-P-C4' energy: -123.921 flat angles P-C4'-P energy: -97.793 tors. eta vs tors. theta energy: -183.845 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2050.269793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.269793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.887100 (E_RNA) where: Base-Base interactions energy: -1405.897 where: short stacking energy: -581.690 Base-Backbone interact. energy: -2.178 local terms energy: -643.812450 where: bonds (distance) C4'-P energy: -105.788 bonds (distance) P-C4' energy: -109.020 flat angles C4'-P-C4' energy: -134.076 flat angles P-C4'-P energy: -107.653 tors. eta vs tors. theta energy: -187.275 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1994.411745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.411745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.996661 (E_RNA) where: Base-Base interactions energy: -1393.816 where: short stacking energy: -567.454 Base-Backbone interact. energy: -1.537 local terms energy: -604.644359 where: bonds (distance) C4'-P energy: -104.952 bonds (distance) P-C4' energy: -105.036 flat angles C4'-P-C4' energy: -132.581 flat angles P-C4'-P energy: -76.564 tors. eta vs tors. theta energy: -185.511 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1909.739958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.739958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.728710 (E_RNA) where: Base-Base interactions energy: -1305.127 where: short stacking energy: -560.161 Base-Backbone interact. energy: 0.192 local terms energy: -607.793418 where: bonds (distance) C4'-P energy: -115.530 bonds (distance) P-C4' energy: -100.867 flat angles C4'-P-C4' energy: -137.200 flat angles P-C4'-P energy: -76.797 tors. eta vs tors. theta energy: -177.399 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: 6, replica: 9 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1833.892145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.892145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.406812 (E_RNA) where: Base-Base interactions energy: -1265.534 where: short stacking energy: -524.033 Base-Backbone interact. energy: -2.114 local terms energy: -568.759049 where: bonds (distance) C4'-P energy: -105.834 bonds (distance) P-C4' energy: -106.748 flat angles C4'-P-C4' energy: -115.002 flat angles P-C4'-P energy: -84.645 tors. eta vs tors. theta energy: -156.530 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: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1798.626842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.626842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.069511 (E_RNA) where: Base-Base interactions energy: -1267.695 where: short stacking energy: -528.902 Base-Backbone interact. energy: -0.969 local terms energy: -532.405295 where: bonds (distance) C4'-P energy: -86.443 bonds (distance) P-C4' energy: -99.881 flat angles C4'-P-C4' energy: -112.550 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -175.476 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1653.779273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.779273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.190538 (E_RNA) where: Base-Base interactions energy: -1126.395 where: short stacking energy: -452.232 Base-Backbone interact. energy: -3.758 local terms energy: -527.037360 where: bonds (distance) C4'-P energy: -109.810 bonds (distance) P-C4' energy: -105.276 flat angles C4'-P-C4' energy: -109.433 flat angles P-C4'-P energy: -77.740 tors. eta vs tors. theta energy: -124.777 Dist. restrs. and SS energy: 3.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1637.557013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.557013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.041810 (E_RNA) where: Base-Base interactions energy: -1118.645 where: short stacking energy: -451.395 Base-Backbone interact. energy: -1.728 local terms energy: -523.668301 where: bonds (distance) C4'-P energy: -99.438 bonds (distance) P-C4' energy: -103.325 flat angles C4'-P-C4' energy: -111.504 flat angles P-C4'-P energy: -71.519 tors. eta vs tors. theta energy: -137.882 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1484.026943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.026943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.960086 (E_RNA) where: Base-Base interactions energy: -1004.300 where: short stacking energy: -432.457 Base-Backbone interact. energy: 4.727 local terms energy: -493.386827 where: bonds (distance) C4'-P energy: -91.469 bonds (distance) P-C4' energy: -93.007 flat angles C4'-P-C4' energy: -106.110 flat angles P-C4'-P energy: -79.206 tors. eta vs tors. theta energy: -123.595 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: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2178.453971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.417929 (E_RNA) where: Base-Base interactions energy: -1502.711 where: short stacking energy: -632.186 Base-Backbone interact. energy: -1.650 local terms energy: -676.056672 where: bonds (distance) C4'-P energy: -124.718 bonds (distance) P-C4' energy: -128.174 flat angles C4'-P-C4' energy: -134.940 flat angles P-C4'-P energy: -86.154 tors. eta vs tors. theta energy: -202.071 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2112.063117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.063117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.525570 (E_RNA) where: Base-Base interactions energy: -1466.165 where: short stacking energy: -584.432 Base-Backbone interact. energy: -6.921 local terms energy: -641.439321 where: bonds (distance) C4'-P energy: -115.751 bonds (distance) P-C4' energy: -127.060 flat angles C4'-P-C4' energy: -132.265 flat angles P-C4'-P energy: -92.777 tors. eta vs tors. theta energy: -173.587 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2045.443042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.443042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.033673 (E_RNA) where: Base-Base interactions energy: -1418.628 where: short stacking energy: -592.568 Base-Backbone interact. energy: -3.373 local terms energy: -629.032177 where: bonds (distance) C4'-P energy: -121.590 bonds (distance) P-C4' energy: -108.763 flat angles C4'-P-C4' energy: -128.840 flat angles P-C4'-P energy: -91.103 tors. eta vs tors. theta energy: -178.736 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2004.410621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.410621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.024033 (E_RNA) where: Base-Base interactions energy: -1384.208 where: short stacking energy: -570.718 Base-Backbone interact. energy: -4.374 local terms energy: -619.442111 where: bonds (distance) C4'-P energy: -103.122 bonds (distance) P-C4' energy: -127.746 flat angles C4'-P-C4' energy: -121.814 flat angles P-C4'-P energy: -87.014 tors. eta vs tors. theta energy: -179.746 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1887.061956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.061956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.957366 (E_RNA) where: Base-Base interactions energy: -1283.862 where: short stacking energy: -566.006 Base-Backbone interact. energy: -2.146 local terms energy: -604.949961 where: bonds (distance) C4'-P energy: -119.797 bonds (distance) P-C4' energy: -103.559 flat angles C4'-P-C4' energy: -131.412 flat angles P-C4'-P energy: -77.938 tors. eta vs tors. theta energy: -172.245 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1839.752351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.752351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.114418 (E_RNA) where: Base-Base interactions energy: -1274.463 where: short stacking energy: -530.199 Base-Backbone interact. energy: 9.841 local terms energy: -578.492760 where: bonds (distance) C4'-P energy: -107.223 bonds (distance) P-C4' energy: -107.598 flat angles C4'-P-C4' energy: -132.604 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -161.780 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: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1696.697072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.697072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.709985 (E_RNA) where: Base-Base interactions energy: -1161.490 where: short stacking energy: -475.960 Base-Backbone interact. energy: 0.035 local terms energy: -542.255826 where: bonds (distance) C4'-P energy: -97.366 bonds (distance) P-C4' energy: -97.950 flat angles C4'-P-C4' energy: -131.791 flat angles P-C4'-P energy: -77.365 tors. eta vs tors. theta energy: -137.784 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1692.000806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.000806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.281282 (E_RNA) where: Base-Base interactions energy: -1166.690 where: short stacking energy: -510.280 Base-Backbone interact. energy: 4.211 local terms energy: -532.802348 where: bonds (distance) C4'-P energy: -98.516 bonds (distance) P-C4' energy: -95.263 flat angles C4'-P-C4' energy: -111.845 flat angles P-C4'-P energy: -80.539 tors. eta vs tors. theta energy: -146.640 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1638.368859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.368859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.287959 (E_RNA) where: Base-Base interactions energy: -1126.081 where: short stacking energy: -471.579 Base-Backbone interact. energy: -2.450 local terms energy: -512.756953 where: bonds (distance) C4'-P energy: -80.529 bonds (distance) P-C4' energy: -103.736 flat angles C4'-P-C4' energy: -111.298 flat angles P-C4'-P energy: -74.743 tors. eta vs tors. theta energy: -142.451 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1482.231786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.231786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.803317 (E_RNA) where: Base-Base interactions energy: -1004.941 where: short stacking energy: -414.850 Base-Backbone interact. energy: 0.468 local terms energy: -492.330295 where: bonds (distance) C4'-P energy: -96.440 bonds (distance) P-C4' energy: -104.136 flat angles C4'-P-C4' energy: -111.020 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -121.075 Dist. restrs. and SS energy: 14.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2183.968791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.968791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.499790 (E_RNA) where: Base-Base interactions energy: -1487.257 where: short stacking energy: -642.414 Base-Backbone interact. energy: 0.744 local terms energy: -699.987096 where: bonds (distance) C4'-P energy: -123.483 bonds (distance) P-C4' energy: -124.628 flat angles C4'-P-C4' energy: -144.013 flat angles P-C4'-P energy: -97.677 tors. eta vs tors. theta energy: -210.187 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2138.073354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.073354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.635450 (E_RNA) where: Base-Base interactions energy: -1475.077 where: short stacking energy: -604.765 Base-Backbone interact. energy: -0.654 local terms energy: -664.904336 where: bonds (distance) C4'-P energy: -131.829 bonds (distance) P-C4' energy: -127.362 flat angles C4'-P-C4' energy: -140.624 flat angles P-C4'-P energy: -86.276 tors. eta vs tors. theta energy: -178.814 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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2050.059555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.059555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.218506 (E_RNA) where: Base-Base interactions energy: -1421.154 where: short stacking energy: -590.478 Base-Backbone interact. energy: -2.514 local terms energy: -632.550947 where: bonds (distance) C4'-P energy: -103.805 bonds (distance) P-C4' energy: -119.527 flat angles C4'-P-C4' energy: -133.868 flat angles P-C4'-P energy: -89.909 tors. eta vs tors. theta energy: -185.441 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2035.550121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.550121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.920839 (E_RNA) where: Base-Base interactions energy: -1425.271 where: short stacking energy: -583.613 Base-Backbone interact. energy: -1.896 local terms energy: -615.754555 where: bonds (distance) C4'-P energy: -115.218 bonds (distance) P-C4' energy: -106.711 flat angles C4'-P-C4' energy: -128.050 flat angles P-C4'-P energy: -87.753 tors. eta vs tors. theta energy: -178.023 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1874.137714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.137714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.610826 (E_RNA) where: Base-Base interactions energy: -1268.803 where: short stacking energy: -532.010 Base-Backbone interact. energy: -1.212 local terms energy: -606.595975 where: bonds (distance) C4'-P energy: -129.121 bonds (distance) P-C4' energy: -105.062 flat angles C4'-P-C4' energy: -121.124 flat angles P-C4'-P energy: -82.663 tors. eta vs tors. theta energy: -168.626 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1848.506246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.577608 (E_RNA) where: Base-Base interactions energy: -1236.887 where: short stacking energy: -534.658 Base-Backbone interact. energy: -2.623 local terms energy: -613.067605 where: bonds (distance) C4'-P energy: -112.577 bonds (distance) P-C4' energy: -118.188 flat angles C4'-P-C4' energy: -124.214 flat angles P-C4'-P energy: -88.490 tors. eta vs tors. theta energy: -169.600 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1728.196850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.196850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.849211 (E_RNA) where: Base-Base interactions energy: -1193.967 where: short stacking energy: -512.961 Base-Backbone interact. energy: -3.226 local terms energy: -536.656280 where: bonds (distance) C4'-P energy: -98.260 bonds (distance) P-C4' energy: -96.293 flat angles C4'-P-C4' energy: -119.230 flat angles P-C4'-P energy: -76.469 tors. eta vs tors. theta energy: -146.405 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: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1687.261752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.261752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.974738 (E_RNA) where: Base-Base interactions energy: -1167.627 where: short stacking energy: -496.252 Base-Backbone interact. energy: -2.880 local terms energy: -522.467453 where: bonds (distance) C4'-P energy: -93.938 bonds (distance) P-C4' energy: -84.839 flat angles C4'-P-C4' energy: -117.881 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -157.036 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1559.764567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.764567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.531053 (E_RNA) where: Base-Base interactions energy: -1064.058 where: short stacking energy: -445.568 Base-Backbone interact. energy: 0.118 local terms energy: -502.591258 where: bonds (distance) C4'-P energy: -104.400 bonds (distance) P-C4' energy: -92.403 flat angles C4'-P-C4' energy: -115.161 flat angles P-C4'-P energy: -69.157 tors. eta vs tors. theta energy: -121.471 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1490.070174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.070174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.080532 (E_RNA) where: Base-Base interactions energy: -1030.833 where: short stacking energy: -440.807 Base-Backbone interact. energy: -2.826 local terms energy: -466.422145 where: bonds (distance) C4'-P energy: -96.254 bonds (distance) P-C4' energy: -92.981 flat angles C4'-P-C4' energy: -83.301 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -127.073 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2186.998197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.998197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.590361 (E_RNA) where: Base-Base interactions energy: -1534.364 where: short stacking energy: -650.230 Base-Backbone interact. energy: -2.296 local terms energy: -651.931024 where: bonds (distance) C4'-P energy: -116.497 bonds (distance) P-C4' energy: -114.222 flat angles C4'-P-C4' energy: -127.410 flat angles P-C4'-P energy: -93.121 tors. eta vs tors. theta energy: -200.681 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2174.762447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.762447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.703267 (E_RNA) where: Base-Base interactions energy: -1521.783 where: short stacking energy: -608.838 Base-Backbone interact. energy: 2.281 local terms energy: -659.200927 where: bonds (distance) C4'-P energy: -124.638 bonds (distance) P-C4' energy: -127.460 flat angles C4'-P-C4' energy: -139.181 flat angles P-C4'-P energy: -86.765 tors. eta vs tors. theta energy: -181.157 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2058.980886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.980886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.884845 (E_RNA) where: Base-Base interactions energy: -1418.315 where: short stacking energy: -569.816 Base-Backbone interact. energy: -1.674 local terms energy: -643.895959 where: bonds (distance) C4'-P energy: -121.183 bonds (distance) P-C4' energy: -126.606 flat angles C4'-P-C4' energy: -135.299 flat angles P-C4'-P energy: -81.903 tors. eta vs tors. theta energy: -178.906 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2009.579655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.579655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.180458 (E_RNA) where: Base-Base interactions energy: -1390.388 where: short stacking energy: -570.708 Base-Backbone interact. energy: -1.530 local terms energy: -621.262327 where: bonds (distance) C4'-P energy: -112.208 bonds (distance) P-C4' energy: -123.879 flat angles C4'-P-C4' energy: -124.280 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -181.668 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1905.605010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.605010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.302214 (E_RNA) where: Base-Base interactions energy: -1274.610 where: short stacking energy: -554.311 Base-Backbone interact. energy: -2.517 local terms energy: -631.175933 where: bonds (distance) C4'-P energy: -115.221 bonds (distance) P-C4' energy: -108.540 flat angles C4'-P-C4' energy: -141.884 flat angles P-C4'-P energy: -85.253 tors. eta vs tors. theta energy: -180.278 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1825.160502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.160502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.586280 (E_RNA) where: Base-Base interactions energy: -1269.816 where: short stacking energy: -517.425 Base-Backbone interact. energy: -3.259 local terms energy: -554.510669 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -87.429 flat angles C4'-P-C4' energy: -128.178 flat angles P-C4'-P energy: -76.726 tors. eta vs tors. theta energy: -163.598 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1765.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.252325 (E_RNA) where: Base-Base interactions energy: -1207.249 where: short stacking energy: -508.780 Base-Backbone interact. energy: -1.047 local terms energy: -560.955956 where: bonds (distance) C4'-P energy: -87.898 bonds (distance) P-C4' energy: -107.714 flat angles C4'-P-C4' energy: -123.186 flat angles P-C4'-P energy: -82.881 tors. eta vs tors. theta energy: -159.277 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1616.379367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.379367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.367151 (E_RNA) where: Base-Base interactions energy: -1101.944 where: short stacking energy: -445.507 Base-Backbone interact. energy: -1.563 local terms energy: -517.859537 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -87.891 flat angles C4'-P-C4' energy: -104.578 flat angles P-C4'-P energy: -89.363 tors. eta vs tors. theta energy: -132.689 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1582.090180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.090180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.364814 (E_RNA) where: Base-Base interactions energy: -1102.036 where: short stacking energy: -433.874 Base-Backbone interact. energy: -1.202 local terms energy: -484.126808 where: bonds (distance) C4'-P energy: -94.378 bonds (distance) P-C4' energy: -91.527 flat angles C4'-P-C4' energy: -97.411 flat angles P-C4'-P energy: -68.978 tors. eta vs tors. theta energy: -131.834 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1467.570518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.570518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.873040 (E_RNA) where: Base-Base interactions energy: -1006.097 where: short stacking energy: -416.392 Base-Backbone interact. energy: -1.976 local terms energy: -474.800444 where: bonds (distance) C4'-P energy: -93.718 bonds (distance) P-C4' energy: -110.272 flat angles C4'-P-C4' energy: -101.832 flat angles P-C4'-P energy: -54.253 tors. eta vs tors. theta energy: -114.724 Dist. restrs. and SS energy: 15.303 (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: 117 Temperature: 0.900000 Total energy: -2163.841275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.841275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.625507 (E_RNA) where: Base-Base interactions energy: -1478.919 where: short stacking energy: -619.947 Base-Backbone interact. energy: -2.897 local terms energy: -683.809455 where: bonds (distance) C4'-P energy: -119.811 bonds (distance) P-C4' energy: -123.667 flat angles C4'-P-C4' energy: -145.002 flat angles P-C4'-P energy: -97.397 tors. eta vs tors. theta energy: -197.933 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2109.493879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.493879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.474397 (E_RNA) where: Base-Base interactions energy: -1480.133 where: short stacking energy: -592.671 Base-Backbone interact. energy: 1.644 local terms energy: -635.984933 where: bonds (distance) C4'-P energy: -121.161 bonds (distance) P-C4' energy: -104.715 flat angles C4'-P-C4' energy: -133.525 flat angles P-C4'-P energy: -89.820 tors. eta vs tors. theta energy: -186.764 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2060.469609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.469609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.081312 (E_RNA) where: Base-Base interactions energy: -1443.671 where: short stacking energy: -587.695 Base-Backbone interact. energy: -1.693 local terms energy: -618.716500 where: bonds (distance) C4'-P energy: -97.811 bonds (distance) P-C4' energy: -118.898 flat angles C4'-P-C4' energy: -126.014 flat angles P-C4'-P energy: -99.830 tors. eta vs tors. theta energy: -176.163 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2023.590425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.590425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.614683 (E_RNA) where: Base-Base interactions energy: -1397.986 where: short stacking energy: -604.132 Base-Backbone interact. energy: -1.422 local terms energy: -628.206958 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -123.948 flat angles C4'-P-C4' energy: -130.161 flat angles P-C4'-P energy: -80.455 tors. eta vs tors. theta energy: -187.852 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1893.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.639064 (E_RNA) where: Base-Base interactions energy: -1281.089 where: short stacking energy: -553.068 Base-Backbone interact. energy: -1.617 local terms energy: -613.933153 where: bonds (distance) C4'-P energy: -124.292 bonds (distance) P-C4' energy: -106.129 flat angles C4'-P-C4' energy: -119.197 flat angles P-C4'-P energy: -86.267 tors. eta vs tors. theta energy: -178.048 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1833.807770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.807770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.118562 (E_RNA) where: Base-Base interactions energy: -1255.583 where: short stacking energy: -522.299 Base-Backbone interact. energy: -2.284 local terms energy: -579.251279 where: bonds (distance) C4'-P energy: -112.352 bonds (distance) P-C4' energy: -122.225 flat angles C4'-P-C4' energy: -112.606 flat angles P-C4'-P energy: -61.159 tors. eta vs tors. theta energy: -170.909 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: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1779.240669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.240669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.357336 (E_RNA) where: Base-Base interactions energy: -1218.550 where: short stacking energy: -461.851 Base-Backbone interact. energy: -2.570 local terms energy: -567.236848 where: bonds (distance) C4'-P energy: -105.435 bonds (distance) P-C4' energy: -109.592 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -82.575 tors. eta vs tors. theta energy: -148.496 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1632.445767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.445767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.111907 (E_RNA) where: Base-Base interactions energy: -1147.122 where: short stacking energy: -479.553 Base-Backbone interact. energy: -2.279 local terms energy: -486.711154 where: bonds (distance) C4'-P energy: -77.502 bonds (distance) P-C4' energy: -85.604 flat angles C4'-P-C4' energy: -117.496 flat angles P-C4'-P energy: -72.070 tors. eta vs tors. theta energy: -134.040 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1596.049413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.049413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.656634 (E_RNA) where: Base-Base interactions energy: -1073.661 where: short stacking energy: -451.869 Base-Backbone interact. energy: 1.689 local terms energy: -530.684918 where: bonds (distance) C4'-P energy: -96.258 bonds (distance) P-C4' energy: -118.933 flat angles C4'-P-C4' energy: -120.821 flat angles P-C4'-P energy: -62.123 tors. eta vs tors. theta energy: -132.550 Dist. restrs. and SS energy: 6.607 (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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1458.763182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.763182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.448487 (E_RNA) where: Base-Base interactions energy: -1011.432 where: short stacking energy: -412.320 Base-Backbone interact. energy: 0.134 local terms energy: -460.150357 where: bonds (distance) C4'-P energy: -73.127 bonds (distance) P-C4' energy: -105.621 flat angles C4'-P-C4' energy: -109.170 flat angles P-C4'-P energy: -67.647 tors. eta vs tors. theta energy: -104.585 Dist. restrs. and SS energy: 12.685 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2197.099333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.099333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.446506 (E_RNA) where: Base-Base interactions energy: -1522.093 where: short stacking energy: -621.167 Base-Backbone interact. energy: -1.793 local terms energy: -674.560398 where: bonds (distance) C4'-P energy: -124.131 bonds (distance) P-C4' energy: -106.573 flat angles C4'-P-C4' energy: -147.010 flat angles P-C4'-P energy: -98.679 tors. eta vs tors. theta energy: -198.167 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2127.842403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.842403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.592512 (E_RNA) where: Base-Base interactions energy: -1458.816 where: short stacking energy: -588.813 Base-Backbone interact. energy: -0.176 local terms energy: -673.600190 where: bonds (distance) C4'-P energy: -125.368 bonds (distance) P-C4' energy: -135.273 flat angles C4'-P-C4' energy: -142.966 flat angles P-C4'-P energy: -87.000 tors. eta vs tors. theta energy: -182.994 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: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2052.104069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.104069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.661731 (E_RNA) where: Base-Base interactions energy: -1415.666 where: short stacking energy: -588.180 Base-Backbone interact. energy: -2.484 local terms energy: -637.511816 where: bonds (distance) C4'-P energy: -93.564 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -142.383 flat angles P-C4'-P energy: -85.329 tors. eta vs tors. theta energy: -198.526 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2008.616264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.616264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.603726 (E_RNA) where: Base-Base interactions energy: -1408.677 where: short stacking energy: -559.603 Base-Backbone interact. energy: -1.218 local terms energy: -601.709119 where: bonds (distance) C4'-P energy: -94.523 bonds (distance) P-C4' energy: -122.540 flat angles C4'-P-C4' energy: -131.696 flat angles P-C4'-P energy: -81.772 tors. eta vs tors. theta energy: -171.178 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1913.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.820517 (E_RNA) where: Base-Base interactions energy: -1324.438 where: short stacking energy: -535.555 Base-Backbone interact. energy: -3.042 local terms energy: -589.340852 where: bonds (distance) C4'-P energy: -111.093 bonds (distance) P-C4' energy: -109.671 flat angles C4'-P-C4' energy: -124.476 flat angles P-C4'-P energy: -73.983 tors. eta vs tors. theta energy: -170.118 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1799.526792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.526792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.137545 (E_RNA) where: Base-Base interactions energy: -1213.075 where: short stacking energy: -527.390 Base-Backbone interact. energy: 2.848 local terms energy: -591.910091 where: bonds (distance) C4'-P energy: -97.391 bonds (distance) P-C4' energy: -109.374 flat angles C4'-P-C4' energy: -130.900 flat angles P-C4'-P energy: -83.942 tors. eta vs tors. theta energy: -170.302 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1765.220882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.220882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.304164 (E_RNA) where: Base-Base interactions energy: -1215.199 where: short stacking energy: -518.708 Base-Backbone interact. energy: -0.024 local terms energy: -558.081450 where: bonds (distance) C4'-P energy: -96.452 bonds (distance) P-C4' energy: -105.103 flat angles C4'-P-C4' energy: -124.076 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -156.790 Dist. restrs. and SS energy: 8.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1591.134822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.134822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.917557 (E_RNA) where: Base-Base interactions energy: -1062.842 where: short stacking energy: -439.937 Base-Backbone interact. energy: -3.018 local terms energy: -528.057595 where: bonds (distance) C4'-P energy: -84.682 bonds (distance) P-C4' energy: -102.619 flat angles C4'-P-C4' energy: -113.127 flat angles P-C4'-P energy: -92.170 tors. eta vs tors. theta energy: -135.460 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1525.019766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.019766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.642549 (E_RNA) where: Base-Base interactions energy: -1046.021 where: short stacking energy: -430.136 Base-Backbone interact. energy: 2.188 local terms energy: -489.809250 where: bonds (distance) C4'-P energy: -86.574 bonds (distance) P-C4' energy: -100.978 flat angles C4'-P-C4' energy: -114.050 flat angles P-C4'-P energy: -70.530 tors. eta vs tors. theta energy: -117.678 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1451.998183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.998183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.792976 (E_RNA) where: Base-Base interactions energy: -1007.969 where: short stacking energy: -419.560 Base-Backbone interact. energy: 1.996 local terms energy: -452.819838 where: bonds (distance) C4'-P energy: -95.069 bonds (distance) P-C4' energy: -90.954 flat angles C4'-P-C4' energy: -111.456 flat angles P-C4'-P energy: -49.444 tors. eta vs tors. theta energy: -105.897 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2217.816649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.816649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.804162 (E_RNA) where: Base-Base interactions energy: -1540.128 where: short stacking energy: -619.128 Base-Backbone interact. energy: -2.299 local terms energy: -677.376821 where: bonds (distance) C4'-P energy: -118.363 bonds (distance) P-C4' energy: -123.291 flat angles C4'-P-C4' energy: -144.643 flat angles P-C4'-P energy: -94.689 tors. eta vs tors. theta energy: -196.391 Dist. restrs. and SS energy: 1.988 (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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2133.384081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.384081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.429868 (E_RNA) where: Base-Base interactions energy: -1467.240 where: short stacking energy: -597.662 Base-Backbone interact. energy: 1.333 local terms energy: -670.522701 where: bonds (distance) C4'-P energy: -133.022 bonds (distance) P-C4' energy: -126.813 flat angles C4'-P-C4' energy: -132.630 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -184.408 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: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2047.199125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.199125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.160460 (E_RNA) where: Base-Base interactions energy: -1435.130 where: short stacking energy: -595.568 Base-Backbone interact. energy: 2.750 local terms energy: -618.779825 where: bonds (distance) C4'-P energy: -101.259 bonds (distance) P-C4' energy: -121.766 flat angles C4'-P-C4' energy: -129.591 flat angles P-C4'-P energy: -91.165 tors. eta vs tors. theta energy: -175.000 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2004.456309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.456309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.564667 (E_RNA) where: Base-Base interactions energy: -1384.720 where: short stacking energy: -577.927 Base-Backbone interact. energy: -1.151 local terms energy: -621.694134 where: bonds (distance) C4'-P energy: -114.689 bonds (distance) P-C4' energy: -112.700 flat angles C4'-P-C4' energy: -131.865 flat angles P-C4'-P energy: -82.530 tors. eta vs tors. theta energy: -179.911 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1896.015783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.015783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.179434 (E_RNA) where: Base-Base interactions energy: -1305.496 where: short stacking energy: -559.469 Base-Backbone interact. energy: -0.883 local terms energy: -594.800045 where: bonds (distance) C4'-P energy: -112.405 bonds (distance) P-C4' energy: -109.929 flat angles C4'-P-C4' energy: -132.550 flat angles P-C4'-P energy: -68.061 tors. eta vs tors. theta energy: -171.855 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1790.196479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.196479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.650132 (E_RNA) where: Base-Base interactions energy: -1201.182 where: short stacking energy: -520.034 Base-Backbone interact. energy: -1.494 local terms energy: -588.974024 where: bonds (distance) C4'-P energy: -109.606 bonds (distance) P-C4' energy: -119.008 flat angles C4'-P-C4' energy: -120.342 flat angles P-C4'-P energy: -79.520 tors. eta vs tors. theta energy: -160.499 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1713.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.274993 (E_RNA) where: Base-Base interactions energy: -1184.952 where: short stacking energy: -499.848 Base-Backbone interact. energy: 4.103 local terms energy: -537.425554 where: bonds (distance) C4'-P energy: -95.249 bonds (distance) P-C4' energy: -107.170 flat angles C4'-P-C4' energy: -127.677 flat angles P-C4'-P energy: -65.913 tors. eta vs tors. theta energy: -141.416 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1571.159133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.159133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.054887 (E_RNA) where: Base-Base interactions energy: -1075.717 where: short stacking energy: -456.807 Base-Backbone interact. energy: -0.782 local terms energy: -500.555392 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -107.180 flat angles C4'-P-C4' energy: -112.542 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -123.796 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1522.240844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.948361 (E_RNA) where: Base-Base interactions energy: -1028.910 where: short stacking energy: -422.908 Base-Backbone interact. energy: -3.329 local terms energy: -494.709340 where: bonds (distance) C4'-P energy: -96.572 bonds (distance) P-C4' energy: -97.471 flat angles C4'-P-C4' energy: -109.225 flat angles P-C4'-P energy: -64.398 tors. eta vs tors. theta energy: -127.044 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1500.648604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.648604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.562354 (E_RNA) where: Base-Base interactions energy: -1046.897 where: short stacking energy: -406.963 Base-Backbone interact. energy: -0.907 local terms energy: -456.758093 where: bonds (distance) C4'-P energy: -83.489 bonds (distance) P-C4' energy: -98.376 flat angles C4'-P-C4' energy: -94.548 flat angles P-C4'-P energy: -67.919 tors. eta vs tors. theta energy: -112.426 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2187.088298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.088298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.281920 (E_RNA) where: Base-Base interactions energy: -1488.148 where: short stacking energy: -620.289 Base-Backbone interact. energy: -2.914 local terms energy: -698.219871 where: bonds (distance) C4'-P energy: -126.988 bonds (distance) P-C4' energy: -126.262 flat angles C4'-P-C4' energy: -146.462 flat angles P-C4'-P energy: -104.754 tors. eta vs tors. theta energy: -193.754 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: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2133.733287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.733287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.276647 (E_RNA) where: Base-Base interactions energy: -1453.814 where: short stacking energy: -583.316 Base-Backbone interact. energy: -3.484 local terms energy: -679.978356 where: bonds (distance) C4'-P energy: -132.477 bonds (distance) P-C4' energy: -142.092 flat angles C4'-P-C4' energy: -134.310 flat angles P-C4'-P energy: -90.183 tors. eta vs tors. theta energy: -180.917 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2056.981990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.391854 (E_RNA) where: Base-Base interactions energy: -1428.488 where: short stacking energy: -584.707 Base-Backbone interact. energy: -1.674 local terms energy: -629.229971 where: bonds (distance) C4'-P energy: -111.445 bonds (distance) P-C4' energy: -114.872 flat angles C4'-P-C4' energy: -133.003 flat angles P-C4'-P energy: -85.818 tors. eta vs tors. theta energy: -184.092 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1995.248017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.248017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.740947 (E_RNA) where: Base-Base interactions energy: -1394.324 where: short stacking energy: -577.953 Base-Backbone interact. energy: 1.968 local terms energy: -605.385520 where: bonds (distance) C4'-P energy: -95.541 bonds (distance) P-C4' energy: -117.961 flat angles C4'-P-C4' energy: -134.313 flat angles P-C4'-P energy: -76.900 tors. eta vs tors. theta energy: -180.670 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1895.415186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.415186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.689395 (E_RNA) where: Base-Base interactions energy: -1298.867 where: short stacking energy: -543.490 Base-Backbone interact. energy: -3.651 local terms energy: -595.170938 where: bonds (distance) C4'-P energy: -105.273 bonds (distance) P-C4' energy: -109.917 flat angles C4'-P-C4' energy: -123.127 flat angles P-C4'-P energy: -90.385 tors. eta vs tors. theta energy: -166.469 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1833.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.452163 (E_RNA) where: Base-Base interactions energy: -1244.401 where: short stacking energy: -531.080 Base-Backbone interact. energy: -2.023 local terms energy: -590.028732 where: bonds (distance) C4'-P energy: -102.924 bonds (distance) P-C4' energy: -109.336 flat angles C4'-P-C4' energy: -117.851 flat angles P-C4'-P energy: -81.362 tors. eta vs tors. theta energy: -178.555 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1724.212518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.212518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.221904 (E_RNA) where: Base-Base interactions energy: -1159.828 where: short stacking energy: -470.130 Base-Backbone interact. energy: 5.015 local terms energy: -574.408670 where: bonds (distance) C4'-P energy: -116.609 bonds (distance) P-C4' energy: -120.836 flat angles C4'-P-C4' energy: -121.236 flat angles P-C4'-P energy: -76.961 tors. eta vs tors. theta energy: -138.767 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1578.101610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.101610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.878653 (E_RNA) where: Base-Base interactions energy: -1080.038 where: short stacking energy: -452.987 Base-Backbone interact. energy: -2.081 local terms energy: -499.759449 where: bonds (distance) C4'-P energy: -99.209 bonds (distance) P-C4' energy: -96.566 flat angles C4'-P-C4' energy: -108.558 flat angles P-C4'-P energy: -64.321 tors. eta vs tors. theta energy: -131.106 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1547.845844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.845844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.607652 (E_RNA) where: Base-Base interactions energy: -1081.420 where: short stacking energy: -467.965 Base-Backbone interact. energy: -1.249 local terms energy: -478.938360 where: bonds (distance) C4'-P energy: -104.266 bonds (distance) P-C4' energy: -80.798 flat angles C4'-P-C4' energy: -106.216 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -129.571 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1479.876204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.876204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.746332 (E_RNA) where: Base-Base interactions energy: -1014.931 where: short stacking energy: -402.723 Base-Backbone interact. energy: 4.090 local terms energy: -479.904905 where: bonds (distance) C4'-P energy: -88.529 bonds (distance) P-C4' energy: -102.072 flat angles C4'-P-C4' energy: -105.123 flat angles P-C4'-P energy: -72.575 tors. eta vs tors. theta energy: -111.606 Dist. restrs. and SS energy: 10.870 (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: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2182.578587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.578587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.123333 (E_RNA) where: Base-Base interactions energy: -1489.709 where: short stacking energy: -629.528 Base-Backbone interact. energy: -2.874 local terms energy: -692.541010 where: bonds (distance) C4'-P energy: -131.840 bonds (distance) P-C4' energy: -121.704 flat angles C4'-P-C4' energy: -140.745 flat angles P-C4'-P energy: -101.339 tors. eta vs tors. theta energy: -196.913 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2118.892329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.892329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.463682 (E_RNA) where: Base-Base interactions energy: -1470.567 where: short stacking energy: -611.041 Base-Backbone interact. energy: 0.858 local terms energy: -651.754258 where: bonds (distance) C4'-P energy: -128.074 bonds (distance) P-C4' energy: -117.249 flat angles C4'-P-C4' energy: -129.916 flat angles P-C4'-P energy: -83.612 tors. eta vs tors. theta energy: -192.903 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2067.655999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.655999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.770772 (E_RNA) where: Base-Base interactions energy: -1434.869 where: short stacking energy: -593.117 Base-Backbone interact. energy: 2.087 local terms energy: -637.988673 where: bonds (distance) C4'-P energy: -107.724 bonds (distance) P-C4' energy: -130.922 flat angles C4'-P-C4' energy: -128.980 flat angles P-C4'-P energy: -95.781 tors. eta vs tors. theta energy: -174.581 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: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2004.475405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.475405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.701954 (E_RNA) where: Base-Base interactions energy: -1395.794 where: short stacking energy: -586.027 Base-Backbone interact. energy: -1.177 local terms energy: -610.730382 where: bonds (distance) C4'-P energy: -99.670 bonds (distance) P-C4' energy: -113.442 flat angles C4'-P-C4' energy: -138.153 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -185.291 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1869.177349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.177349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.886491 (E_RNA) where: Base-Base interactions energy: -1281.711 where: short stacking energy: -543.984 Base-Backbone interact. energy: -1.180 local terms energy: -588.995352 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -130.759 flat angles C4'-P-C4' energy: -111.866 flat angles P-C4'-P energy: -71.848 tors. eta vs tors. theta energy: -163.225 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: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1795.430770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.430770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.073635 (E_RNA) where: Base-Base interactions energy: -1205.345 where: short stacking energy: -501.320 Base-Backbone interact. energy: -2.944 local terms energy: -589.784641 where: bonds (distance) C4'-P energy: -131.460 bonds (distance) P-C4' energy: -102.501 flat angles C4'-P-C4' energy: -128.228 flat angles P-C4'-P energy: -74.688 tors. eta vs tors. theta energy: -152.909 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1673.159881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.159881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.627360 (E_RNA) where: Base-Base interactions energy: -1147.036 where: short stacking energy: -440.020 Base-Backbone interact. energy: -0.298 local terms energy: -530.293127 where: bonds (distance) C4'-P energy: -117.207 bonds (distance) P-C4' energy: -86.485 flat angles C4'-P-C4' energy: -123.179 flat angles P-C4'-P energy: -67.827 tors. eta vs tors. theta energy: -135.596 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: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1606.394010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.394010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.389685 (E_RNA) where: Base-Base interactions energy: -1064.518 where: short stacking energy: -472.327 Base-Backbone interact. energy: -2.386 local terms energy: -547.485650 where: bonds (distance) C4'-P energy: -107.503 bonds (distance) P-C4' energy: -109.125 flat angles C4'-P-C4' energy: -116.875 flat angles P-C4'-P energy: -78.062 tors. eta vs tors. theta energy: -135.922 Dist. restrs. and SS energy: 7.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1533.188507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.188507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.274384 (E_RNA) where: Base-Base interactions energy: -1046.081 where: short stacking energy: -434.173 Base-Backbone interact. energy: -4.830 local terms energy: -486.363315 where: bonds (distance) C4'-P energy: -97.386 bonds (distance) P-C4' energy: -86.681 flat angles C4'-P-C4' energy: -108.430 flat angles P-C4'-P energy: -67.383 tors. eta vs tors. theta energy: -126.484 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: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1488.825136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.168624 (E_RNA) where: Base-Base interactions energy: -1057.265 where: short stacking energy: -427.168 Base-Backbone interact. energy: -1.656 local terms energy: -437.247454 where: bonds (distance) C4'-P energy: -76.243 bonds (distance) P-C4' energy: -88.500 flat angles C4'-P-C4' energy: -84.593 flat angles P-C4'-P energy: -65.267 tors. eta vs tors. theta energy: -122.644 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2220.281849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.281849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.746131 (E_RNA) where: Base-Base interactions energy: -1532.358 where: short stacking energy: -626.572 Base-Backbone interact. energy: -0.561 local terms energy: -689.827649 where: bonds (distance) C4'-P energy: -124.082 bonds (distance) P-C4' energy: -116.139 flat angles C4'-P-C4' energy: -145.850 flat angles P-C4'-P energy: -99.489 tors. eta vs tors. theta energy: -204.267 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: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2107.774282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.774282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.015791 (E_RNA) where: Base-Base interactions energy: -1454.515 where: short stacking energy: -582.041 Base-Backbone interact. energy: -2.585 local terms energy: -652.916593 where: bonds (distance) C4'-P energy: -114.211 bonds (distance) P-C4' energy: -136.136 flat angles C4'-P-C4' energy: -129.083 flat angles P-C4'-P energy: -88.545 tors. eta vs tors. theta energy: -184.941 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2082.086210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.086210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.951607 (E_RNA) where: Base-Base interactions energy: -1423.724 where: short stacking energy: -601.929 Base-Backbone interact. energy: -0.904 local terms energy: -663.323791 where: bonds (distance) C4'-P energy: -121.786 bonds (distance) P-C4' energy: -119.436 flat angles C4'-P-C4' energy: -139.012 flat angles P-C4'-P energy: -94.211 tors. eta vs tors. theta energy: -188.879 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2018.990578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.990578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.087868 (E_RNA) where: Base-Base interactions energy: -1379.612 where: short stacking energy: -576.577 Base-Backbone interact. energy: -2.474 local terms energy: -639.001984 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -124.681 flat angles C4'-P-C4' energy: -125.847 flat angles P-C4'-P energy: -93.407 tors. eta vs tors. theta energy: -185.908 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1880.526432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.526432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.324533 (E_RNA) where: Base-Base interactions energy: -1278.381 where: short stacking energy: -541.022 Base-Backbone interact. energy: -1.788 local terms energy: -602.155127 where: bonds (distance) C4'-P energy: -107.097 bonds (distance) P-C4' energy: -116.463 flat angles C4'-P-C4' energy: -121.939 flat angles P-C4'-P energy: -84.608 tors. eta vs tors. theta energy: -172.047 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1825.967793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.967793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.278689 (E_RNA) where: Base-Base interactions energy: -1244.069 where: short stacking energy: -518.325 Base-Backbone interact. energy: -1.460 local terms energy: -583.749881 where: bonds (distance) C4'-P energy: -107.721 bonds (distance) P-C4' energy: -121.614 flat angles C4'-P-C4' energy: -126.118 flat angles P-C4'-P energy: -70.497 tors. eta vs tors. theta energy: -157.801 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: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1686.932760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.932760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.685344 (E_RNA) where: Base-Base interactions energy: -1167.543 where: short stacking energy: -478.959 Base-Backbone interact. energy: 1.452 local terms energy: -527.594296 where: bonds (distance) C4'-P energy: -105.818 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -116.265 flat angles P-C4'-P energy: -81.130 tors. eta vs tors. theta energy: -140.964 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1651.830900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.830900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.720278 (E_RNA) where: Base-Base interactions energy: -1139.029 where: short stacking energy: -466.351 Base-Backbone interact. energy: 4.665 local terms energy: -522.356318 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -97.713 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -73.572 tors. eta vs tors. theta energy: -133.994 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1515.330647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.330647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.339974 (E_RNA) where: Base-Base interactions energy: -1030.983 where: short stacking energy: -428.537 Base-Backbone interact. energy: -0.516 local terms energy: -489.840482 where: bonds (distance) C4'-P energy: -93.023 bonds (distance) P-C4' energy: -112.939 flat angles C4'-P-C4' energy: -102.599 flat angles P-C4'-P energy: -71.647 tors. eta vs tors. theta energy: -109.632 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1460.743762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.743762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.054630 (E_RNA) where: Base-Base interactions energy: -999.829 where: short stacking energy: -426.730 Base-Backbone interact. energy: -2.938 local terms energy: -468.287382 where: bonds (distance) C4'-P energy: -87.125 bonds (distance) P-C4' energy: -86.381 flat angles C4'-P-C4' energy: -101.067 flat angles P-C4'-P energy: -76.204 tors. eta vs tors. theta energy: -117.510 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2214.401456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.401456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.167807 (E_RNA) where: Base-Base interactions energy: -1535.682 where: short stacking energy: -644.787 Base-Backbone interact. energy: -2.305 local terms energy: -678.181152 where: bonds (distance) C4'-P energy: -116.084 bonds (distance) P-C4' energy: -123.413 flat angles C4'-P-C4' energy: -134.407 flat angles P-C4'-P energy: -99.313 tors. eta vs tors. theta energy: -204.965 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: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2123.983042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.983042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.924687 (E_RNA) where: Base-Base interactions energy: -1472.932 where: short stacking energy: -613.555 Base-Backbone interact. energy: -0.050 local terms energy: -653.942200 where: bonds (distance) C4'-P energy: -125.935 bonds (distance) P-C4' energy: -111.734 flat angles C4'-P-C4' energy: -133.181 flat angles P-C4'-P energy: -91.845 tors. eta vs tors. theta energy: -191.247 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: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2059.641749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.641749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.524307 (E_RNA) where: Base-Base interactions energy: -1427.019 where: short stacking energy: -599.725 Base-Backbone interact. energy: 7.376 local terms energy: -643.880678 where: bonds (distance) C4'-P energy: -115.810 bonds (distance) P-C4' energy: -114.935 flat angles C4'-P-C4' energy: -141.456 flat angles P-C4'-P energy: -80.207 tors. eta vs tors. theta energy: -191.473 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1996.232515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.232515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.143611 (E_RNA) where: Base-Base interactions energy: -1382.366 where: short stacking energy: -577.841 Base-Backbone interact. energy: -4.916 local terms energy: -612.862084 where: bonds (distance) C4'-P energy: -117.123 bonds (distance) P-C4' energy: -99.996 flat angles C4'-P-C4' energy: -126.904 flat angles P-C4'-P energy: -77.154 tors. eta vs tors. theta energy: -191.685 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1922.246911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.246911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.454263 (E_RNA) where: Base-Base interactions energy: -1310.165 where: short stacking energy: -543.845 Base-Backbone interact. energy: -0.708 local terms energy: -613.581457 where: bonds (distance) C4'-P energy: -120.334 bonds (distance) P-C4' energy: -116.088 flat angles C4'-P-C4' energy: -128.139 flat angles P-C4'-P energy: -80.610 tors. eta vs tors. theta energy: -168.411 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1833.372694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.372694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.236712 (E_RNA) where: Base-Base interactions energy: -1237.194 where: short stacking energy: -511.186 Base-Backbone interact. energy: -0.500 local terms energy: -598.542452 where: bonds (distance) C4'-P energy: -104.169 bonds (distance) P-C4' energy: -117.183 flat angles C4'-P-C4' energy: -130.618 flat angles P-C4'-P energy: -89.956 tors. eta vs tors. theta energy: -156.617 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1728.769609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.769609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.483669 (E_RNA) where: Base-Base interactions energy: -1182.844 where: short stacking energy: -493.105 Base-Backbone interact. energy: -1.558 local terms energy: -546.081008 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -89.034 flat angles C4'-P-C4' energy: -118.351 flat angles P-C4'-P energy: -84.333 tors. eta vs tors. theta energy: -146.566 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1648.791246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.791246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.952681 (E_RNA) where: Base-Base interactions energy: -1110.025 where: short stacking energy: -461.455 Base-Backbone interact. energy: 0.178 local terms energy: -543.105586 where: bonds (distance) C4'-P energy: -98.306 bonds (distance) P-C4' energy: -112.854 flat angles C4'-P-C4' energy: -114.148 flat angles P-C4'-P energy: -78.338 tors. eta vs tors. theta energy: -139.460 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1559.255314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.255314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.797319 (E_RNA) where: Base-Base interactions energy: -1064.511 where: short stacking energy: -429.667 Base-Backbone interact. energy: 0.777 local terms energy: -501.062897 where: bonds (distance) C4'-P energy: -92.057 bonds (distance) P-C4' energy: -99.872 flat angles C4'-P-C4' energy: -114.507 flat angles P-C4'-P energy: -57.309 tors. eta vs tors. theta energy: -137.318 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1466.082320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.082320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.812755 (E_RNA) where: Base-Base interactions energy: -1013.468 where: short stacking energy: -422.499 Base-Backbone interact. energy: 2.725 local terms energy: -460.069583 where: bonds (distance) C4'-P energy: -93.347 bonds (distance) P-C4' energy: -87.685 flat angles C4'-P-C4' energy: -91.694 flat angles P-C4'-P energy: -77.873 tors. eta vs tors. theta energy: -109.471 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: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2222.249861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.249861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.034569 (E_RNA) where: Base-Base interactions energy: -1524.062 where: short stacking energy: -631.917 Base-Backbone interact. energy: -2.558 local terms energy: -698.414072 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -123.315 flat angles C4'-P-C4' energy: -147.179 flat angles P-C4'-P energy: -109.497 tors. eta vs tors. theta energy: -196.603 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2111.702319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.702319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.836450 (E_RNA) where: Base-Base interactions energy: -1475.754 where: short stacking energy: -601.608 Base-Backbone interact. energy: -0.818 local terms energy: -638.265111 where: bonds (distance) C4'-P energy: -119.600 bonds (distance) P-C4' energy: -113.893 flat angles C4'-P-C4' energy: -132.819 flat angles P-C4'-P energy: -90.887 tors. eta vs tors. theta energy: -181.067 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2063.020292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.020292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.348601 (E_RNA) where: Base-Base interactions energy: -1427.290 where: short stacking energy: -594.309 Base-Backbone interact. energy: 1.583 local terms energy: -639.641859 where: bonds (distance) C4'-P energy: -122.641 bonds (distance) P-C4' energy: -129.660 flat angles C4'-P-C4' energy: -125.665 flat angles P-C4'-P energy: -73.134 tors. eta vs tors. theta energy: -188.542 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1986.649796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.649796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.795220 (E_RNA) where: Base-Base interactions energy: -1356.771 where: short stacking energy: -568.553 Base-Backbone interact. energy: -1.771 local terms energy: -631.253127 where: bonds (distance) C4'-P energy: -121.869 bonds (distance) P-C4' energy: -116.711 flat angles C4'-P-C4' energy: -128.058 flat angles P-C4'-P energy: -85.387 tors. eta vs tors. theta energy: -179.229 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1841.274447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.274447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.969581 (E_RNA) where: Base-Base interactions energy: -1265.505 where: short stacking energy: -550.526 Base-Backbone interact. energy: -2.807 local terms energy: -575.657551 where: bonds (distance) C4'-P energy: -100.803 bonds (distance) P-C4' energy: -96.049 flat angles C4'-P-C4' energy: -120.307 flat angles P-C4'-P energy: -97.765 tors. eta vs tors. theta energy: -160.733 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1875.496522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.496522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.425701 (E_RNA) where: Base-Base interactions energy: -1269.010 where: short stacking energy: -522.542 Base-Backbone interact. energy: 1.384 local terms energy: -610.800132 where: bonds (distance) C4'-P energy: -109.714 bonds (distance) P-C4' energy: -116.845 flat angles C4'-P-C4' energy: -131.733 flat angles P-C4'-P energy: -84.268 tors. eta vs tors. theta energy: -168.240 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1745.841553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.841553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.998640 (E_RNA) where: Base-Base interactions energy: -1216.296 where: short stacking energy: -521.329 Base-Backbone interact. energy: 3.434 local terms energy: -536.137002 where: bonds (distance) C4'-P energy: -97.657 bonds (distance) P-C4' energy: -103.033 flat angles C4'-P-C4' energy: -118.950 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -155.205 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: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1605.745400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.745400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.051490 (E_RNA) where: Base-Base interactions energy: -1075.504 where: short stacking energy: -418.669 Base-Backbone interact. energy: 0.685 local terms energy: -536.231827 where: bonds (distance) C4'-P energy: -103.172 bonds (distance) P-C4' energy: -105.981 flat angles C4'-P-C4' energy: -115.192 flat angles P-C4'-P energy: -80.908 tors. eta vs tors. theta energy: -130.979 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1566.994940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.480746 (E_RNA) where: Base-Base interactions energy: -1048.394 where: short stacking energy: -406.648 Base-Backbone interact. energy: 2.321 local terms energy: -524.406971 where: bonds (distance) C4'-P energy: -92.248 bonds (distance) P-C4' energy: -119.473 flat angles C4'-P-C4' energy: -121.594 flat angles P-C4'-P energy: -77.559 tors. eta vs tors. theta energy: -113.532 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1479.300573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.300573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.710790 (E_RNA) where: Base-Base interactions energy: -1039.598 where: short stacking energy: -434.836 Base-Backbone interact. energy: 0.994 local terms energy: -449.106785 where: bonds (distance) C4'-P energy: -93.324 bonds (distance) P-C4' energy: -87.578 flat angles C4'-P-C4' energy: -90.536 flat angles P-C4'-P energy: -65.438 tors. eta vs tors. theta energy: -112.232 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: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2214.045962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.045962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.602727 (E_RNA) where: Base-Base interactions energy: -1512.801 where: short stacking energy: -626.268 Base-Backbone interact. energy: -0.801 local terms energy: -704.001072 where: bonds (distance) C4'-P energy: -116.414 bonds (distance) P-C4' energy: -136.363 flat angles C4'-P-C4' energy: -144.979 flat angles P-C4'-P energy: -93.124 tors. eta vs tors. theta energy: -213.122 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: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2117.965554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.965554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.113110 (E_RNA) where: Base-Base interactions energy: -1455.046 where: short stacking energy: -606.725 Base-Backbone interact. energy: -2.964 local terms energy: -663.103814 where: bonds (distance) C4'-P energy: -126.165 bonds (distance) P-C4' energy: -125.288 flat angles C4'-P-C4' energy: -142.559 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -182.443 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: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2050.341771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.341771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.609562 (E_RNA) where: Base-Base interactions energy: -1415.626 where: short stacking energy: -585.114 Base-Backbone interact. energy: -0.123 local terms energy: -638.860176 where: bonds (distance) C4'-P energy: -105.038 bonds (distance) P-C4' energy: -130.727 flat angles C4'-P-C4' energy: -139.291 flat angles P-C4'-P energy: -81.152 tors. eta vs tors. theta energy: -182.652 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2030.670930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.670930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.692556 (E_RNA) where: Base-Base interactions energy: -1390.172 where: short stacking energy: -584.111 Base-Backbone interact. energy: -0.818 local terms energy: -642.702207 where: bonds (distance) C4'-P energy: -122.235 bonds (distance) P-C4' energy: -116.673 flat angles C4'-P-C4' energy: -126.550 flat angles P-C4'-P energy: -94.010 tors. eta vs tors. theta energy: -183.234 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1882.155505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.155505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.285622 (E_RNA) where: Base-Base interactions energy: -1285.714 where: short stacking energy: -537.926 Base-Backbone interact. energy: 2.931 local terms energy: -602.503070 where: bonds (distance) C4'-P energy: -116.146 bonds (distance) P-C4' energy: -122.925 flat angles C4'-P-C4' energy: -123.478 flat angles P-C4'-P energy: -73.859 tors. eta vs tors. theta energy: -166.094 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1845.768399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.768399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.991409 (E_RNA) where: Base-Base interactions energy: -1220.412 where: short stacking energy: -529.909 Base-Backbone interact. energy: -2.283 local terms energy: -626.296486 where: bonds (distance) C4'-P energy: -118.250 bonds (distance) P-C4' energy: -118.677 flat angles C4'-P-C4' energy: -127.651 flat angles P-C4'-P energy: -92.652 tors. eta vs tors. theta energy: -169.067 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1775.681125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.681125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.868596 (E_RNA) where: Base-Base interactions energy: -1252.769 where: short stacking energy: -492.816 Base-Backbone interact. energy: -1.662 local terms energy: -524.437846 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -85.400 flat angles C4'-P-C4' energy: -118.997 flat angles P-C4'-P energy: -80.479 tors. eta vs tors. theta energy: -146.298 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1702.580825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.580825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.804606 (E_RNA) where: Base-Base interactions energy: -1145.363 where: short stacking energy: -476.641 Base-Backbone interact. energy: -2.442 local terms energy: -558.999317 where: bonds (distance) C4'-P energy: -100.910 bonds (distance) P-C4' energy: -121.518 flat angles C4'-P-C4' energy: -115.954 flat angles P-C4'-P energy: -87.930 tors. eta vs tors. theta energy: -132.688 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1578.636559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.636559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.613775 (E_RNA) where: Base-Base interactions energy: -1068.541 where: short stacking energy: -440.402 Base-Backbone interact. energy: -2.418 local terms energy: -511.654616 where: bonds (distance) C4'-P energy: -97.340 bonds (distance) P-C4' energy: -98.828 flat angles C4'-P-C4' energy: -111.964 flat angles P-C4'-P energy: -69.760 tors. eta vs tors. theta energy: -133.762 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: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1459.062907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.062907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.750712 (E_RNA) where: Base-Base interactions energy: -988.506 where: short stacking energy: -428.429 Base-Backbone interact. energy: -1.447 local terms energy: -475.798101 where: bonds (distance) C4'-P energy: -100.498 bonds (distance) P-C4' energy: -98.424 flat angles C4'-P-C4' energy: -98.390 flat angles P-C4'-P energy: -67.992 tors. eta vs tors. theta energy: -110.495 Dist. restrs. and SS energy: 6.688 (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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2219.189836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.189836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.981847 (E_RNA) where: Base-Base interactions energy: -1521.730 where: short stacking energy: -640.251 Base-Backbone interact. energy: -2.772 local terms energy: -697.480072 where: bonds (distance) C4'-P energy: -128.912 bonds (distance) P-C4' energy: -132.316 flat angles C4'-P-C4' energy: -142.711 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -199.739 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: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2131.268325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.268325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.503381 (E_RNA) where: Base-Base interactions energy: -1466.087 where: short stacking energy: -596.395 Base-Backbone interact. energy: 0.344 local terms energy: -668.760570 where: bonds (distance) C4'-P energy: -139.624 bonds (distance) P-C4' energy: -120.699 flat angles C4'-P-C4' energy: -147.578 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -175.761 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2053.409823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.409823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.761902 (E_RNA) where: Base-Base interactions energy: -1435.618 where: short stacking energy: -589.314 Base-Backbone interact. energy: -1.726 local terms energy: -620.417545 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -116.519 flat angles C4'-P-C4' energy: -127.499 flat angles P-C4'-P energy: -75.402 tors. eta vs tors. theta energy: -184.179 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2000.899796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.899796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.235864 (E_RNA) where: Base-Base interactions energy: -1377.612 where: short stacking energy: -577.389 Base-Backbone interact. energy: -2.311 local terms energy: -624.313162 where: bonds (distance) C4'-P energy: -112.378 bonds (distance) P-C4' energy: -116.805 flat angles C4'-P-C4' energy: -123.494 flat angles P-C4'-P energy: -87.525 tors. eta vs tors. theta energy: -184.112 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: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1889.446896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.446896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.155021 (E_RNA) where: Base-Base interactions energy: -1290.102 where: short stacking energy: -551.171 Base-Backbone interact. energy: -3.450 local terms energy: -598.603459 where: bonds (distance) C4'-P energy: -110.655 bonds (distance) P-C4' energy: -125.531 flat angles C4'-P-C4' energy: -120.926 flat angles P-C4'-P energy: -70.642 tors. eta vs tors. theta energy: -170.849 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1805.783785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.783785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.773023 (E_RNA) where: Base-Base interactions energy: -1217.493 where: short stacking energy: -499.520 Base-Backbone interact. energy: -4.078 local terms energy: -587.202261 where: bonds (distance) C4'-P energy: -110.533 bonds (distance) P-C4' energy: -104.998 flat angles C4'-P-C4' energy: -124.130 flat angles P-C4'-P energy: -91.073 tors. eta vs tors. theta energy: -156.469 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1690.828195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.828195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.294738 (E_RNA) where: Base-Base interactions energy: -1143.871 where: short stacking energy: -482.602 Base-Backbone interact. energy: -4.538 local terms energy: -545.885649 where: bonds (distance) C4'-P energy: -107.208 bonds (distance) P-C4' energy: -104.691 flat angles C4'-P-C4' energy: -123.973 flat angles P-C4'-P energy: -72.532 tors. eta vs tors. theta energy: -137.480 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1674.116440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.116440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.578120 (E_RNA) where: Base-Base interactions energy: -1143.563 where: short stacking energy: -487.200 Base-Backbone interact. energy: 2.456 local terms energy: -535.470554 where: bonds (distance) C4'-P energy: -84.502 bonds (distance) P-C4' energy: -116.323 flat angles C4'-P-C4' energy: -107.668 flat angles P-C4'-P energy: -76.305 tors. eta vs tors. theta energy: -150.673 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1521.438450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.438450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.717079 (E_RNA) where: Base-Base interactions energy: -1046.470 where: short stacking energy: -439.022 Base-Backbone interact. energy: 3.187 local terms energy: -483.434963 where: bonds (distance) C4'-P energy: -93.742 bonds (distance) P-C4' energy: -105.797 flat angles C4'-P-C4' energy: -91.967 flat angles P-C4'-P energy: -79.396 tors. eta vs tors. theta energy: -112.534 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1508.873893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.873893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.801804 (E_RNA) where: Base-Base interactions energy: -1026.164 where: short stacking energy: -439.188 Base-Backbone interact. energy: -1.535 local terms energy: -490.103188 where: bonds (distance) C4'-P energy: -88.226 bonds (distance) P-C4' energy: -93.547 flat angles C4'-P-C4' energy: -116.268 flat angles P-C4'-P energy: -64.987 tors. eta vs tors. theta energy: -127.075 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2190.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.407352 (E_RNA) where: Base-Base interactions energy: -1502.038 where: short stacking energy: -634.577 Base-Backbone interact. energy: 1.240 local terms energy: -692.609183 where: bonds (distance) C4'-P energy: -123.430 bonds (distance) P-C4' energy: -122.610 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -94.022 tors. eta vs tors. theta energy: -205.633 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: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2115.827834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.827834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.060943 (E_RNA) where: Base-Base interactions energy: -1473.161 where: short stacking energy: -605.919 Base-Backbone interact. energy: -3.446 local terms energy: -641.454600 where: bonds (distance) C4'-P energy: -119.881 bonds (distance) P-C4' energy: -127.625 flat angles C4'-P-C4' energy: -129.467 flat angles P-C4'-P energy: -86.261 tors. eta vs tors. theta energy: -178.220 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2083.374396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.374396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.372014 (E_RNA) where: Base-Base interactions energy: -1449.262 where: short stacking energy: -595.298 Base-Backbone interact. energy: -3.578 local terms energy: -633.532110 where: bonds (distance) C4'-P energy: -122.862 bonds (distance) P-C4' energy: -102.673 flat angles C4'-P-C4' energy: -132.185 flat angles P-C4'-P energy: -92.820 tors. eta vs tors. theta energy: -182.992 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1986.217945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.217945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.088362 (E_RNA) where: Base-Base interactions energy: -1372.049 where: short stacking energy: -556.524 Base-Backbone interact. energy: -0.979 local terms energy: -616.060200 where: bonds (distance) C4'-P energy: -104.465 bonds (distance) P-C4' energy: -112.756 flat angles C4'-P-C4' energy: -131.282 flat angles P-C4'-P energy: -92.094 tors. eta vs tors. theta energy: -175.464 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1822.972162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.972162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.924506 (E_RNA) where: Base-Base interactions energy: -1256.951 where: short stacking energy: -533.408 Base-Backbone interact. energy: -0.160 local terms energy: -571.813307 where: bonds (distance) C4'-P energy: -97.882 bonds (distance) P-C4' energy: -100.233 flat angles C4'-P-C4' energy: -128.586 flat angles P-C4'-P energy: -81.078 tors. eta vs tors. theta energy: -164.035 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1798.366319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.366319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.644594 (E_RNA) where: Base-Base interactions energy: -1245.955 where: short stacking energy: -529.274 Base-Backbone interact. energy: 4.146 local terms energy: -558.835810 where: bonds (distance) C4'-P energy: -98.046 bonds (distance) P-C4' energy: -102.156 flat angles C4'-P-C4' energy: -125.060 flat angles P-C4'-P energy: -80.427 tors. eta vs tors. theta energy: -153.146 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: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1719.865498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.865498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.744881 (E_RNA) where: Base-Base interactions energy: -1199.224 where: short stacking energy: -497.891 Base-Backbone interact. energy: -2.548 local terms energy: -520.972540 where: bonds (distance) C4'-P energy: -95.906 bonds (distance) P-C4' energy: -88.081 flat angles C4'-P-C4' energy: -129.823 flat angles P-C4'-P energy: -65.137 tors. eta vs tors. theta energy: -142.025 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1698.653899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.653899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.779707 (E_RNA) where: Base-Base interactions energy: -1175.459 where: short stacking energy: -484.964 Base-Backbone interact. energy: -1.664 local terms energy: -526.657335 where: bonds (distance) C4'-P energy: -90.948 bonds (distance) P-C4' energy: -116.320 flat angles C4'-P-C4' energy: -117.419 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -145.491 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1477.237214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.237214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.533093 (E_RNA) where: Base-Base interactions energy: -995.410 where: short stacking energy: -393.116 Base-Backbone interact. energy: -5.116 local terms energy: -486.006460 where: bonds (distance) C4'-P energy: -116.149 bonds (distance) P-C4' energy: -93.876 flat angles C4'-P-C4' energy: -102.718 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -108.161 Dist. restrs. and SS energy: 9.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1451.692838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.692838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.172971 (E_RNA) where: Base-Base interactions energy: -988.155 where: short stacking energy: -405.474 Base-Backbone interact. energy: 4.752 local terms energy: -474.769467 where: bonds (distance) C4'-P energy: -99.597 bonds (distance) P-C4' energy: -81.065 flat angles C4'-P-C4' energy: -116.137 flat angles P-C4'-P energy: -68.361 tors. eta vs tors. theta energy: -109.609 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2180.519026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.519026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.342770 (E_RNA) where: Base-Base interactions energy: -1506.166 where: short stacking energy: -645.161 Base-Backbone interact. energy: -4.714 local terms energy: -670.462373 where: bonds (distance) C4'-P energy: -121.674 bonds (distance) P-C4' energy: -121.370 flat angles C4'-P-C4' energy: -141.488 flat angles P-C4'-P energy: -87.141 tors. eta vs tors. theta energy: -198.790 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2115.723267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.723267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.381980 (E_RNA) where: Base-Base interactions energy: -1459.676 where: short stacking energy: -615.436 Base-Backbone interact. energy: -4.377 local terms energy: -653.328816 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -115.670 flat angles C4'-P-C4' energy: -136.147 flat angles P-C4'-P energy: -99.255 tors. eta vs tors. theta energy: -190.249 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2076.784939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.784939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.998121 (E_RNA) where: Base-Base interactions energy: -1438.160 where: short stacking energy: -596.138 Base-Backbone interact. energy: 0.290 local terms energy: -643.128458 where: bonds (distance) C4'-P energy: -116.568 bonds (distance) P-C4' energy: -109.064 flat angles C4'-P-C4' energy: -136.975 flat angles P-C4'-P energy: -99.859 tors. eta vs tors. theta energy: -180.662 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: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2002.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.847336 (E_RNA) where: Base-Base interactions energy: -1385.499 where: short stacking energy: -564.496 Base-Backbone interact. energy: -0.452 local terms energy: -620.896731 where: bonds (distance) C4'-P energy: -104.806 bonds (distance) P-C4' energy: -118.757 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -79.703 tors. eta vs tors. theta energy: -183.468 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1843.780720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.780720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.572374 (E_RNA) where: Base-Base interactions energy: -1247.538 where: short stacking energy: -547.769 Base-Backbone interact. energy: -1.773 local terms energy: -597.260790 where: bonds (distance) C4'-P energy: -100.701 bonds (distance) P-C4' energy: -117.637 flat angles C4'-P-C4' energy: -138.250 flat angles P-C4'-P energy: -70.105 tors. eta vs tors. theta energy: -170.567 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1822.432642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.432642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.113875 (E_RNA) where: Base-Base interactions energy: -1227.613 where: short stacking energy: -525.214 Base-Backbone interact. energy: -3.025 local terms energy: -595.475856 where: bonds (distance) C4'-P energy: -108.236 bonds (distance) P-C4' energy: -108.248 flat angles C4'-P-C4' energy: -141.867 flat angles P-C4'-P energy: -76.421 tors. eta vs tors. theta energy: -160.704 Dist. restrs. and SS energy: 3.681 (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: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1730.678081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.678081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.338528 (E_RNA) where: Base-Base interactions energy: -1204.778 where: short stacking energy: -515.050 Base-Backbone interact. energy: -0.460 local terms energy: -529.100692 where: bonds (distance) C4'-P energy: -109.210 bonds (distance) P-C4' energy: -81.262 flat angles C4'-P-C4' energy: -113.080 flat angles P-C4'-P energy: -75.549 tors. eta vs tors. theta energy: -150.000 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1672.264986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.264986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.993533 (E_RNA) where: Base-Base interactions energy: -1136.065 where: short stacking energy: -462.877 Base-Backbone interact. energy: 0.801 local terms energy: -546.728969 where: bonds (distance) C4'-P energy: -109.319 bonds (distance) P-C4' energy: -110.098 flat angles C4'-P-C4' energy: -107.196 flat angles P-C4'-P energy: -78.064 tors. eta vs tors. theta energy: -142.051 Dist. restrs. and SS energy: 9.729 (S_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: -1492.144085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.144085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.077199 (E_RNA) where: Base-Base interactions energy: -1039.223 where: short stacking energy: -417.520 Base-Backbone interact. energy: -1.482 local terms energy: -458.371636 where: bonds (distance) C4'-P energy: -87.173 bonds (distance) P-C4' energy: -81.784 flat angles C4'-P-C4' energy: -91.410 flat angles P-C4'-P energy: -71.347 tors. eta vs tors. theta energy: -126.658 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1466.902445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.902445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.116417 (E_RNA) where: Base-Base interactions energy: -1004.085 where: short stacking energy: -415.998 Base-Backbone interact. energy: -3.590 local terms energy: -463.441643 where: bonds (distance) C4'-P energy: -96.380 bonds (distance) P-C4' energy: -94.679 flat angles C4'-P-C4' energy: -98.536 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -111.199 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2202.921583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.921583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.518765 (E_RNA) where: Base-Base interactions energy: -1505.967 where: short stacking energy: -651.348 Base-Backbone interact. energy: 1.676 local terms energy: -701.227672 where: bonds (distance) C4'-P energy: -122.281 bonds (distance) P-C4' energy: -132.182 flat angles C4'-P-C4' energy: -139.344 flat angles P-C4'-P energy: -102.512 tors. eta vs tors. theta energy: -204.908 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2157.521411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.521411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.396042 (E_RNA) where: Base-Base interactions energy: -1489.546 where: short stacking energy: -582.428 Base-Backbone interact. energy: -3.959 local terms energy: -667.890597 where: bonds (distance) C4'-P energy: -121.670 bonds (distance) P-C4' energy: -113.031 flat angles C4'-P-C4' energy: -148.656 flat angles P-C4'-P energy: -98.563 tors. eta vs tors. theta energy: -185.971 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2095.092000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.092000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.353970 (E_RNA) where: Base-Base interactions energy: -1451.648 where: short stacking energy: -625.850 Base-Backbone interact. energy: -2.054 local terms energy: -645.651153 where: bonds (distance) C4'-P energy: -99.555 bonds (distance) P-C4' energy: -114.635 flat angles C4'-P-C4' energy: -137.615 flat angles P-C4'-P energy: -101.736 tors. eta vs tors. theta energy: -192.110 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1986.873133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.873133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.824669 (E_RNA) where: Base-Base interactions energy: -1343.562 where: short stacking energy: -556.365 Base-Backbone interact. energy: -1.768 local terms energy: -643.494786 where: bonds (distance) C4'-P energy: -102.592 bonds (distance) P-C4' energy: -128.445 flat angles C4'-P-C4' energy: -142.650 flat angles P-C4'-P energy: -87.213 tors. eta vs tors. theta energy: -182.595 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: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1857.173810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.173810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.334645 (E_RNA) where: Base-Base interactions energy: -1304.207 where: short stacking energy: -529.934 Base-Backbone interact. energy: -0.882 local terms energy: -557.246014 where: bonds (distance) C4'-P energy: -91.679 bonds (distance) P-C4' energy: -92.264 flat angles C4'-P-C4' energy: -133.297 flat angles P-C4'-P energy: -73.778 tors. eta vs tors. theta energy: -166.228 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: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1790.341727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.341727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.274746 (E_RNA) where: Base-Base interactions energy: -1217.161 where: short stacking energy: -518.948 Base-Backbone interact. energy: -2.701 local terms energy: -573.412312 where: bonds (distance) C4'-P energy: -111.528 bonds (distance) P-C4' energy: -117.126 flat angles C4'-P-C4' energy: -121.697 flat angles P-C4'-P energy: -83.255 tors. eta vs tors. theta energy: -139.806 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: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1721.560276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.560276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.025125 (E_RNA) where: Base-Base interactions energy: -1206.542 where: short stacking energy: -485.033 Base-Backbone interact. energy: -0.767 local terms energy: -517.716144 where: bonds (distance) C4'-P energy: -83.515 bonds (distance) P-C4' energy: -101.180 flat angles C4'-P-C4' energy: -118.445 flat angles P-C4'-P energy: -68.516 tors. eta vs tors. theta energy: -146.060 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1612.380022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.380022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.272327 (E_RNA) where: Base-Base interactions energy: -1092.106 where: short stacking energy: -462.970 Base-Backbone interact. energy: -0.885 local terms energy: -522.280899 where: bonds (distance) C4'-P energy: -117.283 bonds (distance) P-C4' energy: -100.770 flat angles C4'-P-C4' energy: -122.482 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -128.154 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1589.179657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.179657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.432888 (E_RNA) where: Base-Base interactions energy: -1085.957 where: short stacking energy: -456.608 Base-Backbone interact. energy: -1.826 local terms energy: -507.650282 where: bonds (distance) C4'-P energy: -80.728 bonds (distance) P-C4' energy: -95.717 flat angles C4'-P-C4' energy: -128.326 flat angles P-C4'-P energy: -62.212 tors. eta vs tors. theta energy: -140.667 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1501.187001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.187001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.126179 (E_RNA) where: Base-Base interactions energy: -1024.320 where: short stacking energy: -422.930 Base-Backbone interact. energy: -1.830 local terms energy: -479.976337 where: bonds (distance) C4'-P energy: -97.455 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -121.831 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -112.364 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2197.344025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.344025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.206463 (E_RNA) where: Base-Base interactions energy: -1524.049 where: short stacking energy: -633.489 Base-Backbone interact. energy: -1.597 local terms energy: -673.560513 where: bonds (distance) C4'-P energy: -124.042 bonds (distance) P-C4' energy: -120.265 flat angles C4'-P-C4' energy: -138.883 flat angles P-C4'-P energy: -90.696 tors. eta vs tors. theta energy: -199.675 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2147.980743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.980743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.617492 (E_RNA) where: Base-Base interactions energy: -1473.647 where: short stacking energy: -609.329 Base-Backbone interact. energy: -5.954 local terms energy: -671.016712 where: bonds (distance) C4'-P energy: -119.714 bonds (distance) P-C4' energy: -125.935 flat angles C4'-P-C4' energy: -147.333 flat angles P-C4'-P energy: -85.793 tors. eta vs tors. theta energy: -192.242 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2070.702539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.702539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.151333 (E_RNA) where: Base-Base interactions energy: -1450.663 where: short stacking energy: -604.920 Base-Backbone interact. energy: -3.568 local terms energy: -618.919804 where: bonds (distance) C4'-P energy: -114.030 bonds (distance) P-C4' energy: -105.716 flat angles C4'-P-C4' energy: -136.503 flat angles P-C4'-P energy: -81.874 tors. eta vs tors. theta energy: -180.797 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1974.412461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.412461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.475034 (E_RNA) where: Base-Base interactions energy: -1351.732 where: short stacking energy: -576.531 Base-Backbone interact. energy: -2.944 local terms energy: -623.799582 where: bonds (distance) C4'-P energy: -102.602 bonds (distance) P-C4' energy: -107.413 flat angles C4'-P-C4' energy: -138.692 flat angles P-C4'-P energy: -93.845 tors. eta vs tors. theta energy: -181.248 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1862.489193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.489193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.714714 (E_RNA) where: Base-Base interactions energy: -1277.558 where: short stacking energy: -562.974 Base-Backbone interact. energy: -0.294 local terms energy: -587.862788 where: bonds (distance) C4'-P energy: -105.989 bonds (distance) P-C4' energy: -107.891 flat angles C4'-P-C4' energy: -122.633 flat angles P-C4'-P energy: -77.475 tors. eta vs tors. theta energy: -173.876 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1799.698080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.698080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.163589 (E_RNA) where: Base-Base interactions energy: -1219.586 where: short stacking energy: -514.261 Base-Backbone interact. energy: -1.176 local terms energy: -581.400813 where: bonds (distance) C4'-P energy: -97.989 bonds (distance) P-C4' energy: -107.246 flat angles C4'-P-C4' energy: -134.887 flat angles P-C4'-P energy: -78.295 tors. eta vs tors. theta energy: -162.985 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: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1719.844833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.844833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.235237 (E_RNA) where: Base-Base interactions energy: -1183.218 where: short stacking energy: -472.393 Base-Backbone interact. energy: 0.652 local terms energy: -540.669096 where: bonds (distance) C4'-P energy: -116.184 bonds (distance) P-C4' energy: -96.813 flat angles C4'-P-C4' energy: -112.272 flat angles P-C4'-P energy: -74.975 tors. eta vs tors. theta energy: -140.425 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1667.848872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.848872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.451790 (E_RNA) where: Base-Base interactions energy: -1154.339 where: short stacking energy: -479.641 Base-Backbone interact. energy: 4.521 local terms energy: -520.633904 where: bonds (distance) C4'-P energy: -93.358 bonds (distance) P-C4' energy: -93.024 flat angles C4'-P-C4' energy: -127.713 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -133.269 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1620.660086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.660086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.461077 (E_RNA) where: Base-Base interactions energy: -1115.320 where: short stacking energy: -433.214 Base-Backbone interact. energy: -1.477 local terms energy: -507.663999 where: bonds (distance) C4'-P energy: -103.539 bonds (distance) P-C4' energy: -88.689 flat angles C4'-P-C4' energy: -120.858 flat angles P-C4'-P energy: -67.202 tors. eta vs tors. theta energy: -127.376 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1459.631703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.631703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.241792 (E_RNA) where: Base-Base interactions energy: -974.673 where: short stacking energy: -414.606 Base-Backbone interact. energy: -2.035 local terms energy: -489.534163 where: bonds (distance) C4'-P energy: -98.109 bonds (distance) P-C4' energy: -96.883 flat angles C4'-P-C4' energy: -106.246 flat angles P-C4'-P energy: -71.793 tors. eta vs tors. theta energy: -116.503 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2219.788872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.788872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.545654 (E_RNA) where: Base-Base interactions energy: -1517.500 where: short stacking energy: -644.241 Base-Backbone interact. energy: -1.773 local terms energy: -702.272220 where: bonds (distance) C4'-P energy: -130.900 bonds (distance) P-C4' energy: -136.341 flat angles C4'-P-C4' energy: -137.138 flat angles P-C4'-P energy: -94.524 tors. eta vs tors. theta energy: -203.370 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2139.050260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.050260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.089244 (E_RNA) where: Base-Base interactions energy: -1482.756 where: short stacking energy: -604.894 Base-Backbone interact. energy: -1.208 local terms energy: -658.124918 where: bonds (distance) C4'-P energy: -126.687 bonds (distance) P-C4' energy: -119.449 flat angles C4'-P-C4' energy: -138.083 flat angles P-C4'-P energy: -92.156 tors. eta vs tors. theta energy: -181.749 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2085.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.321694 (E_RNA) where: Base-Base interactions energy: -1457.795 where: short stacking energy: -584.562 Base-Backbone interact. energy: -2.298 local terms energy: -628.228611 where: bonds (distance) C4'-P energy: -106.927 bonds (distance) P-C4' energy: -124.534 flat angles C4'-P-C4' energy: -136.143 flat angles P-C4'-P energy: -72.655 tors. eta vs tors. theta energy: -187.969 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2004.685656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.685656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.252009 (E_RNA) where: Base-Base interactions energy: -1373.127 where: short stacking energy: -577.003 Base-Backbone interact. energy: -0.926 local terms energy: -633.198838 where: bonds (distance) C4'-P energy: -114.428 bonds (distance) P-C4' energy: -104.076 flat angles C4'-P-C4' energy: -137.804 flat angles P-C4'-P energy: -96.586 tors. eta vs tors. theta energy: -180.304 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1878.162663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.162663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.443476 (E_RNA) where: Base-Base interactions energy: -1282.175 where: short stacking energy: -543.802 Base-Backbone interact. energy: -0.496 local terms energy: -599.773101 where: bonds (distance) C4'-P energy: -111.929 bonds (distance) P-C4' energy: -109.517 flat angles C4'-P-C4' energy: -118.184 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -173.043 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: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1818.702061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.702061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.709464 (E_RNA) where: Base-Base interactions energy: -1258.003 where: short stacking energy: -525.803 Base-Backbone interact. energy: 0.696 local terms energy: -565.402700 where: bonds (distance) C4'-P energy: -87.766 bonds (distance) P-C4' energy: -112.368 flat angles C4'-P-C4' energy: -128.796 flat angles P-C4'-P energy: -68.721 tors. eta vs tors. theta energy: -167.752 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1757.744362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.744362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.910878 (E_RNA) where: Base-Base interactions energy: -1227.351 where: short stacking energy: -479.652 Base-Backbone interact. energy: -3.248 local terms energy: -532.312226 where: bonds (distance) C4'-P energy: -102.107 bonds (distance) P-C4' energy: -86.567 flat angles C4'-P-C4' energy: -126.380 flat angles P-C4'-P energy: -68.117 tors. eta vs tors. theta energy: -149.141 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1664.203152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.203152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.781126 (E_RNA) where: Base-Base interactions energy: -1136.228 where: short stacking energy: -473.749 Base-Backbone interact. energy: -0.629 local terms energy: -530.923754 where: bonds (distance) C4'-P energy: -86.433 bonds (distance) P-C4' energy: -105.225 flat angles C4'-P-C4' energy: -129.751 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -146.602 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1638.190991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.190991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.381267 (E_RNA) where: Base-Base interactions energy: -1132.341 where: short stacking energy: -464.030 Base-Backbone interact. energy: 1.843 local terms energy: -509.882781 where: bonds (distance) C4'-P energy: -103.552 bonds (distance) P-C4' energy: -98.127 flat angles C4'-P-C4' energy: -104.964 flat angles P-C4'-P energy: -64.074 tors. eta vs tors. theta energy: -139.165 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1479.016766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.016766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.907717 (E_RNA) where: Base-Base interactions energy: -1008.741 where: short stacking energy: -424.672 Base-Backbone interact. energy: -4.302 local terms energy: -471.864731 where: bonds (distance) C4'-P energy: -85.909 bonds (distance) P-C4' energy: -97.701 flat angles C4'-P-C4' energy: -99.854 flat angles P-C4'-P energy: -63.890 tors. eta vs tors. theta energy: -124.511 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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2208.145848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.145848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.548958 (E_RNA) where: Base-Base interactions energy: -1506.229 where: short stacking energy: -658.518 Base-Backbone interact. energy: -0.359 local terms energy: -704.960710 where: bonds (distance) C4'-P energy: -114.179 bonds (distance) P-C4' energy: -125.661 flat angles C4'-P-C4' energy: -153.505 flat angles P-C4'-P energy: -98.064 tors. eta vs tors. theta energy: -213.552 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2144.363012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.363012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.185717 (E_RNA) where: Base-Base interactions energy: -1493.889 where: short stacking energy: -601.196 Base-Backbone interact. energy: -0.776 local terms energy: -653.520326 where: bonds (distance) C4'-P energy: -118.193 bonds (distance) P-C4' energy: -118.691 flat angles C4'-P-C4' energy: -144.708 flat angles P-C4'-P energy: -85.654 tors. eta vs tors. theta energy: -186.275 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2101.219142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.219142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.719951 (E_RNA) where: Base-Base interactions energy: -1474.225 where: short stacking energy: -587.944 Base-Backbone interact. energy: -2.011 local terms energy: -627.483955 where: bonds (distance) C4'-P energy: -113.003 bonds (distance) P-C4' energy: -106.761 flat angles C4'-P-C4' energy: -144.811 flat angles P-C4'-P energy: -81.183 tors. eta vs tors. theta energy: -181.726 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1993.299005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.299005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.885101 (E_RNA) where: Base-Base interactions energy: -1367.851 where: short stacking energy: -581.657 Base-Backbone interact. energy: -2.502 local terms energy: -626.531897 where: bonds (distance) C4'-P energy: -114.641 bonds (distance) P-C4' energy: -112.550 flat angles C4'-P-C4' energy: -126.575 flat angles P-C4'-P energy: -93.336 tors. eta vs tors. theta energy: -179.429 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: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1881.400810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.400810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.418677 (E_RNA) where: Base-Base interactions energy: -1306.092 where: short stacking energy: -524.910 Base-Backbone interact. energy: -1.100 local terms energy: -575.226291 where: bonds (distance) C4'-P energy: -103.455 bonds (distance) P-C4' energy: -105.798 flat angles C4'-P-C4' energy: -112.211 flat angles P-C4'-P energy: -83.828 tors. eta vs tors. theta energy: -169.933 Dist. restrs. and SS energy: 1.018 (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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1790.975158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.975158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.447119 (E_RNA) where: Base-Base interactions energy: -1231.950 where: short stacking energy: -513.878 Base-Backbone interact. energy: -0.250 local terms energy: -562.247332 where: bonds (distance) C4'-P energy: -100.004 bonds (distance) P-C4' energy: -116.811 flat angles C4'-P-C4' energy: -126.483 flat angles P-C4'-P energy: -73.172 tors. eta vs tors. theta energy: -145.776 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1769.701129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.701129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.088287 (E_RNA) where: Base-Base interactions energy: -1210.599 where: short stacking energy: -494.444 Base-Backbone interact. energy: -1.843 local terms energy: -562.646224 where: bonds (distance) C4'-P energy: -99.512 bonds (distance) P-C4' energy: -109.183 flat angles C4'-P-C4' energy: -110.197 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -157.889 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: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1652.064007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.064007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.017146 (E_RNA) where: Base-Base interactions energy: -1130.064 where: short stacking energy: -466.921 Base-Backbone interact. energy: 0.344 local terms energy: -525.297423 where: bonds (distance) C4'-P energy: -76.179 bonds (distance) P-C4' energy: -116.055 flat angles C4'-P-C4' energy: -122.296 flat angles P-C4'-P energy: -72.736 tors. eta vs tors. theta energy: -138.031 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1627.012438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.012438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.999947 (E_RNA) where: Base-Base interactions energy: -1111.101 where: short stacking energy: -469.907 Base-Backbone interact. energy: -2.181 local terms energy: -516.718457 where: bonds (distance) C4'-P energy: -88.666 bonds (distance) P-C4' energy: -105.371 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -60.149 tors. eta vs tors. theta energy: -138.579 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1453.635547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.635547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.518179 (E_RNA) where: Base-Base interactions energy: -1000.954 where: short stacking energy: -410.364 Base-Backbone interact. energy: 0.780 local terms energy: -458.343449 where: bonds (distance) C4'-P energy: -77.482 bonds (distance) P-C4' energy: -101.750 flat angles C4'-P-C4' energy: -97.209 flat angles P-C4'-P energy: -60.417 tors. eta vs tors. theta energy: -121.485 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: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2214.001530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.001530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.987348 (E_RNA) where: Base-Base interactions energy: -1503.757 where: short stacking energy: -635.563 Base-Backbone interact. energy: -1.261 local terms energy: -710.969336 where: bonds (distance) C4'-P energy: -122.771 bonds (distance) P-C4' energy: -121.649 flat angles C4'-P-C4' energy: -147.799 flat angles P-C4'-P energy: -102.424 tors. eta vs tors. theta energy: -216.326 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2116.881984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.881984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.592297 (E_RNA) where: Base-Base interactions energy: -1449.520 where: short stacking energy: -590.143 Base-Backbone interact. energy: -2.440 local terms energy: -668.632608 where: bonds (distance) C4'-P energy: -106.473 bonds (distance) P-C4' energy: -127.588 flat angles C4'-P-C4' energy: -141.714 flat angles P-C4'-P energy: -103.598 tors. eta vs tors. theta energy: -189.259 Dist. restrs. and SS energy: 3.710 (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: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2071.908787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.908787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.245328 (E_RNA) where: Base-Base interactions energy: -1456.234 where: short stacking energy: -588.978 Base-Backbone interact. energy: -3.098 local terms energy: -615.913101 where: bonds (distance) C4'-P energy: -117.026 bonds (distance) P-C4' energy: -101.212 flat angles C4'-P-C4' energy: -134.366 flat angles P-C4'-P energy: -87.416 tors. eta vs tors. theta energy: -175.894 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2021.518857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.518857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.666214 (E_RNA) where: Base-Base interactions energy: -1394.189 where: short stacking energy: -562.796 Base-Backbone interact. energy: -2.814 local terms energy: -629.663300 where: bonds (distance) C4'-P energy: -118.811 bonds (distance) P-C4' energy: -111.653 flat angles C4'-P-C4' energy: -126.199 flat angles P-C4'-P energy: -100.528 tors. eta vs tors. theta energy: -172.473 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: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1868.559114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.559114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.354195 (E_RNA) where: Base-Base interactions energy: -1270.527 where: short stacking energy: -521.806 Base-Backbone interact. energy: -0.629 local terms energy: -599.198613 where: bonds (distance) C4'-P energy: -99.983 bonds (distance) P-C4' energy: -122.594 flat angles C4'-P-C4' energy: -133.587 flat angles P-C4'-P energy: -79.039 tors. eta vs tors. theta energy: -163.996 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1802.262052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.262052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.606868 (E_RNA) where: Base-Base interactions energy: -1226.207 where: short stacking energy: -513.342 Base-Backbone interact. energy: -1.371 local terms energy: -582.029152 where: bonds (distance) C4'-P energy: -96.357 bonds (distance) P-C4' energy: -111.099 flat angles C4'-P-C4' energy: -113.404 flat angles P-C4'-P energy: -105.378 tors. eta vs tors. theta energy: -155.790 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1761.828730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.828730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.149788 (E_RNA) where: Base-Base interactions energy: -1198.305 where: short stacking energy: -501.236 Base-Backbone interact. energy: -1.394 local terms energy: -565.450919 where: bonds (distance) C4'-P energy: -100.452 bonds (distance) P-C4' energy: -100.577 flat angles C4'-P-C4' energy: -131.574 flat angles P-C4'-P energy: -73.991 tors. eta vs tors. theta energy: -158.857 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1685.007189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.007189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.795135 (E_RNA) where: Base-Base interactions energy: -1133.940 where: short stacking energy: -475.531 Base-Backbone interact. energy: -1.991 local terms energy: -551.863710 where: bonds (distance) C4'-P energy: -99.650 bonds (distance) P-C4' energy: -104.844 flat angles C4'-P-C4' energy: -117.322 flat angles P-C4'-P energy: -81.395 tors. eta vs tors. theta energy: -148.652 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1591.277157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.277157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.263980 (E_RNA) where: Base-Base interactions energy: -1101.228 where: short stacking energy: -467.102 Base-Backbone interact. energy: -0.215 local terms energy: -491.820999 where: bonds (distance) C4'-P energy: -101.560 bonds (distance) P-C4' energy: -80.409 flat angles C4'-P-C4' energy: -116.910 flat angles P-C4'-P energy: -60.773 tors. eta vs tors. theta energy: -132.170 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1475.008626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.008626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.271177 (E_RNA) where: Base-Base interactions energy: -1012.407 where: short stacking energy: -409.686 Base-Backbone interact. energy: -2.284 local terms energy: -463.580664 where: bonds (distance) C4'-P energy: -100.915 bonds (distance) P-C4' energy: -80.608 flat angles C4'-P-C4' energy: -103.517 flat angles P-C4'-P energy: -59.463 tors. eta vs tors. theta energy: -119.078 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2214.343544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.806087 (E_RNA) where: Base-Base interactions energy: -1510.991 where: short stacking energy: -645.277 Base-Backbone interact. energy: -1.338 local terms energy: -704.477404 where: bonds (distance) C4'-P energy: -120.663 bonds (distance) P-C4' energy: -128.863 flat angles C4'-P-C4' energy: -144.396 flat angles P-C4'-P energy: -95.873 tors. eta vs tors. theta energy: -214.683 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2114.733969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.733969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.732166 (E_RNA) where: Base-Base interactions energy: -1472.186 where: short stacking energy: -587.636 Base-Backbone interact. energy: -1.155 local terms energy: -644.391522 where: bonds (distance) C4'-P energy: -122.074 bonds (distance) P-C4' energy: -108.925 flat angles C4'-P-C4' energy: -135.592 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -188.619 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2062.952702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.952702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.078127 (E_RNA) where: Base-Base interactions energy: -1427.211 where: short stacking energy: -591.403 Base-Backbone interact. energy: 10.291 local terms energy: -648.158190 where: bonds (distance) C4'-P energy: -123.689 bonds (distance) P-C4' energy: -119.541 flat angles C4'-P-C4' energy: -137.717 flat angles P-C4'-P energy: -86.525 tors. eta vs tors. theta energy: -180.686 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2001.549437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.549437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.460957 (E_RNA) where: Base-Base interactions energy: -1383.190 where: short stacking energy: -551.463 Base-Backbone interact. energy: -3.725 local terms energy: -617.545860 where: bonds (distance) C4'-P energy: -118.162 bonds (distance) P-C4' energy: -113.903 flat angles C4'-P-C4' energy: -125.719 flat angles P-C4'-P energy: -86.503 tors. eta vs tors. theta energy: -173.258 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: 134 Temperature: 1.100000 Total energy: -1860.691042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.691042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.644846 (E_RNA) where: Base-Base interactions energy: -1303.850 where: short stacking energy: -561.266 Base-Backbone interact. energy: -3.287 local terms energy: -559.507006 where: bonds (distance) C4'-P energy: -92.878 bonds (distance) P-C4' energy: -101.254 flat angles C4'-P-C4' energy: -128.562 flat angles P-C4'-P energy: -65.588 tors. eta vs tors. theta energy: -171.226 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1852.298148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.298148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.205969 (E_RNA) where: Base-Base interactions energy: -1251.007 where: short stacking energy: -532.658 Base-Backbone interact. energy: -1.864 local terms energy: -602.334751 where: bonds (distance) C4'-P energy: -103.525 bonds (distance) P-C4' energy: -112.948 flat angles C4'-P-C4' energy: -127.013 flat angles P-C4'-P energy: -82.623 tors. eta vs tors. theta energy: -176.225 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1735.357338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.357338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.701698 (E_RNA) where: Base-Base interactions energy: -1176.776 where: short stacking energy: -496.648 Base-Backbone interact. energy: -2.505 local terms energy: -560.421373 where: bonds (distance) C4'-P energy: -102.495 bonds (distance) P-C4' energy: -99.440 flat angles C4'-P-C4' energy: -124.622 flat angles P-C4'-P energy: -82.430 tors. eta vs tors. theta energy: -151.435 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1688.449876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.449876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.572307 (E_RNA) where: Base-Base interactions energy: -1152.846 where: short stacking energy: -483.163 Base-Backbone interact. energy: 0.570 local terms energy: -539.296206 where: bonds (distance) C4'-P energy: -108.302 bonds (distance) P-C4' energy: -93.054 flat angles C4'-P-C4' energy: -128.341 flat angles P-C4'-P energy: -72.734 tors. eta vs tors. theta energy: -136.865 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1566.238524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.238524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.680532 (E_RNA) where: Base-Base interactions energy: -1077.834 where: short stacking energy: -472.693 Base-Backbone interact. energy: -1.419 local terms energy: -494.427467 where: bonds (distance) C4'-P energy: -96.187 bonds (distance) P-C4' energy: -83.993 flat angles C4'-P-C4' energy: -112.870 flat angles P-C4'-P energy: -74.025 tors. eta vs tors. theta energy: -127.353 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1499.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.493897 (E_RNA) where: Base-Base interactions energy: -1037.160 where: short stacking energy: -430.343 Base-Backbone interact. energy: 1.608 local terms energy: -468.941517 where: bonds (distance) C4'-P energy: -83.966 bonds (distance) P-C4' energy: -97.700 flat angles C4'-P-C4' energy: -103.418 flat angles P-C4'-P energy: -64.972 tors. eta vs tors. theta energy: -118.887 Dist. restrs. and SS energy: 5.051 (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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2206.952752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.952752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.034187 (E_RNA) where: Base-Base interactions energy: -1502.326 where: short stacking energy: -655.041 Base-Backbone interact. energy: 0.401 local terms energy: -707.109418 where: bonds (distance) C4'-P energy: -122.413 bonds (distance) P-C4' energy: -129.258 flat angles C4'-P-C4' energy: -145.283 flat angles P-C4'-P energy: -93.619 tors. eta vs tors. theta energy: -216.537 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2140.313543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.313543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.733541 (E_RNA) where: Base-Base interactions energy: -1474.134 where: short stacking energy: -620.158 Base-Backbone interact. energy: -3.084 local terms energy: -667.515707 where: bonds (distance) C4'-P energy: -128.219 bonds (distance) P-C4' energy: -117.877 flat angles C4'-P-C4' energy: -140.382 flat angles P-C4'-P energy: -93.462 tors. eta vs tors. theta energy: -187.575 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2070.325023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.325023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.492900 (E_RNA) where: Base-Base interactions energy: -1447.860 where: short stacking energy: -593.221 Base-Backbone interact. energy: 2.207 local terms energy: -629.839868 where: bonds (distance) C4'-P energy: -104.335 bonds (distance) P-C4' energy: -118.253 flat angles C4'-P-C4' energy: -140.498 flat angles P-C4'-P energy: -87.594 tors. eta vs tors. theta energy: -179.161 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2018.796928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.796928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.885936 (E_RNA) where: Base-Base interactions energy: -1361.719 where: short stacking energy: -566.601 Base-Backbone interact. energy: -3.661 local terms energy: -657.505527 where: bonds (distance) C4'-P energy: -128.952 bonds (distance) P-C4' energy: -119.697 flat angles C4'-P-C4' energy: -135.090 flat angles P-C4'-P energy: -98.657 tors. eta vs tors. theta energy: -175.109 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: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1854.960792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.960792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.509028 (E_RNA) where: Base-Base interactions energy: -1267.988 where: short stacking energy: -515.549 Base-Backbone interact. energy: 5.225 local terms energy: -595.746427 where: bonds (distance) C4'-P energy: -109.113 bonds (distance) P-C4' energy: -107.211 flat angles C4'-P-C4' energy: -126.991 flat angles P-C4'-P energy: -76.206 tors. eta vs tors. theta energy: -176.226 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1882.145178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.764257 (E_RNA) where: Base-Base interactions energy: -1282.333 where: short stacking energy: -521.293 Base-Backbone interact. energy: -1.966 local terms energy: -600.465380 where: bonds (distance) C4'-P energy: -94.307 bonds (distance) P-C4' energy: -117.554 flat angles C4'-P-C4' energy: -137.629 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -173.634 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1714.193426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.193426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.960933 (E_RNA) where: Base-Base interactions energy: -1176.055 where: short stacking energy: -479.775 Base-Backbone interact. energy: -0.040 local terms energy: -544.865453 where: bonds (distance) C4'-P energy: -99.338 bonds (distance) P-C4' energy: -113.061 flat angles C4'-P-C4' energy: -112.957 flat angles P-C4'-P energy: -79.719 tors. eta vs tors. theta energy: -139.790 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: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1675.021322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.021322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.079103 (E_RNA) where: Base-Base interactions energy: -1125.336 where: short stacking energy: -466.014 Base-Backbone interact. energy: -2.249 local terms energy: -550.493895 where: bonds (distance) C4'-P energy: -100.576 bonds (distance) P-C4' energy: -112.520 flat angles C4'-P-C4' energy: -112.021 flat angles P-C4'-P energy: -71.241 tors. eta vs tors. theta energy: -154.135 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: 135 Temperature: 1.300000 Total energy: -1581.767072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.767072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.025299 (E_RNA) where: Base-Base interactions energy: -1085.041 where: short stacking energy: -451.948 Base-Backbone interact. energy: -2.982 local terms energy: -503.002308 where: bonds (distance) C4'-P energy: -107.848 bonds (distance) P-C4' energy: -87.601 flat angles C4'-P-C4' energy: -104.477 flat angles P-C4'-P energy: -75.636 tors. eta vs tors. theta energy: -127.440 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1510.708296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.708296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.415847 (E_RNA) where: Base-Base interactions energy: -1013.946 where: short stacking energy: -426.322 Base-Backbone interact. energy: 0.321 local terms energy: -519.790610 where: bonds (distance) C4'-P energy: -107.516 bonds (distance) P-C4' energy: -110.913 flat angles C4'-P-C4' energy: -105.701 flat angles P-C4'-P energy: -66.166 tors. eta vs tors. theta energy: -129.495 Dist. restrs. and SS energy: 22.708 (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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2174.961086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.961086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.511129 (E_RNA) where: Base-Base interactions energy: -1485.288 where: short stacking energy: -632.221 Base-Backbone interact. energy: -2.283 local terms energy: -690.939785 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -123.524 flat angles C4'-P-C4' energy: -139.871 flat angles P-C4'-P energy: -96.717 tors. eta vs tors. theta energy: -193.587 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: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2141.263151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.263151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.418122 (E_RNA) where: Base-Base interactions energy: -1463.498 where: short stacking energy: -616.487 Base-Backbone interact. energy: -2.055 local terms energy: -677.865285 where: bonds (distance) C4'-P energy: -116.013 bonds (distance) P-C4' energy: -127.382 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -97.943 tors. eta vs tors. theta energy: -198.934 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2097.511667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.511667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.003309 (E_RNA) where: Base-Base interactions energy: -1453.359 where: short stacking energy: -607.309 Base-Backbone interact. energy: -0.058 local terms energy: -648.586608 where: bonds (distance) C4'-P energy: -119.732 bonds (distance) P-C4' energy: -107.059 flat angles C4'-P-C4' energy: -135.575 flat angles P-C4'-P energy: -103.469 tors. eta vs tors. theta energy: -182.752 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1989.662316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.662316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.898762 (E_RNA) where: Base-Base interactions energy: -1364.585 where: short stacking energy: -543.666 Base-Backbone interact. energy: -3.099 local terms energy: -624.214668 where: bonds (distance) C4'-P energy: -118.315 bonds (distance) P-C4' energy: -105.206 flat angles C4'-P-C4' energy: -128.873 flat angles P-C4'-P energy: -101.162 tors. eta vs tors. theta energy: -170.659 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1901.941012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.941012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.174273 (E_RNA) where: Base-Base interactions energy: -1293.636 where: short stacking energy: -546.390 Base-Backbone interact. energy: 0.357 local terms energy: -613.895772 where: bonds (distance) C4'-P energy: -101.813 bonds (distance) P-C4' energy: -121.181 flat angles C4'-P-C4' energy: -133.642 flat angles P-C4'-P energy: -84.730 tors. eta vs tors. theta energy: -172.530 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1894.160190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.160190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.536998 (E_RNA) where: Base-Base interactions energy: -1318.365 where: short stacking energy: -550.348 Base-Backbone interact. energy: -0.277 local terms energy: -581.894979 where: bonds (distance) C4'-P energy: -107.513 bonds (distance) P-C4' energy: -110.192 flat angles C4'-P-C4' energy: -117.894 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -180.977 Dist. restrs. and SS energy: 6.377 (S_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: 136 Temperature: 1.200000 Total energy: -1753.115327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.115327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.753815 (E_RNA) where: Base-Base interactions energy: -1211.230 where: short stacking energy: -497.474 Base-Backbone interact. energy: -0.623 local terms energy: -544.900972 where: bonds (distance) C4'-P energy: -102.622 bonds (distance) P-C4' energy: -92.608 flat angles C4'-P-C4' energy: -133.450 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -147.773 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1655.913535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.913535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.542162 (E_RNA) where: Base-Base interactions energy: -1120.270 where: short stacking energy: -451.853 Base-Backbone interact. energy: -0.794 local terms energy: -540.477343 where: bonds (distance) C4'-P energy: -92.476 bonds (distance) P-C4' energy: -113.733 flat angles C4'-P-C4' energy: -122.115 flat angles P-C4'-P energy: -70.784 tors. eta vs tors. theta energy: -141.369 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1632.338689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.338689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.929377 (E_RNA) where: Base-Base interactions energy: -1131.179 where: short stacking energy: -453.386 Base-Backbone interact. energy: -0.864 local terms energy: -502.886571 where: bonds (distance) C4'-P energy: -88.993 bonds (distance) P-C4' energy: -109.325 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -66.143 tors. eta vs tors. theta energy: -134.466 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: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1530.766198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.766198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.044804 (E_RNA) where: Base-Base interactions energy: -1069.199 where: short stacking energy: -439.659 Base-Backbone interact. energy: -2.638 local terms energy: -463.208138 where: bonds (distance) C4'-P energy: -82.927 bonds (distance) P-C4' energy: -95.554 flat angles C4'-P-C4' energy: -100.634 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -134.504 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2182.523884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.523884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.719573 (E_RNA) where: Base-Base interactions energy: -1500.186 where: short stacking energy: -605.217 Base-Backbone interact. energy: -1.056 local terms energy: -685.478217 where: bonds (distance) C4'-P energy: -119.272 bonds (distance) P-C4' energy: -136.441 flat angles C4'-P-C4' energy: -141.753 flat angles P-C4'-P energy: -98.756 tors. eta vs tors. theta energy: -189.256 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: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2138.820051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.820051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.789325 (E_RNA) where: Base-Base interactions energy: -1475.449 where: short stacking energy: -617.326 Base-Backbone interact. energy: -4.426 local terms energy: -660.914605 where: bonds (distance) C4'-P energy: -118.735 bonds (distance) P-C4' energy: -120.168 flat angles C4'-P-C4' energy: -130.167 flat angles P-C4'-P energy: -93.959 tors. eta vs tors. theta energy: -197.885 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: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2071.372000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.372000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.722706 (E_RNA) where: Base-Base interactions energy: -1450.875 where: short stacking energy: -576.443 Base-Backbone interact. energy: -0.486 local terms energy: -624.361307 where: bonds (distance) C4'-P energy: -112.077 bonds (distance) P-C4' energy: -117.059 flat angles C4'-P-C4' energy: -128.261 flat angles P-C4'-P energy: -90.781 tors. eta vs tors. theta energy: -176.184 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1986.372447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.372447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.877949 (E_RNA) where: Base-Base interactions energy: -1374.243 where: short stacking energy: -590.289 Base-Backbone interact. energy: -1.929 local terms energy: -612.705848 where: bonds (distance) C4'-P energy: -105.128 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -120.720 flat angles P-C4'-P energy: -88.531 tors. eta vs tors. theta energy: -191.596 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: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1847.314476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.314476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.697797 (E_RNA) where: Base-Base interactions energy: -1251.681 where: short stacking energy: -515.178 Base-Backbone interact. energy: -3.170 local terms energy: -595.846853 where: bonds (distance) C4'-P energy: -98.475 bonds (distance) P-C4' energy: -108.253 flat angles C4'-P-C4' energy: -133.152 flat angles P-C4'-P energy: -95.808 tors. eta vs tors. theta energy: -160.158 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1951.317083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.317083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.731188 (E_RNA) where: Base-Base interactions energy: -1358.944 where: short stacking energy: -578.078 Base-Backbone interact. energy: 5.861 local terms energy: -601.648929 where: bonds (distance) C4'-P energy: -103.046 bonds (distance) P-C4' energy: -108.238 flat angles C4'-P-C4' energy: -132.120 flat angles P-C4'-P energy: -76.673 tors. eta vs tors. theta energy: -181.573 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: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1691.426459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.426459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.926427 (E_RNA) where: Base-Base interactions energy: -1153.912 where: short stacking energy: -512.315 Base-Backbone interact. energy: -2.598 local terms energy: -538.416370 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -93.121 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -70.458 tors. eta vs tors. theta energy: -155.778 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1689.449132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.449132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.999406 (E_RNA) where: Base-Base interactions energy: -1152.347 where: short stacking energy: -496.098 Base-Backbone interact. energy: -2.036 local terms energy: -542.616566 where: bonds (distance) C4'-P energy: -102.442 bonds (distance) P-C4' energy: -102.090 flat angles C4'-P-C4' energy: -113.477 flat angles P-C4'-P energy: -75.112 tors. eta vs tors. theta energy: -149.496 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1596.848918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.848918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.821945 (E_RNA) where: Base-Base interactions energy: -1065.216 where: short stacking energy: -446.415 Base-Backbone interact. energy: -2.330 local terms energy: -535.275973 where: bonds (distance) C4'-P energy: -101.979 bonds (distance) P-C4' energy: -101.146 flat angles C4'-P-C4' energy: -126.790 flat angles P-C4'-P energy: -77.874 tors. eta vs tors. theta energy: -127.486 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1553.743784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.743784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.280947 (E_RNA) where: Base-Base interactions energy: -1050.230 where: short stacking energy: -464.330 Base-Backbone interact. energy: -0.280 local terms energy: -511.771182 where: bonds (distance) C4'-P energy: -93.764 bonds (distance) P-C4' energy: -98.042 flat angles C4'-P-C4' energy: -112.928 flat angles P-C4'-P energy: -70.818 tors. eta vs tors. theta energy: -136.219 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2206.775876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.775876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.345956 (E_RNA) where: Base-Base interactions energy: -1515.910 where: short stacking energy: -641.238 Base-Backbone interact. energy: -1.528 local terms energy: -690.907391 where: bonds (distance) C4'-P energy: -121.166 bonds (distance) P-C4' energy: -119.305 flat angles C4'-P-C4' energy: -141.128 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -206.082 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2130.919481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.919481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.462437 (E_RNA) where: Base-Base interactions energy: -1496.760 where: short stacking energy: -613.033 Base-Backbone interact. energy: -4.232 local terms energy: -633.470326 where: bonds (distance) C4'-P energy: -113.585 bonds (distance) P-C4' energy: -114.476 flat angles C4'-P-C4' energy: -126.787 flat angles P-C4'-P energy: -84.845 tors. eta vs tors. theta energy: -193.777 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2064.100808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.100808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.143370 (E_RNA) where: Base-Base interactions energy: -1427.824 where: short stacking energy: -570.716 Base-Backbone interact. energy: -2.798 local terms energy: -635.521468 where: bonds (distance) C4'-P energy: -115.156 bonds (distance) P-C4' energy: -122.978 flat angles C4'-P-C4' energy: -128.503 flat angles P-C4'-P energy: -84.503 tors. eta vs tors. theta energy: -184.380 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: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1980.168043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.168043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.075860 (E_RNA) where: Base-Base interactions energy: -1375.888 where: short stacking energy: -571.518 Base-Backbone interact. energy: -3.214 local terms energy: -603.974006 where: bonds (distance) C4'-P energy: -101.440 bonds (distance) P-C4' energy: -120.741 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -80.831 tors. eta vs tors. theta energy: -178.016 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: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1966.384822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.384822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.508834 (E_RNA) where: Base-Base interactions energy: -1371.710 where: short stacking energy: -561.450 Base-Backbone interact. energy: -0.389 local terms energy: -597.409658 where: bonds (distance) C4'-P energy: -107.943 bonds (distance) P-C4' energy: -107.702 flat angles C4'-P-C4' energy: -125.252 flat angles P-C4'-P energy: -79.279 tors. eta vs tors. theta energy: -177.234 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1826.159224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.159224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.178542 (E_RNA) where: Base-Base interactions energy: -1242.320 where: short stacking energy: -524.513 Base-Backbone interact. energy: -2.533 local terms energy: -586.325496 where: bonds (distance) C4'-P energy: -118.852 bonds (distance) P-C4' energy: -107.641 flat angles C4'-P-C4' energy: -132.004 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -153.114 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1802.001067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.001067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.096170 (E_RNA) where: Base-Base interactions energy: -1237.798 where: short stacking energy: -525.822 Base-Backbone interact. energy: -1.529 local terms energy: -567.769510 where: bonds (distance) C4'-P energy: -116.256 bonds (distance) P-C4' energy: -105.798 flat angles C4'-P-C4' energy: -119.550 flat angles P-C4'-P energy: -70.127 tors. eta vs tors. theta energy: -156.038 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1652.741689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.741689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.615034 (E_RNA) where: Base-Base interactions energy: -1146.057 where: short stacking energy: -464.530 Base-Backbone interact. energy: -4.683 local terms energy: -504.874885 where: bonds (distance) C4'-P energy: -75.085 bonds (distance) P-C4' energy: -97.109 flat angles C4'-P-C4' energy: -111.293 flat angles P-C4'-P energy: -73.157 tors. eta vs tors. theta energy: -148.231 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1604.302353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.302353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.633508 (E_RNA) where: Base-Base interactions energy: -1106.209 where: short stacking energy: -460.653 Base-Backbone interact. energy: -2.184 local terms energy: -500.240419 where: bonds (distance) C4'-P energy: -101.386 bonds (distance) P-C4' energy: -82.517 flat angles C4'-P-C4' energy: -111.195 flat angles P-C4'-P energy: -70.424 tors. eta vs tors. theta energy: -134.719 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1545.811321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.811321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.278750 (E_RNA) where: Base-Base interactions energy: -1060.703 where: short stacking energy: -444.014 Base-Backbone interact. energy: -3.435 local terms energy: -486.141162 where: bonds (distance) C4'-P energy: -88.865 bonds (distance) P-C4' energy: -83.102 flat angles C4'-P-C4' energy: -117.031 flat angles P-C4'-P energy: -76.753 tors. eta vs tors. theta energy: -120.390 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: 1, replica: 8 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2204.096053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.096053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.784504 (E_RNA) where: Base-Base interactions energy: -1529.318 where: short stacking energy: -624.443 Base-Backbone interact. energy: -3.124 local terms energy: -675.343297 where: bonds (distance) C4'-P energy: -116.668 bonds (distance) P-C4' energy: -127.640 flat angles C4'-P-C4' energy: -146.055 flat angles P-C4'-P energy: -93.781 tors. eta vs tors. theta energy: -191.199 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2140.315093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.315093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.218128 (E_RNA) where: Base-Base interactions energy: -1467.258 where: short stacking energy: -624.009 Base-Backbone interact. energy: -0.777 local terms energy: -675.183131 where: bonds (distance) C4'-P energy: -118.526 bonds (distance) P-C4' energy: -119.304 flat angles C4'-P-C4' energy: -142.207 flat angles P-C4'-P energy: -86.265 tors. eta vs tors. theta energy: -208.882 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2062.286954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.286954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.275694 (E_RNA) where: Base-Base interactions energy: -1434.331 where: short stacking energy: -577.231 Base-Backbone interact. energy: -2.691 local terms energy: -631.253315 where: bonds (distance) C4'-P energy: -112.961 bonds (distance) P-C4' energy: -132.048 flat angles C4'-P-C4' energy: -135.727 flat angles P-C4'-P energy: -80.278 tors. eta vs tors. theta energy: -170.240 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2008.366777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.366777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.186851 (E_RNA) where: Base-Base interactions energy: -1358.162 where: short stacking energy: -555.636 Base-Backbone interact. energy: -3.313 local terms energy: -649.712089 where: bonds (distance) C4'-P energy: -110.908 bonds (distance) P-C4' energy: -131.928 flat angles C4'-P-C4' energy: -128.594 flat angles P-C4'-P energy: -100.608 tors. eta vs tors. theta energy: -177.674 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1941.156626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.156626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.403354 (E_RNA) where: Base-Base interactions energy: -1333.518 where: short stacking energy: -554.012 Base-Backbone interact. energy: -1.896 local terms energy: -607.988866 where: bonds (distance) C4'-P energy: -98.252 bonds (distance) P-C4' energy: -101.739 flat angles C4'-P-C4' energy: -139.885 flat angles P-C4'-P energy: -91.129 tors. eta vs tors. theta energy: -176.984 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1837.383187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.383187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.177140 (E_RNA) where: Base-Base interactions energy: -1259.239 where: short stacking energy: -523.038 Base-Backbone interact. energy: 2.974 local terms energy: -584.912373 where: bonds (distance) C4'-P energy: -111.392 bonds (distance) P-C4' energy: -105.825 flat angles C4'-P-C4' energy: -128.507 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -166.548 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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1771.465912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.465912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.703514 (E_RNA) where: Base-Base interactions energy: -1217.155 where: short stacking energy: -495.745 Base-Backbone interact. energy: 2.429 local terms energy: -563.977668 where: bonds (distance) C4'-P energy: -112.194 bonds (distance) P-C4' energy: -112.368 flat angles C4'-P-C4' energy: -115.910 flat angles P-C4'-P energy: -69.081 tors. eta vs tors. theta energy: -154.425 Dist. restrs. and SS energy: 7.238 (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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1695.801369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.801369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.267504 (E_RNA) where: Base-Base interactions energy: -1172.246 where: short stacking energy: -481.106 Base-Backbone interact. energy: -3.714 local terms energy: -521.307411 where: bonds (distance) C4'-P energy: -103.020 bonds (distance) P-C4' energy: -85.013 flat angles C4'-P-C4' energy: -116.461 flat angles P-C4'-P energy: -73.460 tors. eta vs tors. theta energy: -143.354 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1582.929974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.929974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.206599 (E_RNA) where: Base-Base interactions energy: -1089.065 where: short stacking energy: -434.592 Base-Backbone interact. energy: 0.019 local terms energy: -496.160221 where: bonds (distance) C4'-P energy: -81.667 bonds (distance) P-C4' energy: -101.366 flat angles C4'-P-C4' energy: -111.547 flat angles P-C4'-P energy: -86.882 tors. eta vs tors. theta energy: -114.698 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1535.061469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.061469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.682361 (E_RNA) where: Base-Base interactions energy: -1050.779 where: short stacking energy: -415.118 Base-Backbone interact. energy: 0.562 local terms energy: -492.465126 where: bonds (distance) C4'-P energy: -92.615 bonds (distance) P-C4' energy: -97.144 flat angles C4'-P-C4' energy: -96.205 flat angles P-C4'-P energy: -79.012 tors. eta vs tors. theta energy: -127.490 Dist. restrs. and SS energy: 7.621 (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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2218.610552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.610552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.914017 (E_RNA) where: Base-Base interactions energy: -1541.630 where: short stacking energy: -650.897 Base-Backbone interact. energy: -1.231 local terms energy: -678.053145 where: bonds (distance) C4'-P energy: -129.974 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -129.074 flat angles P-C4'-P energy: -100.567 tors. eta vs tors. theta energy: -198.927 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2160.856729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.856729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.611749 (E_RNA) where: Base-Base interactions energy: -1461.130 where: short stacking energy: -591.757 Base-Backbone interact. energy: -2.319 local terms energy: -700.162249 where: bonds (distance) C4'-P energy: -134.937 bonds (distance) P-C4' energy: -120.838 flat angles C4'-P-C4' energy: -149.898 flat angles P-C4'-P energy: -101.679 tors. eta vs tors. theta energy: -192.811 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2079.550345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.550345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.697636 (E_RNA) where: Base-Base interactions energy: -1439.151 where: short stacking energy: -586.417 Base-Backbone interact. energy: -3.207 local terms energy: -640.339539 where: bonds (distance) C4'-P energy: -112.178 bonds (distance) P-C4' energy: -112.793 flat angles C4'-P-C4' energy: -139.337 flat angles P-C4'-P energy: -101.629 tors. eta vs tors. theta energy: -174.402 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2016.705901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.705901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.950664 (E_RNA) where: Base-Base interactions energy: -1394.495 where: short stacking energy: -572.821 Base-Backbone interact. energy: 0.852 local terms energy: -626.307930 where: bonds (distance) C4'-P energy: -112.351 bonds (distance) P-C4' energy: -108.456 flat angles C4'-P-C4' energy: -129.687 flat angles P-C4'-P energy: -90.604 tors. eta vs tors. theta energy: -185.210 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1916.729179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.729179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.607756 (E_RNA) where: Base-Base interactions energy: -1324.014 where: short stacking energy: -583.377 Base-Backbone interact. energy: -2.758 local terms energy: -595.835383 where: bonds (distance) C4'-P energy: -104.005 bonds (distance) P-C4' energy: -104.238 flat angles C4'-P-C4' energy: -121.965 flat angles P-C4'-P energy: -88.699 tors. eta vs tors. theta energy: -176.928 Dist. restrs. and SS energy: 5.879 (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: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1786.165987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.165987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.897600 (E_RNA) where: Base-Base interactions energy: -1218.613 where: short stacking energy: -518.253 Base-Backbone interact. energy: -1.109 local terms energy: -570.175507 where: bonds (distance) C4'-P energy: -110.150 bonds (distance) P-C4' energy: -100.987 flat angles C4'-P-C4' energy: -121.655 flat angles P-C4'-P energy: -81.139 tors. eta vs tors. theta energy: -156.245 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1718.746940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.746940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.890289 (E_RNA) where: Base-Base interactions energy: -1166.779 where: short stacking energy: -479.540 Base-Backbone interact. energy: -1.417 local terms energy: -554.693807 where: bonds (distance) C4'-P energy: -116.189 bonds (distance) P-C4' energy: -106.186 flat angles C4'-P-C4' energy: -114.434 flat angles P-C4'-P energy: -82.904 tors. eta vs tors. theta energy: -134.980 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: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1706.009892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.009892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.939528 (E_RNA) where: Base-Base interactions energy: -1146.898 where: short stacking energy: -480.150 Base-Backbone interact. energy: 3.404 local terms energy: -566.445370 where: bonds (distance) C4'-P energy: -95.227 bonds (distance) P-C4' energy: -120.356 flat angles C4'-P-C4' energy: -124.894 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -154.642 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1592.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.687823 (E_RNA) where: Base-Base interactions energy: -1094.551 where: short stacking energy: -450.735 Base-Backbone interact. energy: -0.353 local terms energy: -503.783983 where: bonds (distance) C4'-P energy: -94.890 bonds (distance) P-C4' energy: -109.523 flat angles C4'-P-C4' energy: -97.949 flat angles P-C4'-P energy: -72.911 tors. eta vs tors. theta energy: -128.510 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1491.728392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.728392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.622353 (E_RNA) where: Base-Base interactions energy: -1021.608 where: short stacking energy: -409.997 Base-Backbone interact. energy: -2.431 local terms energy: -475.583894 where: bonds (distance) C4'-P energy: -107.669 bonds (distance) P-C4' energy: -80.656 flat angles C4'-P-C4' energy: -105.502 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -113.218 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2211.016578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.016578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.396565 (E_RNA) where: Base-Base interactions energy: -1508.517 where: short stacking energy: -648.955 Base-Backbone interact. energy: -2.314 local terms energy: -703.565389 where: bonds (distance) C4'-P energy: -132.407 bonds (distance) P-C4' energy: -123.068 flat angles C4'-P-C4' energy: -140.837 flat angles P-C4'-P energy: -104.195 tors. eta vs tors. theta energy: -203.059 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2134.459827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.459827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.027533 (E_RNA) where: Base-Base interactions energy: -1461.341 where: short stacking energy: -597.403 Base-Backbone interact. energy: -1.599 local terms energy: -674.087358 where: bonds (distance) C4'-P energy: -113.084 bonds (distance) P-C4' energy: -130.442 flat angles C4'-P-C4' energy: -145.401 flat angles P-C4'-P energy: -90.156 tors. eta vs tors. theta energy: -195.005 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2083.856825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.856825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.099231 (E_RNA) where: Base-Base interactions energy: -1462.518 where: short stacking energy: -562.314 Base-Backbone interact. energy: 2.256 local terms energy: -625.836880 where: bonds (distance) C4'-P energy: -110.255 bonds (distance) P-C4' energy: -118.074 flat angles C4'-P-C4' energy: -127.655 flat angles P-C4'-P energy: -95.839 tors. eta vs tors. theta energy: -174.014 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: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2023.731933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.731933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.734403 (E_RNA) where: Base-Base interactions energy: -1409.594 where: short stacking energy: -584.912 Base-Backbone interact. energy: 0.019 local terms energy: -618.159674 where: bonds (distance) C4'-P energy: -113.901 bonds (distance) P-C4' energy: -110.015 flat angles C4'-P-C4' energy: -135.205 flat angles P-C4'-P energy: -76.774 tors. eta vs tors. theta energy: -182.265 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1910.770601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.770601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.476050 (E_RNA) where: Base-Base interactions energy: -1310.745 where: short stacking energy: -562.106 Base-Backbone interact. energy: -2.096 local terms energy: -601.634746 where: bonds (distance) C4'-P energy: -108.779 bonds (distance) P-C4' energy: -109.864 flat angles C4'-P-C4' energy: -125.442 flat angles P-C4'-P energy: -82.158 tors. eta vs tors. theta energy: -175.391 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1817.379053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.379053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.243517 (E_RNA) where: Base-Base interactions energy: -1237.938 where: short stacking energy: -514.736 Base-Backbone interact. energy: -2.634 local terms energy: -580.671432 where: bonds (distance) C4'-P energy: -106.449 bonds (distance) P-C4' energy: -101.501 flat angles C4'-P-C4' energy: -128.142 flat angles P-C4'-P energy: -86.308 tors. eta vs tors. theta energy: -158.272 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1711.221342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.221342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.923788 (E_RNA) where: Base-Base interactions energy: -1198.523 where: short stacking energy: -514.289 Base-Backbone interact. energy: -4.664 local terms energy: -513.736284 where: bonds (distance) C4'-P energy: -85.903 bonds (distance) P-C4' energy: -97.605 flat angles C4'-P-C4' energy: -113.706 flat angles P-C4'-P energy: -69.419 tors. eta vs tors. theta energy: -147.103 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1670.633394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.633394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.742793 (E_RNA) where: Base-Base interactions energy: -1144.111 where: short stacking energy: -472.389 Base-Backbone interact. energy: -2.842 local terms energy: -530.789530 where: bonds (distance) C4'-P energy: -97.781 bonds (distance) P-C4' energy: -99.563 flat angles C4'-P-C4' energy: -113.637 flat angles P-C4'-P energy: -64.664 tors. eta vs tors. theta energy: -155.144 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1638.098986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.098986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.449970 (E_RNA) where: Base-Base interactions energy: -1101.804 where: short stacking energy: -459.264 Base-Backbone interact. energy: -2.184 local terms energy: -536.461879 where: bonds (distance) C4'-P energy: -108.033 bonds (distance) P-C4' energy: -109.199 flat angles C4'-P-C4' energy: -109.654 flat angles P-C4'-P energy: -79.557 tors. eta vs tors. theta energy: -130.018 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1473.475471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.475471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.533627 (E_RNA) where: Base-Base interactions energy: -1005.620 where: short stacking energy: -387.742 Base-Backbone interact. energy: -2.922 local terms energy: -473.991256 where: bonds (distance) C4'-P energy: -91.391 bonds (distance) P-C4' energy: -89.711 flat angles C4'-P-C4' energy: -110.692 flat angles P-C4'-P energy: -66.291 tors. eta vs tors. theta energy: -115.905 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2222.218805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.218805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.197896 (E_RNA) where: Base-Base interactions energy: -1521.673 where: short stacking energy: -640.483 Base-Backbone interact. energy: -3.662 local terms energy: -699.862573 where: bonds (distance) C4'-P energy: -135.375 bonds (distance) P-C4' energy: -124.436 flat angles C4'-P-C4' energy: -139.653 flat angles P-C4'-P energy: -102.076 tors. eta vs tors. theta energy: -198.323 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2164.995578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.995578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.782924 (E_RNA) where: Base-Base interactions energy: -1501.766 where: short stacking energy: -611.497 Base-Backbone interact. energy: -2.420 local terms energy: -663.597635 where: bonds (distance) C4'-P energy: -114.261 bonds (distance) P-C4' energy: -124.626 flat angles C4'-P-C4' energy: -138.906 flat angles P-C4'-P energy: -95.526 tors. eta vs tors. theta energy: -190.279 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2080.696975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.696975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.334426 (E_RNA) where: Base-Base interactions energy: -1461.287 where: short stacking energy: -603.508 Base-Backbone interact. energy: -3.428 local terms energy: -621.618929 where: bonds (distance) C4'-P energy: -95.309 bonds (distance) P-C4' energy: -112.794 flat angles C4'-P-C4' energy: -140.328 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -195.687 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2064.122372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.122372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.802794 (E_RNA) where: Base-Base interactions energy: -1427.839 where: short stacking energy: -589.660 Base-Backbone interact. energy: -1.979 local terms energy: -635.984186 where: bonds (distance) C4'-P energy: -105.659 bonds (distance) P-C4' energy: -118.593 flat angles C4'-P-C4' energy: -120.719 flat angles P-C4'-P energy: -95.810 tors. eta vs tors. theta energy: -195.203 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1868.539104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.539104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.097808 (E_RNA) where: Base-Base interactions energy: -1261.820 where: short stacking energy: -539.953 Base-Backbone interact. energy: -2.979 local terms energy: -606.298988 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -102.502 flat angles C4'-P-C4' energy: -128.730 flat angles P-C4'-P energy: -81.231 tors. eta vs tors. theta energy: -173.895 Dist. restrs. and SS energy: 2.559 (S_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: 142 Temperature: 1.150000 Total energy: -1857.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.585460 (E_RNA) where: Base-Base interactions energy: -1271.430 where: short stacking energy: -538.478 Base-Backbone interact. energy: -3.140 local terms energy: -588.015270 where: bonds (distance) C4'-P energy: -98.930 bonds (distance) P-C4' energy: -97.316 flat angles C4'-P-C4' energy: -126.253 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -167.562 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1732.088734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.088734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.101005 (E_RNA) where: Base-Base interactions energy: -1195.202 where: short stacking energy: -503.006 Base-Backbone interact. energy: 4.781 local terms energy: -548.680555 where: bonds (distance) C4'-P energy: -101.542 bonds (distance) P-C4' energy: -87.759 flat angles C4'-P-C4' energy: -122.660 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -149.504 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1705.036041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.036041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.935053 (E_RNA) where: Base-Base interactions energy: -1180.779 where: short stacking energy: -488.565 Base-Backbone interact. energy: -2.886 local terms energy: -526.269399 where: bonds (distance) C4'-P energy: -87.951 bonds (distance) P-C4' energy: -97.001 flat angles C4'-P-C4' energy: -116.023 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -148.818 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: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1613.946685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.946685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.851157 (E_RNA) where: Base-Base interactions energy: -1112.232 where: short stacking energy: -454.981 Base-Backbone interact. energy: -1.413 local terms energy: -504.205949 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -98.155 flat angles C4'-P-C4' energy: -119.165 flat angles P-C4'-P energy: -76.930 tors. eta vs tors. theta energy: -133.569 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1465.770633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.770633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.192100 (E_RNA) where: Base-Base interactions energy: -1011.705 where: short stacking energy: -395.940 Base-Backbone interact. energy: -0.240 local terms energy: -464.246303 where: bonds (distance) C4'-P energy: -92.942 bonds (distance) P-C4' energy: -76.152 flat angles C4'-P-C4' energy: -99.609 flat angles P-C4'-P energy: -72.934 tors. eta vs tors. theta energy: -122.610 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2231.805709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.805709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.489027 (E_RNA) where: Base-Base interactions energy: -1548.526 where: short stacking energy: -651.864 Base-Backbone interact. energy: -2.687 local terms energy: -682.275570 where: bonds (distance) C4'-P energy: -112.700 bonds (distance) P-C4' energy: -118.061 flat angles C4'-P-C4' energy: -154.356 flat angles P-C4'-P energy: -103.896 tors. eta vs tors. theta energy: -193.262 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: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2120.649741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.649741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.639059 (E_RNA) where: Base-Base interactions energy: -1449.545 where: short stacking energy: -592.853 Base-Backbone interact. energy: -4.011 local terms energy: -669.082978 where: bonds (distance) C4'-P energy: -130.524 bonds (distance) P-C4' energy: -121.518 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -94.551 tors. eta vs tors. theta energy: -183.191 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2059.552787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.552787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.380679 (E_RNA) where: Base-Base interactions energy: -1425.391 where: short stacking energy: -602.183 Base-Backbone interact. energy: -1.643 local terms energy: -635.346662 where: bonds (distance) C4'-P energy: -114.773 bonds (distance) P-C4' energy: -114.357 flat angles C4'-P-C4' energy: -142.622 flat angles P-C4'-P energy: -87.234 tors. eta vs tors. theta energy: -176.360 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1973.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.340634 (E_RNA) where: Base-Base interactions energy: -1366.311 where: short stacking energy: -582.445 Base-Backbone interact. energy: -0.988 local terms energy: -610.042094 where: bonds (distance) C4'-P energy: -120.701 bonds (distance) P-C4' energy: -103.933 flat angles C4'-P-C4' energy: -134.731 flat angles P-C4'-P energy: -71.926 tors. eta vs tors. theta energy: -178.751 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1856.763065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.763065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.264541 (E_RNA) where: Base-Base interactions energy: -1249.539 where: short stacking energy: -531.345 Base-Backbone interact. energy: 2.239 local terms energy: -611.963839 where: bonds (distance) C4'-P energy: -107.857 bonds (distance) P-C4' energy: -115.322 flat angles C4'-P-C4' energy: -127.667 flat angles P-C4'-P energy: -97.065 tors. eta vs tors. theta energy: -164.053 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1845.334296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.334296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.016331 (E_RNA) where: Base-Base interactions energy: -1286.003 where: short stacking energy: -534.824 Base-Backbone interact. energy: 1.764 local terms energy: -565.777754 where: bonds (distance) C4'-P energy: -101.609 bonds (distance) P-C4' energy: -102.492 flat angles C4'-P-C4' energy: -118.269 flat angles P-C4'-P energy: -79.172 tors. eta vs tors. theta energy: -164.236 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1791.275776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.275776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.510714 (E_RNA) where: Base-Base interactions energy: -1228.586 where: short stacking energy: -505.232 Base-Backbone interact. energy: 0.750 local terms energy: -568.674539 where: bonds (distance) C4'-P energy: -108.537 bonds (distance) P-C4' energy: -106.182 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -88.837 tors. eta vs tors. theta energy: -151.947 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: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1662.067785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.067785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.180161 (E_RNA) where: Base-Base interactions energy: -1147.761 where: short stacking energy: -472.551 Base-Backbone interact. energy: -3.488 local terms energy: -513.931814 where: bonds (distance) C4'-P energy: -95.479 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -118.512 flat angles P-C4'-P energy: -68.245 tors. eta vs tors. theta energy: -134.305 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: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1616.062829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.062829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.306279 (E_RNA) where: Base-Base interactions energy: -1115.376 where: short stacking energy: -460.085 Base-Backbone interact. energy: -1.618 local terms energy: -503.312430 where: bonds (distance) C4'-P energy: -94.153 bonds (distance) P-C4' energy: -95.473 flat angles C4'-P-C4' energy: -113.744 flat angles P-C4'-P energy: -53.137 tors. eta vs tors. theta energy: -146.805 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: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1466.540320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.540320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.608721 (E_RNA) where: Base-Base interactions energy: -1011.274 where: short stacking energy: -399.006 Base-Backbone interact. energy: 1.483 local terms energy: -466.817366 where: bonds (distance) C4'-P energy: -92.367 bonds (distance) P-C4' energy: -87.805 flat angles C4'-P-C4' energy: -110.783 flat angles P-C4'-P energy: -60.203 tors. eta vs tors. theta energy: -115.658 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2214.612471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.612471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.328994 (E_RNA) where: Base-Base interactions energy: -1515.894 where: short stacking energy: -648.472 Base-Backbone interact. energy: -3.341 local terms energy: -697.094215 where: bonds (distance) C4'-P energy: -118.037 bonds (distance) P-C4' energy: -127.379 flat angles C4'-P-C4' energy: -151.470 flat angles P-C4'-P energy: -98.432 tors. eta vs tors. theta energy: -201.775 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: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2134.967493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.967493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.063365 (E_RNA) where: Base-Base interactions energy: -1477.338 where: short stacking energy: -593.695 Base-Backbone interact. energy: -0.426 local terms energy: -660.299124 where: bonds (distance) C4'-P energy: -116.483 bonds (distance) P-C4' energy: -118.477 flat angles C4'-P-C4' energy: -143.626 flat angles P-C4'-P energy: -86.493 tors. eta vs tors. theta energy: -195.221 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2072.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.432479 (E_RNA) where: Base-Base interactions energy: -1435.620 where: short stacking energy: -582.175 Base-Backbone interact. energy: -3.256 local terms energy: -639.557173 where: bonds (distance) C4'-P energy: -114.764 bonds (distance) P-C4' energy: -122.952 flat angles C4'-P-C4' energy: -136.205 flat angles P-C4'-P energy: -83.453 tors. eta vs tors. theta energy: -182.183 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: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2017.915301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.915301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.272527 (E_RNA) where: Base-Base interactions energy: -1404.629 where: short stacking energy: -570.272 Base-Backbone interact. energy: -3.224 local terms energy: -613.419687 where: bonds (distance) C4'-P energy: -106.532 bonds (distance) P-C4' energy: -121.537 flat angles C4'-P-C4' energy: -122.692 flat angles P-C4'-P energy: -86.146 tors. eta vs tors. theta energy: -176.512 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1895.302429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.302429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.867377 (E_RNA) where: Base-Base interactions energy: -1289.231 where: short stacking energy: -541.164 Base-Backbone interact. energy: 1.527 local terms energy: -610.162969 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -115.444 flat angles C4'-P-C4' energy: -144.471 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -173.977 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: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1807.393497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.393497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.618596 (E_RNA) where: Base-Base interactions energy: -1244.231 where: short stacking energy: -510.712 Base-Backbone interact. energy: -2.226 local terms energy: -564.161924 where: bonds (distance) C4'-P energy: -91.281 bonds (distance) P-C4' energy: -113.425 flat angles C4'-P-C4' energy: -120.169 flat angles P-C4'-P energy: -80.542 tors. eta vs tors. theta energy: -158.746 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1709.161679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.161679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.436368 (E_RNA) where: Base-Base interactions energy: -1141.714 where: short stacking energy: -478.217 Base-Backbone interact. energy: -0.630 local terms energy: -570.091860 where: bonds (distance) C4'-P energy: -119.776 bonds (distance) P-C4' energy: -114.168 flat angles C4'-P-C4' energy: -122.906 flat angles P-C4'-P energy: -78.081 tors. eta vs tors. theta energy: -135.160 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1660.102280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.102280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.528433 (E_RNA) where: Base-Base interactions energy: -1142.999 where: short stacking energy: -469.578 Base-Backbone interact. energy: 2.828 local terms energy: -528.357059 where: bonds (distance) C4'-P energy: -103.328 bonds (distance) P-C4' energy: -107.740 flat angles C4'-P-C4' energy: -109.392 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -136.326 Dist. restrs. and SS energy: 8.426 (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: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1599.774195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.774195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.454708 (E_RNA) where: Base-Base interactions energy: -1092.364 where: short stacking energy: -461.340 Base-Backbone interact. energy: -2.019 local terms energy: -511.072172 where: bonds (distance) C4'-P energy: -98.446 bonds (distance) P-C4' energy: -100.073 flat angles C4'-P-C4' energy: -115.128 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -130.300 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1535.641211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.641211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.572018 (E_RNA) where: Base-Base interactions energy: -1036.826 where: short stacking energy: -440.636 Base-Backbone interact. energy: -1.491 local terms energy: -504.255087 where: bonds (distance) C4'-P energy: -86.958 bonds (distance) P-C4' energy: -103.988 flat angles C4'-P-C4' energy: -105.898 flat angles P-C4'-P energy: -77.959 tors. eta vs tors. theta energy: -129.452 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2209.877301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.227517 (E_RNA) where: Base-Base interactions energy: -1511.211 where: short stacking energy: -624.384 Base-Backbone interact. energy: -1.136 local terms energy: -698.879787 where: bonds (distance) C4'-P energy: -113.826 bonds (distance) P-C4' energy: -142.038 flat angles C4'-P-C4' energy: -144.297 flat angles P-C4'-P energy: -98.971 tors. eta vs tors. theta energy: -199.747 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2122.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.819809 (E_RNA) where: Base-Base interactions energy: -1435.680 where: short stacking energy: -599.237 Base-Backbone interact. energy: -3.578 local terms energy: -686.561232 where: bonds (distance) C4'-P energy: -124.430 bonds (distance) P-C4' energy: -116.589 flat angles C4'-P-C4' energy: -143.691 flat angles P-C4'-P energy: -106.844 tors. eta vs tors. theta energy: -195.007 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: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2062.320360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.320360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.885491 (E_RNA) where: Base-Base interactions energy: -1409.784 where: short stacking energy: -583.958 Base-Backbone interact. energy: -2.538 local terms energy: -653.564169 where: bonds (distance) C4'-P energy: -106.881 bonds (distance) P-C4' energy: -127.775 flat angles C4'-P-C4' energy: -138.611 flat angles P-C4'-P energy: -93.930 tors. eta vs tors. theta energy: -186.367 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: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2013.170339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.229521 (E_RNA) where: Base-Base interactions energy: -1397.493 where: short stacking energy: -578.130 Base-Backbone interact. energy: 2.305 local terms energy: -621.040869 where: bonds (distance) C4'-P energy: -106.097 bonds (distance) P-C4' energy: -112.578 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -80.489 tors. eta vs tors. theta energy: -179.618 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: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1870.980106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.980106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.121521 (E_RNA) where: Base-Base interactions energy: -1257.636 where: short stacking energy: -532.272 Base-Backbone interact. energy: -1.678 local terms energy: -614.808278 where: bonds (distance) C4'-P energy: -117.095 bonds (distance) P-C4' energy: -111.940 flat angles C4'-P-C4' energy: -130.220 flat angles P-C4'-P energy: -88.862 tors. eta vs tors. theta energy: -166.691 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: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1816.072898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.072898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.723199 (E_RNA) where: Base-Base interactions energy: -1241.659 where: short stacking energy: -528.729 Base-Backbone interact. energy: 0.089 local terms energy: -578.153923 where: bonds (distance) C4'-P energy: -106.142 bonds (distance) P-C4' energy: -110.719 flat angles C4'-P-C4' energy: -129.769 flat angles P-C4'-P energy: -68.835 tors. eta vs tors. theta energy: -162.690 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: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1765.094204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.094204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.975592 (E_RNA) where: Base-Base interactions energy: -1224.744 where: short stacking energy: -517.492 Base-Backbone interact. energy: 0.977 local terms energy: -542.208452 where: bonds (distance) C4'-P energy: -82.640 bonds (distance) P-C4' energy: -96.621 flat angles C4'-P-C4' energy: -119.651 flat angles P-C4'-P energy: -83.975 tors. eta vs tors. theta energy: -159.323 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1646.179537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.179537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.754782 (E_RNA) where: Base-Base interactions energy: -1126.375 where: short stacking energy: -470.735 Base-Backbone interact. energy: 2.797 local terms energy: -527.177050 where: bonds (distance) C4'-P energy: -91.001 bonds (distance) P-C4' energy: -107.844 flat angles C4'-P-C4' energy: -104.547 flat angles P-C4'-P energy: -83.331 tors. eta vs tors. theta energy: -140.454 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1573.990902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.990902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.495950 (E_RNA) where: Base-Base interactions energy: -1091.126 where: short stacking energy: -436.632 Base-Backbone interact. energy: -1.012 local terms energy: -486.358235 where: bonds (distance) C4'-P energy: -94.324 bonds (distance) P-C4' energy: -81.399 flat angles C4'-P-C4' energy: -114.335 flat angles P-C4'-P energy: -59.324 tors. eta vs tors. theta energy: -136.977 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: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1505.525792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.525792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.439117 (E_RNA) where: Base-Base interactions energy: -1029.588 where: short stacking energy: -401.298 Base-Backbone interact. energy: 3.469 local terms energy: -487.320108 where: bonds (distance) C4'-P energy: -90.512 bonds (distance) P-C4' energy: -94.177 flat angles C4'-P-C4' energy: -106.312 flat angles P-C4'-P energy: -70.540 tors. eta vs tors. theta energy: -125.779 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2230.179717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.179717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.148078 (E_RNA) where: Base-Base interactions energy: -1529.463 where: short stacking energy: -661.461 Base-Backbone interact. energy: -0.211 local terms energy: -703.474687 where: bonds (distance) C4'-P energy: -132.702 bonds (distance) P-C4' energy: -132.510 flat angles C4'-P-C4' energy: -143.490 flat angles P-C4'-P energy: -94.298 tors. eta vs tors. theta energy: -200.474 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2121.223369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.223369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.034332 (E_RNA) where: Base-Base interactions energy: -1470.373 where: short stacking energy: -614.160 Base-Backbone interact. energy: -1.270 local terms energy: -653.390959 where: bonds (distance) C4'-P energy: -127.912 bonds (distance) P-C4' energy: -104.894 flat angles C4'-P-C4' energy: -131.028 flat angles P-C4'-P energy: -97.501 tors. eta vs tors. theta energy: -192.056 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2097.269470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.269470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.945783 (E_RNA) where: Base-Base interactions energy: -1458.901 where: short stacking energy: -597.393 Base-Backbone interact. energy: -2.312 local terms energy: -639.732659 where: bonds (distance) C4'-P energy: -108.560 bonds (distance) P-C4' energy: -118.879 flat angles C4'-P-C4' energy: -132.520 flat angles P-C4'-P energy: -99.268 tors. eta vs tors. theta energy: -180.505 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1959.498620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.498620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.629477 (E_RNA) where: Base-Base interactions energy: -1333.264 where: short stacking energy: -534.591 Base-Backbone interact. energy: -4.290 local terms energy: -625.075474 where: bonds (distance) C4'-P energy: -119.534 bonds (distance) P-C4' energy: -120.027 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -90.854 tors. eta vs tors. theta energy: -163.462 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1894.623704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.623704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.995106 (E_RNA) where: Base-Base interactions energy: -1300.370 where: short stacking energy: -552.968 Base-Backbone interact. energy: -1.849 local terms energy: -594.776251 where: bonds (distance) C4'-P energy: -110.671 bonds (distance) P-C4' energy: -105.995 flat angles C4'-P-C4' energy: -132.116 flat angles P-C4'-P energy: -85.710 tors. eta vs tors. theta energy: -160.285 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: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1856.579755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.579755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.513592 (E_RNA) where: Base-Base interactions energy: -1272.477 where: short stacking energy: -541.046 Base-Backbone interact. energy: 1.367 local terms energy: -588.403985 where: bonds (distance) C4'-P energy: -106.344 bonds (distance) P-C4' energy: -126.629 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -81.135 tors. eta vs tors. theta energy: -156.599 Dist. restrs. and SS energy: 2.934 (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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1736.017458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.017458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.235550 (E_RNA) where: Base-Base interactions energy: -1170.452 where: short stacking energy: -496.857 Base-Backbone interact. energy: 0.336 local terms energy: -571.119990 where: bonds (distance) C4'-P energy: -113.235 bonds (distance) P-C4' energy: -116.564 flat angles C4'-P-C4' energy: -118.704 flat angles P-C4'-P energy: -71.269 tors. eta vs tors. theta energy: -151.349 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: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1763.372430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.372430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.971859 (E_RNA) where: Base-Base interactions energy: -1217.050 where: short stacking energy: -499.711 Base-Backbone interact. energy: -2.532 local terms energy: -547.389992 where: bonds (distance) C4'-P energy: -106.679 bonds (distance) P-C4' energy: -97.032 flat angles C4'-P-C4' energy: -112.084 flat angles P-C4'-P energy: -72.962 tors. eta vs tors. theta energy: -158.632 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1568.596674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.596674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.273583 (E_RNA) where: Base-Base interactions energy: -1086.757 where: short stacking energy: -424.160 Base-Backbone interact. energy: 1.758 local terms energy: -487.274489 where: bonds (distance) C4'-P energy: -91.157 bonds (distance) P-C4' energy: -96.434 flat angles C4'-P-C4' energy: -106.582 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -139.041 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1531.987037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.987037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.224900 (E_RNA) where: Base-Base interactions energy: -1018.101 where: short stacking energy: -418.331 Base-Backbone interact. energy: 0.640 local terms energy: -520.763861 where: bonds (distance) C4'-P energy: -99.653 bonds (distance) P-C4' energy: -100.742 flat angles C4'-P-C4' energy: -111.513 flat angles P-C4'-P energy: -64.404 tors. eta vs tors. theta energy: -144.452 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2203.571733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.571733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.984606 (E_RNA) where: Base-Base interactions energy: -1515.976 where: short stacking energy: -651.404 Base-Backbone interact. energy: -2.242 local terms energy: -688.766419 where: bonds (distance) C4'-P energy: -123.727 bonds (distance) P-C4' energy: -115.477 flat angles C4'-P-C4' energy: -145.798 flat angles P-C4'-P energy: -98.358 tors. eta vs tors. theta energy: -205.406 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2145.246802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.246802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.826127 (E_RNA) where: Base-Base interactions energy: -1484.542 where: short stacking energy: -599.190 Base-Backbone interact. energy: -1.389 local terms energy: -662.894716 where: bonds (distance) C4'-P energy: -112.943 bonds (distance) P-C4' energy: -121.341 flat angles C4'-P-C4' energy: -136.276 flat angles P-C4'-P energy: -99.994 tors. eta vs tors. theta energy: -192.341 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2101.180542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.180542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.761420 (E_RNA) where: Base-Base interactions energy: -1469.075 where: short stacking energy: -585.793 Base-Backbone interact. energy: -3.049 local terms energy: -633.638049 where: bonds (distance) C4'-P energy: -111.996 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -139.186 flat angles P-C4'-P energy: -94.439 tors. eta vs tors. theta energy: -185.990 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1999.720568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.720568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.664055 (E_RNA) where: Base-Base interactions energy: -1358.536 where: short stacking energy: -559.971 Base-Backbone interact. energy: -2.125 local terms energy: -641.002630 where: bonds (distance) C4'-P energy: -94.837 bonds (distance) P-C4' energy: -124.082 flat angles C4'-P-C4' energy: -143.716 flat angles P-C4'-P energy: -101.825 tors. eta vs tors. theta energy: -176.543 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1936.585263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.585263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.846011 (E_RNA) where: Base-Base interactions energy: -1336.469 where: short stacking energy: -569.851 Base-Backbone interact. energy: 0.897 local terms energy: -603.273063 where: bonds (distance) C4'-P energy: -102.179 bonds (distance) P-C4' energy: -112.468 flat angles C4'-P-C4' energy: -142.781 flat angles P-C4'-P energy: -70.793 tors. eta vs tors. theta energy: -175.052 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: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1832.233621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.233621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.176523 (E_RNA) where: Base-Base interactions energy: -1281.610 where: short stacking energy: -512.014 Base-Backbone interact. energy: -2.211 local terms energy: -550.356190 where: bonds (distance) C4'-P energy: -87.778 bonds (distance) P-C4' energy: -110.698 flat angles C4'-P-C4' energy: -114.945 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -162.661 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1757.412270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.412270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.591179 (E_RNA) where: Base-Base interactions energy: -1195.271 where: short stacking energy: -509.923 Base-Backbone interact. energy: -3.281 local terms energy: -563.038555 where: bonds (distance) C4'-P energy: -101.702 bonds (distance) P-C4' energy: -99.815 flat angles C4'-P-C4' energy: -121.427 flat angles P-C4'-P energy: -82.961 tors. eta vs tors. theta energy: -157.134 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1714.083010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.083010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.481397 (E_RNA) where: Base-Base interactions energy: -1161.328 where: short stacking energy: -462.721 Base-Backbone interact. energy: 1.890 local terms energy: -557.042910 where: bonds (distance) C4'-P energy: -103.005 bonds (distance) P-C4' energy: -97.790 flat angles C4'-P-C4' energy: -131.007 flat angles P-C4'-P energy: -70.543 tors. eta vs tors. theta energy: -154.698 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1591.181247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.181247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.398028 (E_RNA) where: Base-Base interactions energy: -1103.667 where: short stacking energy: -447.822 Base-Backbone interact. energy: -2.252 local terms energy: -487.478898 where: bonds (distance) C4'-P energy: -92.124 bonds (distance) P-C4' energy: -87.756 flat angles C4'-P-C4' energy: -109.418 flat angles P-C4'-P energy: -66.460 tors. eta vs tors. theta energy: -131.721 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1508.564110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.564110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.697518 (E_RNA) where: Base-Base interactions energy: -1043.064 where: short stacking energy: -450.165 Base-Backbone interact. energy: -1.673 local terms energy: -467.960516 where: bonds (distance) C4'-P energy: -87.145 bonds (distance) P-C4' energy: -84.542 flat angles C4'-P-C4' energy: -110.824 flat angles P-C4'-P energy: -59.662 tors. eta vs tors. theta energy: -125.786 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: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2198.358975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.358975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.266786 (E_RNA) where: Base-Base interactions energy: -1508.070 where: short stacking energy: -632.882 Base-Backbone interact. energy: -1.009 local terms energy: -692.188016 where: bonds (distance) C4'-P energy: -131.961 bonds (distance) P-C4' energy: -129.388 flat angles C4'-P-C4' energy: -138.788 flat angles P-C4'-P energy: -92.877 tors. eta vs tors. theta energy: -199.174 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2144.502270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.502270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.570979 (E_RNA) where: Base-Base interactions energy: -1478.545 where: short stacking energy: -595.201 Base-Backbone interact. energy: -1.818 local terms energy: -666.208409 where: bonds (distance) C4'-P energy: -110.829 bonds (distance) P-C4' energy: -122.136 flat angles C4'-P-C4' energy: -137.368 flat angles P-C4'-P energy: -95.261 tors. eta vs tors. theta energy: -200.614 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2101.327987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.327987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.070729 (E_RNA) where: Base-Base interactions energy: -1442.818 where: short stacking energy: -602.865 Base-Backbone interact. energy: -3.690 local terms energy: -658.562436 where: bonds (distance) C4'-P energy: -111.705 bonds (distance) P-C4' energy: -126.179 flat angles C4'-P-C4' energy: -144.925 flat angles P-C4'-P energy: -94.223 tors. eta vs tors. theta energy: -181.531 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2010.525744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.525744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.995045 (E_RNA) where: Base-Base interactions energy: -1388.180 where: short stacking energy: -563.918 Base-Backbone interact. energy: 1.984 local terms energy: -628.799315 where: bonds (distance) C4'-P energy: -104.393 bonds (distance) P-C4' energy: -115.827 flat angles C4'-P-C4' energy: -133.443 flat angles P-C4'-P energy: -92.453 tors. eta vs tors. theta energy: -182.683 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1930.278245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.278245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.070158 (E_RNA) where: Base-Base interactions energy: -1315.481 where: short stacking energy: -575.955 Base-Backbone interact. energy: 1.823 local terms energy: -619.411999 where: bonds (distance) C4'-P energy: -108.207 bonds (distance) P-C4' energy: -120.980 flat angles C4'-P-C4' energy: -126.231 flat angles P-C4'-P energy: -78.746 tors. eta vs tors. theta energy: -185.248 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1800.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.524747 (E_RNA) where: Base-Base interactions energy: -1256.047 where: short stacking energy: -498.930 Base-Backbone interact. energy: 0.103 local terms energy: -549.580719 where: bonds (distance) C4'-P energy: -102.437 bonds (distance) P-C4' energy: -100.200 flat angles C4'-P-C4' energy: -125.713 flat angles P-C4'-P energy: -70.424 tors. eta vs tors. theta energy: -150.807 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1775.386253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.386253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.005506 (E_RNA) where: Base-Base interactions energy: -1238.619 where: short stacking energy: -503.841 Base-Backbone interact. energy: -2.609 local terms energy: -537.778241 where: bonds (distance) C4'-P energy: -96.180 bonds (distance) P-C4' energy: -104.393 flat angles C4'-P-C4' energy: -115.990 flat angles P-C4'-P energy: -67.544 tors. eta vs tors. theta energy: -153.672 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1674.723905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.149279 (E_RNA) where: Base-Base interactions energy: -1144.267 where: short stacking energy: -501.445 Base-Backbone interact. energy: -2.298 local terms energy: -530.584729 where: bonds (distance) C4'-P energy: -95.649 bonds (distance) P-C4' energy: -107.104 flat angles C4'-P-C4' energy: -107.665 flat angles P-C4'-P energy: -77.986 tors. eta vs tors. theta energy: -142.180 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1556.986872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.281558 (E_RNA) where: Base-Base interactions energy: -1069.590 where: short stacking energy: -455.265 Base-Backbone interact. energy: 1.833 local terms energy: -494.523878 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -99.697 flat angles C4'-P-C4' energy: -118.015 flat angles P-C4'-P energy: -59.704 tors. eta vs tors. theta energy: -137.047 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1551.705990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.705990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.514916 (E_RNA) where: Base-Base interactions energy: -1077.947 where: short stacking energy: -443.847 Base-Backbone interact. energy: -2.581 local terms energy: -479.986515 where: bonds (distance) C4'-P energy: -99.952 bonds (distance) P-C4' energy: -88.552 flat angles C4'-P-C4' energy: -104.642 flat angles P-C4'-P energy: -53.636 tors. eta vs tors. theta energy: -133.204 Dist. restrs. and SS energy: 8.809 (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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2215.724325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.724325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.672706 (E_RNA) where: Base-Base interactions energy: -1523.222 where: short stacking energy: -648.063 Base-Backbone interact. energy: 0.766 local terms energy: -694.216700 where: bonds (distance) C4'-P energy: -132.264 bonds (distance) P-C4' energy: -110.739 flat angles C4'-P-C4' energy: -143.585 flat angles P-C4'-P energy: -100.291 tors. eta vs tors. theta energy: -207.337 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2142.518387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.518387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.260102 (E_RNA) where: Base-Base interactions energy: -1487.059 where: short stacking energy: -603.235 Base-Backbone interact. energy: -3.611 local terms energy: -654.589874 where: bonds (distance) C4'-P energy: -113.341 bonds (distance) P-C4' energy: -121.717 flat angles C4'-P-C4' energy: -136.062 flat angles P-C4'-P energy: -95.136 tors. eta vs tors. theta energy: -188.333 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2105.501546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.501546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.769509 (E_RNA) where: Base-Base interactions energy: -1466.537 where: short stacking energy: -606.710 Base-Backbone interact. energy: -0.002 local terms energy: -642.230784 where: bonds (distance) C4'-P energy: -120.966 bonds (distance) P-C4' energy: -115.741 flat angles C4'-P-C4' energy: -140.850 flat angles P-C4'-P energy: -84.936 tors. eta vs tors. theta energy: -179.738 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2035.528742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.528742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.368749 (E_RNA) where: Base-Base interactions energy: -1401.781 where: short stacking energy: -602.358 Base-Backbone interact. energy: -2.447 local terms energy: -633.141002 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -117.094 flat angles C4'-P-C4' energy: -129.967 flat angles P-C4'-P energy: -82.857 tors. eta vs tors. theta energy: -179.823 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: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1907.260874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.260874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.238335 (E_RNA) where: Base-Base interactions energy: -1301.286 where: short stacking energy: -557.095 Base-Backbone interact. energy: -3.670 local terms energy: -605.282253 where: bonds (distance) C4'-P energy: -111.112 bonds (distance) P-C4' energy: -111.756 flat angles C4'-P-C4' energy: -132.792 flat angles P-C4'-P energy: -79.248 tors. eta vs tors. theta energy: -170.374 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: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1796.286903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.286903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.596458 (E_RNA) where: Base-Base interactions energy: -1240.694 where: short stacking energy: -508.883 Base-Backbone interact. energy: -1.614 local terms energy: -557.288883 where: bonds (distance) C4'-P energy: -106.589 bonds (distance) P-C4' energy: -88.762 flat angles C4'-P-C4' energy: -127.749 flat angles P-C4'-P energy: -77.434 tors. eta vs tors. theta energy: -156.755 Dist. restrs. and SS energy: 3.310 (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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1779.187109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.187109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.126270 (E_RNA) where: Base-Base interactions energy: -1250.771 where: short stacking energy: -515.985 Base-Backbone interact. energy: -1.664 local terms energy: -531.691241 where: bonds (distance) C4'-P energy: -90.998 bonds (distance) P-C4' energy: -93.405 flat angles C4'-P-C4' energy: -118.445 flat angles P-C4'-P energy: -72.852 tors. eta vs tors. theta energy: -155.991 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1675.801205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.801205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.049329 (E_RNA) where: Base-Base interactions energy: -1143.896 where: short stacking energy: -485.238 Base-Backbone interact. energy: -2.586 local terms energy: -533.566526 where: bonds (distance) C4'-P energy: -90.603 bonds (distance) P-C4' energy: -97.027 flat angles C4'-P-C4' energy: -114.719 flat angles P-C4'-P energy: -76.546 tors. eta vs tors. theta energy: -154.672 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1673.027708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.027708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.470072 (E_RNA) where: Base-Base interactions energy: -1148.870 where: short stacking energy: -486.534 Base-Backbone interact. energy: -1.456 local terms energy: -529.144592 where: bonds (distance) C4'-P energy: -100.206 bonds (distance) P-C4' energy: -83.084 flat angles C4'-P-C4' energy: -116.038 flat angles P-C4'-P energy: -71.906 tors. eta vs tors. theta energy: -157.910 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1535.507362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.507362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.051875 (E_RNA) where: Base-Base interactions energy: -1082.012 where: short stacking energy: -455.917 Base-Backbone interact. energy: -2.022 local terms energy: -455.017563 where: bonds (distance) C4'-P energy: -86.760 bonds (distance) P-C4' energy: -90.166 flat angles C4'-P-C4' energy: -97.495 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -120.721 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2214.032984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.032984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.020130 (E_RNA) where: Base-Base interactions energy: -1530.120 where: short stacking energy: -637.581 Base-Backbone interact. energy: -1.593 local terms energy: -684.306753 where: bonds (distance) C4'-P energy: -120.246 bonds (distance) P-C4' energy: -127.482 flat angles C4'-P-C4' energy: -134.436 flat angles P-C4'-P energy: -97.390 tors. eta vs tors. theta energy: -204.753 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2164.168088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.168088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.568623 (E_RNA) where: Base-Base interactions energy: -1499.817 where: short stacking energy: -626.098 Base-Backbone interact. energy: 2.757 local terms energy: -669.507977 where: bonds (distance) C4'-P energy: -121.394 bonds (distance) P-C4' energy: -111.864 flat angles C4'-P-C4' energy: -147.728 flat angles P-C4'-P energy: -88.334 tors. eta vs tors. theta energy: -200.189 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2080.260812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.260812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.598997 (E_RNA) where: Base-Base interactions energy: -1437.370 where: short stacking energy: -582.740 Base-Backbone interact. energy: -1.440 local terms energy: -643.788483 where: bonds (distance) C4'-P energy: -124.329 bonds (distance) P-C4' energy: -117.031 flat angles C4'-P-C4' energy: -136.970 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -182.392 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2057.554909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.554909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.050141 (E_RNA) where: Base-Base interactions energy: -1417.726 where: short stacking energy: -571.650 Base-Backbone interact. energy: -1.677 local terms energy: -642.646950 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -119.129 flat angles C4'-P-C4' energy: -127.641 flat angles P-C4'-P energy: -87.122 tors. eta vs tors. theta energy: -184.913 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1908.361874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.361874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.387381 (E_RNA) where: Base-Base interactions energy: -1296.118 where: short stacking energy: -551.050 Base-Backbone interact. energy: -1.638 local terms energy: -613.631061 where: bonds (distance) C4'-P energy: -106.140 bonds (distance) P-C4' energy: -121.587 flat angles C4'-P-C4' energy: -130.956 flat angles P-C4'-P energy: -89.921 tors. eta vs tors. theta energy: -165.028 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1783.688937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.688937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.776412 (E_RNA) where: Base-Base interactions energy: -1245.182 where: short stacking energy: -516.460 Base-Backbone interact. energy: -3.572 local terms energy: -539.023040 where: bonds (distance) C4'-P energy: -92.299 bonds (distance) P-C4' energy: -90.460 flat angles C4'-P-C4' energy: -107.734 flat angles P-C4'-P energy: -94.233 tors. eta vs tors. theta energy: -154.298 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1744.817839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.817839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.611185 (E_RNA) where: Base-Base interactions energy: -1205.631 where: short stacking energy: -520.229 Base-Backbone interact. energy: 0.202 local terms energy: -542.181814 where: bonds (distance) C4'-P energy: -94.339 bonds (distance) P-C4' energy: -100.543 flat angles C4'-P-C4' energy: -122.511 flat angles P-C4'-P energy: -82.109 tors. eta vs tors. theta energy: -142.680 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1652.039173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.039173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.477339 (E_RNA) where: Base-Base interactions energy: -1122.054 where: short stacking energy: -474.102 Base-Backbone interact. energy: -0.784 local terms energy: -533.639838 where: bonds (distance) C4'-P energy: -96.527 bonds (distance) P-C4' energy: -88.317 flat angles C4'-P-C4' energy: -128.737 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -144.052 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: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1587.275488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.275488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.166936 (E_RNA) where: Base-Base interactions energy: -1089.771 where: short stacking energy: -441.213 Base-Backbone interact. energy: 0.822 local terms energy: -501.217776 where: bonds (distance) C4'-P energy: -95.568 bonds (distance) P-C4' energy: -102.348 flat angles C4'-P-C4' energy: -108.390 flat angles P-C4'-P energy: -67.137 tors. eta vs tors. theta energy: -127.776 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: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1605.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.759970 (E_RNA) where: Base-Base interactions energy: -1097.636 where: short stacking energy: -443.465 Base-Backbone interact. energy: -3.501 local terms energy: -509.622933 where: bonds (distance) C4'-P energy: -97.956 bonds (distance) P-C4' energy: -98.249 flat angles C4'-P-C4' energy: -108.916 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -129.473 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2199.205283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.205283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.170908 (E_RNA) where: Base-Base interactions energy: -1530.162 where: short stacking energy: -655.624 Base-Backbone interact. energy: -1.629 local terms energy: -668.379727 where: bonds (distance) C4'-P energy: -118.285 bonds (distance) P-C4' energy: -129.774 flat angles C4'-P-C4' energy: -146.747 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -197.539 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2159.303854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.303854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.869224 (E_RNA) where: Base-Base interactions energy: -1501.177 where: short stacking energy: -599.275 Base-Backbone interact. energy: -0.480 local terms energy: -661.212770 where: bonds (distance) C4'-P energy: -116.861 bonds (distance) P-C4' energy: -114.708 flat angles C4'-P-C4' energy: -132.407 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -191.912 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2060.531047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.531047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.447990 (E_RNA) where: Base-Base interactions energy: -1422.068 where: short stacking energy: -581.701 Base-Backbone interact. energy: -0.549 local terms energy: -639.830478 where: bonds (distance) C4'-P energy: -127.783 bonds (distance) P-C4' energy: -110.692 flat angles C4'-P-C4' energy: -120.443 flat angles P-C4'-P energy: -93.231 tors. eta vs tors. theta energy: -187.681 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2054.038179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.038179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.344613 (E_RNA) where: Base-Base interactions energy: -1420.298 where: short stacking energy: -601.621 Base-Backbone interact. energy: -5.001 local terms energy: -634.045163 where: bonds (distance) C4'-P energy: -123.769 bonds (distance) P-C4' energy: -115.907 flat angles C4'-P-C4' energy: -130.614 flat angles P-C4'-P energy: -86.583 tors. eta vs tors. theta energy: -177.172 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1931.919174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.919174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.093064 (E_RNA) where: Base-Base interactions energy: -1323.798 where: short stacking energy: -536.696 Base-Backbone interact. energy: -1.195 local terms energy: -610.100501 where: bonds (distance) C4'-P energy: -101.742 bonds (distance) P-C4' energy: -114.154 flat angles C4'-P-C4' energy: -132.759 flat angles P-C4'-P energy: -93.265 tors. eta vs tors. theta energy: -168.181 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1823.706844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.706844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.231952 (E_RNA) where: Base-Base interactions energy: -1280.491 where: short stacking energy: -524.011 Base-Backbone interact. energy: 0.252 local terms energy: -546.992291 where: bonds (distance) C4'-P energy: -86.075 bonds (distance) P-C4' energy: -104.784 flat angles C4'-P-C4' energy: -124.393 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -165.196 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1771.256499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.256499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.969986 (E_RNA) where: Base-Base interactions energy: -1206.951 where: short stacking energy: -502.567 Base-Backbone interact. energy: -1.648 local terms energy: -567.371038 where: bonds (distance) C4'-P energy: -95.732 bonds (distance) P-C4' energy: -111.482 flat angles C4'-P-C4' energy: -138.725 flat angles P-C4'-P energy: -73.624 tors. eta vs tors. theta energy: -147.808 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1681.042293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.042293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.792006 (E_RNA) where: Base-Base interactions energy: -1142.178 where: short stacking energy: -459.489 Base-Backbone interact. energy: 0.206 local terms energy: -540.820070 where: bonds (distance) C4'-P energy: -99.691 bonds (distance) P-C4' energy: -114.756 flat angles C4'-P-C4' energy: -110.207 flat angles P-C4'-P energy: -65.805 tors. eta vs tors. theta energy: -150.361 Dist. restrs. and SS energy: 1.750 (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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1583.910910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.910910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.356383 (E_RNA) where: Base-Base interactions energy: -1092.659 where: short stacking energy: -426.363 Base-Backbone interact. energy: 5.287 local terms energy: -499.984210 where: bonds (distance) C4'-P energy: -92.006 bonds (distance) P-C4' energy: -86.796 flat angles C4'-P-C4' energy: -110.906 flat angles P-C4'-P energy: -84.431 tors. eta vs tors. theta energy: -125.845 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1563.813745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.813745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.553121 (E_RNA) where: Base-Base interactions energy: -1092.266 where: short stacking energy: -460.555 Base-Backbone interact. energy: 1.579 local terms energy: -477.866654 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -86.959 flat angles C4'-P-C4' energy: -98.324 flat angles P-C4'-P energy: -81.724 tors. eta vs tors. theta energy: -140.115 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: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2208.579443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.579443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.184086 (E_RNA) where: Base-Base interactions energy: -1512.722 where: short stacking energy: -632.302 Base-Backbone interact. energy: -1.553 local terms energy: -696.909826 where: bonds (distance) C4'-P energy: -116.023 bonds (distance) P-C4' energy: -135.358 flat angles C4'-P-C4' energy: -144.068 flat angles P-C4'-P energy: -99.611 tors. eta vs tors. theta energy: -201.849 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: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2131.692897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.692897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.014907 (E_RNA) where: Base-Base interactions energy: -1473.687 where: short stacking energy: -617.119 Base-Backbone interact. energy: -0.800 local terms energy: -668.527357 where: bonds (distance) C4'-P energy: -123.340 bonds (distance) P-C4' energy: -120.762 flat angles C4'-P-C4' energy: -135.654 flat angles P-C4'-P energy: -95.417 tors. eta vs tors. theta energy: -193.354 Dist. restrs. and SS energy: 11.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2066.157606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.157606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.114140 (E_RNA) where: Base-Base interactions energy: -1448.512 where: short stacking energy: -602.661 Base-Backbone interact. energy: 1.559 local terms energy: -622.160882 where: bonds (distance) C4'-P energy: -105.936 bonds (distance) P-C4' energy: -104.288 flat angles C4'-P-C4' energy: -127.405 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -192.280 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2044.903264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.903264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.776336 (E_RNA) where: Base-Base interactions energy: -1399.805 where: short stacking energy: -579.244 Base-Backbone interact. energy: 0.893 local terms energy: -651.863761 where: bonds (distance) C4'-P energy: -114.748 bonds (distance) P-C4' energy: -128.072 flat angles C4'-P-C4' energy: -133.249 flat angles P-C4'-P energy: -87.974 tors. eta vs tors. theta energy: -187.821 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1950.529958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.529958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.318660 (E_RNA) where: Base-Base interactions energy: -1368.054 where: short stacking energy: -557.626 Base-Backbone interact. energy: -1.860 local terms energy: -584.405152 where: bonds (distance) C4'-P energy: -89.493 bonds (distance) P-C4' energy: -113.273 flat angles C4'-P-C4' energy: -118.455 flat angles P-C4'-P energy: -93.089 tors. eta vs tors. theta energy: -170.095 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1830.724858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.724858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.307323 (E_RNA) where: Base-Base interactions energy: -1245.486 where: short stacking energy: -507.897 Base-Backbone interact. energy: -1.884 local terms energy: -585.937854 where: bonds (distance) C4'-P energy: -102.846 bonds (distance) P-C4' energy: -118.783 flat angles C4'-P-C4' energy: -117.349 flat angles P-C4'-P energy: -84.811 tors. eta vs tors. theta energy: -162.149 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1765.729110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.729110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.867037 (E_RNA) where: Base-Base interactions energy: -1189.827 where: short stacking energy: -505.456 Base-Backbone interact. energy: -3.029 local terms energy: -575.010885 where: bonds (distance) C4'-P energy: -100.214 bonds (distance) P-C4' energy: -114.780 flat angles C4'-P-C4' energy: -132.560 flat angles P-C4'-P energy: -74.975 tors. eta vs tors. theta energy: -152.481 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1664.036809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.036809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.285423 (E_RNA) where: Base-Base interactions energy: -1169.646 where: short stacking energy: -498.056 Base-Backbone interact. energy: 2.553 local terms energy: -501.192517 where: bonds (distance) C4'-P energy: -83.852 bonds (distance) P-C4' energy: -97.971 flat angles C4'-P-C4' energy: -98.000 flat angles P-C4'-P energy: -82.137 tors. eta vs tors. theta energy: -139.232 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1605.783627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.783627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.225138 (E_RNA) where: Base-Base interactions energy: -1118.838 where: short stacking energy: -456.657 Base-Backbone interact. energy: -2.091 local terms energy: -489.296381 where: bonds (distance) C4'-P energy: -99.500 bonds (distance) P-C4' energy: -96.470 flat angles C4'-P-C4' energy: -104.370 flat angles P-C4'-P energy: -57.039 tors. eta vs tors. theta energy: -131.918 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1558.704493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.704493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.837248 (E_RNA) where: Base-Base interactions energy: -1057.377 where: short stacking energy: -430.845 Base-Backbone interact. energy: -2.363 local terms energy: -505.097888 where: bonds (distance) C4'-P energy: -114.960 bonds (distance) P-C4' energy: -103.561 flat angles C4'-P-C4' energy: -101.156 flat angles P-C4'-P energy: -62.992 tors. eta vs tors. theta energy: -122.429 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2210.260689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.260689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.710460 (E_RNA) where: Base-Base interactions energy: -1522.245 where: short stacking energy: -638.828 Base-Backbone interact. energy: -3.936 local terms energy: -685.529811 where: bonds (distance) C4'-P energy: -114.070 bonds (distance) P-C4' energy: -134.069 flat angles C4'-P-C4' energy: -134.570 flat angles P-C4'-P energy: -97.737 tors. eta vs tors. theta energy: -205.084 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2143.339224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.339224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.567049 (E_RNA) where: Base-Base interactions energy: -1476.754 where: short stacking energy: -604.746 Base-Backbone interact. energy: -3.201 local terms energy: -667.612112 where: bonds (distance) C4'-P energy: -109.506 bonds (distance) P-C4' energy: -127.142 flat angles C4'-P-C4' energy: -142.736 flat angles P-C4'-P energy: -96.746 tors. eta vs tors. theta energy: -191.481 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2082.758894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.758894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.664125 (E_RNA) where: Base-Base interactions energy: -1429.997 where: short stacking energy: -579.593 Base-Backbone interact. energy: -1.932 local terms energy: -653.735815 where: bonds (distance) C4'-P energy: -114.801 bonds (distance) P-C4' energy: -112.668 flat angles C4'-P-C4' energy: -141.276 flat angles P-C4'-P energy: -87.104 tors. eta vs tors. theta energy: -197.886 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2036.232190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.232190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.567137 (E_RNA) where: Base-Base interactions energy: -1392.765 where: short stacking energy: -598.848 Base-Backbone interact. energy: -4.427 local terms energy: -643.374507 where: bonds (distance) C4'-P energy: -122.020 bonds (distance) P-C4' energy: -118.045 flat angles C4'-P-C4' energy: -132.744 flat angles P-C4'-P energy: -85.908 tors. eta vs tors. theta energy: -184.658 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1918.499139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.499139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.500918 (E_RNA) where: Base-Base interactions energy: -1343.306 where: short stacking energy: -563.758 Base-Backbone interact. energy: -2.558 local terms energy: -580.637141 where: bonds (distance) C4'-P energy: -104.135 bonds (distance) P-C4' energy: -102.850 flat angles C4'-P-C4' energy: -125.872 flat angles P-C4'-P energy: -76.148 tors. eta vs tors. theta energy: -171.632 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1791.683987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.683987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.480236 (E_RNA) where: Base-Base interactions energy: -1222.538 where: short stacking energy: -509.401 Base-Backbone interact. energy: 1.909 local terms energy: -573.850416 where: bonds (distance) C4'-P energy: -103.270 bonds (distance) P-C4' energy: -105.699 flat angles C4'-P-C4' energy: -121.799 flat angles P-C4'-P energy: -93.986 tors. eta vs tors. theta energy: -149.096 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1760.390442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.390442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.365314 (E_RNA) where: Base-Base interactions energy: -1178.974 where: short stacking energy: -496.336 Base-Backbone interact. energy: -0.256 local terms energy: -585.136200 where: bonds (distance) C4'-P energy: -107.809 bonds (distance) P-C4' energy: -110.442 flat angles C4'-P-C4' energy: -120.897 flat angles P-C4'-P energy: -89.494 tors. eta vs tors. theta energy: -156.495 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1657.512062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.512062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.514533 (E_RNA) where: Base-Base interactions energy: -1152.951 where: short stacking energy: -467.716 Base-Backbone interact. energy: -0.371 local terms energy: -508.192475 where: bonds (distance) C4'-P energy: -77.423 bonds (distance) P-C4' energy: -99.418 flat angles C4'-P-C4' energy: -102.266 flat angles P-C4'-P energy: -86.251 tors. eta vs tors. theta energy: -142.834 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1631.381433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.381433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.254204 (E_RNA) where: Base-Base interactions energy: -1121.801 where: short stacking energy: -459.297 Base-Backbone interact. energy: 0.382 local terms energy: -513.835377 where: bonds (distance) C4'-P energy: -93.382 bonds (distance) P-C4' energy: -96.483 flat angles C4'-P-C4' energy: -118.769 flat angles P-C4'-P energy: -66.633 tors. eta vs tors. theta energy: -138.569 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1548.028021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.028021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.547357 (E_RNA) where: Base-Base interactions energy: -1071.092 where: short stacking energy: -416.149 Base-Backbone interact. energy: -2.113 local terms energy: -481.342433 where: bonds (distance) C4'-P energy: -80.608 bonds (distance) P-C4' energy: -99.051 flat angles C4'-P-C4' energy: -121.620 flat angles P-C4'-P energy: -50.137 tors. eta vs tors. theta energy: -129.926 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: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2203.858739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.858739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.906837 (E_RNA) where: Base-Base interactions energy: -1533.394 where: short stacking energy: -654.127 Base-Backbone interact. energy: 0.032 local terms energy: -671.545330 where: bonds (distance) C4'-P energy: -122.376 bonds (distance) P-C4' energy: -128.608 flat angles C4'-P-C4' energy: -139.719 flat angles P-C4'-P energy: -78.883 tors. eta vs tors. theta energy: -201.959 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2117.053968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.145768 (E_RNA) where: Base-Base interactions energy: -1452.586 where: short stacking energy: -607.247 Base-Backbone interact. energy: -0.601 local terms energy: -666.959458 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -127.727 flat angles C4'-P-C4' energy: -132.624 flat angles P-C4'-P energy: -99.625 tors. eta vs tors. theta energy: -187.043 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2094.542964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.542964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.045573 (E_RNA) where: Base-Base interactions energy: -1452.755 where: short stacking energy: -606.374 Base-Backbone interact. energy: -2.435 local terms energy: -643.855586 where: bonds (distance) C4'-P energy: -117.422 bonds (distance) P-C4' energy: -121.762 flat angles C4'-P-C4' energy: -137.937 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -176.015 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2042.043302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.043302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.723955 (E_RNA) where: Base-Base interactions energy: -1442.489 where: short stacking energy: -577.026 Base-Backbone interact. energy: -1.072 local terms energy: -603.162964 where: bonds (distance) C4'-P energy: -112.179 bonds (distance) P-C4' energy: -108.929 flat angles C4'-P-C4' energy: -121.447 flat angles P-C4'-P energy: -83.702 tors. eta vs tors. theta energy: -176.907 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1927.163350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.163350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.606735 (E_RNA) where: Base-Base interactions energy: -1325.989 where: short stacking energy: -500.637 Base-Backbone interact. energy: -1.278 local terms energy: -604.340036 where: bonds (distance) C4'-P energy: -106.042 bonds (distance) P-C4' energy: -108.352 flat angles C4'-P-C4' energy: -130.338 flat angles P-C4'-P energy: -89.826 tors. eta vs tors. theta energy: -169.782 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1832.251526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.251526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.800142 (E_RNA) where: Base-Base interactions energy: -1264.298 where: short stacking energy: -534.950 Base-Backbone interact. energy: 2.799 local terms energy: -573.300465 where: bonds (distance) C4'-P energy: -107.223 bonds (distance) P-C4' energy: -93.889 flat angles C4'-P-C4' energy: -129.545 flat angles P-C4'-P energy: -78.640 tors. eta vs tors. theta energy: -164.003 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: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1759.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.237914 (E_RNA) where: Base-Base interactions energy: -1197.362 where: short stacking energy: -518.310 Base-Backbone interact. energy: -0.925 local terms energy: -565.951179 where: bonds (distance) C4'-P energy: -102.455 bonds (distance) P-C4' energy: -115.547 flat angles C4'-P-C4' energy: -114.182 flat angles P-C4'-P energy: -80.241 tors. eta vs tors. theta energy: -153.527 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1664.288223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.288223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.075548 (E_RNA) where: Base-Base interactions energy: -1145.492 where: short stacking energy: -479.757 Base-Backbone interact. energy: -3.399 local terms energy: -518.184416 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -88.258 flat angles C4'-P-C4' energy: -114.308 flat angles P-C4'-P energy: -63.584 tors. eta vs tors. theta energy: -139.071 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1588.042267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.042267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.566667 (E_RNA) where: Base-Base interactions energy: -1057.955 where: short stacking energy: -414.358 Base-Backbone interact. energy: -2.479 local terms energy: -533.132420 where: bonds (distance) C4'-P energy: -108.419 bonds (distance) P-C4' energy: -105.255 flat angles C4'-P-C4' energy: -119.727 flat angles P-C4'-P energy: -68.092 tors. eta vs tors. theta energy: -131.639 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1565.317054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.317054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.730618 (E_RNA) where: Base-Base interactions energy: -1074.985 where: short stacking energy: -451.398 Base-Backbone interact. energy: -1.522 local terms energy: -492.224114 where: bonds (distance) C4'-P energy: -87.613 bonds (distance) P-C4' energy: -94.546 flat angles C4'-P-C4' energy: -125.279 flat angles P-C4'-P energy: -58.929 tors. eta vs tors. theta energy: -125.857 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2217.337812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.337812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.338667 (E_RNA) where: Base-Base interactions energy: -1498.740 where: short stacking energy: -638.538 Base-Backbone interact. energy: -2.055 local terms energy: -717.543395 where: bonds (distance) C4'-P energy: -130.697 bonds (distance) P-C4' energy: -129.158 flat angles C4'-P-C4' energy: -152.235 flat angles P-C4'-P energy: -94.992 tors. eta vs tors. theta energy: -210.462 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2153.756060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.756060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.064734 (E_RNA) where: Base-Base interactions energy: -1496.638 where: short stacking energy: -606.200 Base-Backbone interact. energy: -2.969 local terms energy: -656.457090 where: bonds (distance) C4'-P energy: -122.343 bonds (distance) P-C4' energy: -117.892 flat angles C4'-P-C4' energy: -132.216 flat angles P-C4'-P energy: -99.799 tors. eta vs tors. theta energy: -184.207 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: 155 Temperature: 1.000000 Total energy: -2097.806178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.806178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.062260 (E_RNA) where: Base-Base interactions energy: -1459.523 where: short stacking energy: -601.343 Base-Backbone interact. energy: -2.450 local terms energy: -638.089436 where: bonds (distance) C4'-P energy: -111.077 bonds (distance) P-C4' energy: -107.556 flat angles C4'-P-C4' energy: -137.755 flat angles P-C4'-P energy: -92.277 tors. eta vs tors. theta energy: -189.424 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: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2008.122872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.122872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.303060 (E_RNA) where: Base-Base interactions energy: -1407.103 where: short stacking energy: -563.294 Base-Backbone interact. energy: -0.598 local terms energy: -604.602118 where: bonds (distance) C4'-P energy: -109.461 bonds (distance) P-C4' energy: -106.517 flat angles C4'-P-C4' energy: -135.313 flat angles P-C4'-P energy: -88.830 tors. eta vs tors. theta energy: -164.481 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1902.932702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.932702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.491721 (E_RNA) where: Base-Base interactions energy: -1305.273 where: short stacking energy: -538.260 Base-Backbone interact. energy: -3.469 local terms energy: -598.750028 where: bonds (distance) C4'-P energy: -100.392 bonds (distance) P-C4' energy: -102.969 flat angles C4'-P-C4' energy: -133.915 flat angles P-C4'-P energy: -91.407 tors. eta vs tors. theta energy: -170.067 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1799.008723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.008723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.885884 (E_RNA) where: Base-Base interactions energy: -1228.089 where: short stacking energy: -515.401 Base-Backbone interact. energy: -3.657 local terms energy: -570.140318 where: bonds (distance) C4'-P energy: -102.117 bonds (distance) P-C4' energy: -104.671 flat angles C4'-P-C4' energy: -133.418 flat angles P-C4'-P energy: -66.220 tors. eta vs tors. theta energy: -163.714 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1732.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.049352 (E_RNA) where: Base-Base interactions energy: -1168.679 where: short stacking energy: -495.340 Base-Backbone interact. energy: -2.616 local terms energy: -564.754194 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -102.804 flat angles C4'-P-C4' energy: -125.833 flat angles P-C4'-P energy: -65.310 tors. eta vs tors. theta energy: -153.297 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1634.233012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.233012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.796376 (E_RNA) where: Base-Base interactions energy: -1106.666 where: short stacking energy: -451.185 Base-Backbone interact. energy: -4.003 local terms energy: -529.127163 where: bonds (distance) C4'-P energy: -109.326 bonds (distance) P-C4' energy: -118.691 flat angles C4'-P-C4' energy: -102.171 flat angles P-C4'-P energy: -67.397 tors. eta vs tors. theta energy: -131.542 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1626.745010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.745010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.151919 (E_RNA) where: Base-Base interactions energy: -1114.078 where: short stacking energy: -443.247 Base-Backbone interact. energy: 0.216 local terms energy: -516.290324 where: bonds (distance) C4'-P energy: -94.465 bonds (distance) P-C4' energy: -100.459 flat angles C4'-P-C4' energy: -115.296 flat angles P-C4'-P energy: -63.276 tors. eta vs tors. theta energy: -142.793 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1578.554711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.554711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.012729 (E_RNA) where: Base-Base interactions energy: -1084.320 where: short stacking energy: -434.851 Base-Backbone interact. energy: -3.369 local terms energy: -494.323242 where: bonds (distance) C4'-P energy: -83.525 bonds (distance) P-C4' energy: -101.023 flat angles C4'-P-C4' energy: -111.410 flat angles P-C4'-P energy: -70.890 tors. eta vs tors. theta energy: -127.475 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2221.292830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.292830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.370429 (E_RNA) where: Base-Base interactions energy: -1531.877 where: short stacking energy: -649.352 Base-Backbone interact. energy: -3.643 local terms energy: -686.850432 where: bonds (distance) C4'-P energy: -118.367 bonds (distance) P-C4' energy: -119.912 flat angles C4'-P-C4' energy: -148.675 flat angles P-C4'-P energy: -94.733 tors. eta vs tors. theta energy: -205.164 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2154.763698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.763698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.659014 (E_RNA) where: Base-Base interactions energy: -1495.469 where: short stacking energy: -621.974 Base-Backbone interact. energy: -5.148 local terms energy: -658.041966 where: bonds (distance) C4'-P energy: -115.076 bonds (distance) P-C4' energy: -123.786 flat angles C4'-P-C4' energy: -128.771 flat angles P-C4'-P energy: -90.174 tors. eta vs tors. theta energy: -200.235 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2093.713657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.713657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.746313 (E_RNA) where: Base-Base interactions energy: -1449.963 where: short stacking energy: -599.280 Base-Backbone interact. energy: -0.837 local terms energy: -644.946317 where: bonds (distance) C4'-P energy: -112.077 bonds (distance) P-C4' energy: -112.311 flat angles C4'-P-C4' energy: -137.598 flat angles P-C4'-P energy: -86.382 tors. eta vs tors. theta energy: -196.579 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2037.148491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.148491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.440583 (E_RNA) where: Base-Base interactions energy: -1408.709 where: short stacking energy: -582.710 Base-Backbone interact. energy: -0.749 local terms energy: -630.982256 where: bonds (distance) C4'-P energy: -114.257 bonds (distance) P-C4' energy: -122.294 flat angles C4'-P-C4' energy: -131.312 flat angles P-C4'-P energy: -92.593 tors. eta vs tors. theta energy: -170.527 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1922.123935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.123935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.057037 (E_RNA) where: Base-Base interactions energy: -1300.838 where: short stacking energy: -541.839 Base-Backbone interact. energy: -3.570 local terms energy: -621.649601 where: bonds (distance) C4'-P energy: -110.490 bonds (distance) P-C4' energy: -124.546 flat angles C4'-P-C4' energy: -125.641 flat angles P-C4'-P energy: -93.564 tors. eta vs tors. theta energy: -167.409 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1889.201060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.201060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.893914 (E_RNA) where: Base-Base interactions energy: -1303.075 where: short stacking energy: -537.916 Base-Backbone interact. energy: 0.608 local terms energy: -590.426885 where: bonds (distance) C4'-P energy: -92.147 bonds (distance) P-C4' energy: -110.573 flat angles C4'-P-C4' energy: -135.022 flat angles P-C4'-P energy: -82.857 tors. eta vs tors. theta energy: -169.828 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1743.651043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.651043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.785367 (E_RNA) where: Base-Base interactions energy: -1183.085 where: short stacking energy: -496.104 Base-Backbone interact. energy: 1.303 local terms energy: -565.003969 where: bonds (distance) C4'-P energy: -100.604 bonds (distance) P-C4' energy: -101.076 flat angles C4'-P-C4' energy: -121.937 flat angles P-C4'-P energy: -79.072 tors. eta vs tors. theta energy: -162.315 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: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1737.545091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.545091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.222401 (E_RNA) where: Base-Base interactions energy: -1175.263 where: short stacking energy: -498.613 Base-Backbone interact. energy: -1.278 local terms energy: -563.680601 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -112.975 flat angles C4'-P-C4' energy: -105.237 flat angles P-C4'-P energy: -77.137 tors. eta vs tors. theta energy: -154.552 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1615.903946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.903946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.877477 (E_RNA) where: Base-Base interactions energy: -1129.082 where: short stacking energy: -460.035 Base-Backbone interact. energy: -0.243 local terms energy: -488.552302 where: bonds (distance) C4'-P energy: -94.844 bonds (distance) P-C4' energy: -82.407 flat angles C4'-P-C4' energy: -120.702 flat angles P-C4'-P energy: -70.963 tors. eta vs tors. theta energy: -119.636 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1565.103877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.103877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.928991 (E_RNA) where: Base-Base interactions energy: -1101.178 where: short stacking energy: -442.814 Base-Backbone interact. energy: -3.023 local terms energy: -465.728123 where: bonds (distance) C4'-P energy: -80.044 bonds (distance) P-C4' energy: -85.489 flat angles C4'-P-C4' energy: -98.493 flat angles P-C4'-P energy: -79.296 tors. eta vs tors. theta energy: -122.407 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2221.524334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.524334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.792250 (E_RNA) where: Base-Base interactions energy: -1534.850 where: short stacking energy: -638.449 Base-Backbone interact. energy: -2.795 local terms energy: -685.146594 where: bonds (distance) C4'-P energy: -135.301 bonds (distance) P-C4' energy: -130.255 flat angles C4'-P-C4' energy: -145.991 flat angles P-C4'-P energy: -76.162 tors. eta vs tors. theta energy: -197.437 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2166.221895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.221895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.519793 (E_RNA) where: Base-Base interactions energy: -1499.301 where: short stacking energy: -599.321 Base-Backbone interact. energy: 0.007 local terms energy: -669.226251 where: bonds (distance) C4'-P energy: -119.146 bonds (distance) P-C4' energy: -125.789 flat angles C4'-P-C4' energy: -141.423 flat angles P-C4'-P energy: -92.186 tors. eta vs tors. theta energy: -190.682 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2087.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.876570 (E_RNA) where: Base-Base interactions energy: -1431.933 where: short stacking energy: -586.350 Base-Backbone interact. energy: -1.958 local terms energy: -656.985664 where: bonds (distance) C4'-P energy: -125.571 bonds (distance) P-C4' energy: -116.578 flat angles C4'-P-C4' energy: -136.159 flat angles P-C4'-P energy: -87.346 tors. eta vs tors. theta energy: -191.333 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: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2074.476627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.476627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.814514 (E_RNA) where: Base-Base interactions energy: -1461.317 where: short stacking energy: -574.828 Base-Backbone interact. energy: -0.320 local terms energy: -619.177635 where: bonds (distance) C4'-P energy: -106.649 bonds (distance) P-C4' energy: -131.388 flat angles C4'-P-C4' energy: -129.402 flat angles P-C4'-P energy: -80.601 tors. eta vs tors. theta energy: -171.138 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1956.216527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.216527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.068293 (E_RNA) where: Base-Base interactions energy: -1336.940 where: short stacking energy: -547.293 Base-Backbone interact. energy: 8.341 local terms energy: -630.469364 where: bonds (distance) C4'-P energy: -123.481 bonds (distance) P-C4' energy: -127.059 flat angles C4'-P-C4' energy: -124.326 flat angles P-C4'-P energy: -76.982 tors. eta vs tors. theta energy: -178.623 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: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1867.702521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.702521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.277871 (E_RNA) where: Base-Base interactions energy: -1272.740 where: short stacking energy: -529.427 Base-Backbone interact. energy: -1.725 local terms energy: -597.813143 where: bonds (distance) C4'-P energy: -98.091 bonds (distance) P-C4' energy: -105.301 flat angles C4'-P-C4' energy: -137.213 flat angles P-C4'-P energy: -86.077 tors. eta vs tors. theta energy: -171.130 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: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1717.541390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.541390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.897046 (E_RNA) where: Base-Base interactions energy: -1154.423 where: short stacking energy: -492.381 Base-Backbone interact. energy: -2.578 local terms energy: -564.896105 where: bonds (distance) C4'-P energy: -101.096 bonds (distance) P-C4' energy: -117.291 flat angles C4'-P-C4' energy: -113.839 flat angles P-C4'-P energy: -84.250 tors. eta vs tors. theta energy: -148.420 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1664.312273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.560651 (E_RNA) where: Base-Base interactions energy: -1122.905 where: short stacking energy: -476.209 Base-Backbone interact. energy: -1.125 local terms energy: -546.530828 where: bonds (distance) C4'-P energy: -105.595 bonds (distance) P-C4' energy: -95.946 flat angles C4'-P-C4' energy: -128.002 flat angles P-C4'-P energy: -79.911 tors. eta vs tors. theta energy: -137.076 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1570.153977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.153977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.160782 (E_RNA) where: Base-Base interactions energy: -1058.701 where: short stacking energy: -438.880 Base-Backbone interact. energy: 0.964 local terms energy: -516.423807 where: bonds (distance) C4'-P energy: -88.413 bonds (distance) P-C4' energy: -114.274 flat angles C4'-P-C4' energy: -117.944 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -130.036 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: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1539.704123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.704123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.040887 (E_RNA) where: Base-Base interactions energy: -1072.863 where: short stacking energy: -434.042 Base-Backbone interact. energy: -0.235 local terms energy: -471.942549 where: bonds (distance) C4'-P energy: -81.875 bonds (distance) P-C4' energy: -97.014 flat angles C4'-P-C4' energy: -99.613 flat angles P-C4'-P energy: -68.869 tors. eta vs tors. theta energy: -124.571 Dist. restrs. and SS energy: 5.337 (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: 158 Temperature: 0.900000 Total energy: -2211.456170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.456170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.287902 (E_RNA) where: Base-Base interactions energy: -1535.942 where: short stacking energy: -661.645 Base-Backbone interact. energy: -0.164 local terms energy: -677.181647 where: bonds (distance) C4'-P energy: -100.644 bonds (distance) P-C4' energy: -126.045 flat angles C4'-P-C4' energy: -153.010 flat angles P-C4'-P energy: -92.072 tors. eta vs tors. theta energy: -205.411 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: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2159.847805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.847805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.180147 (E_RNA) where: Base-Base interactions energy: -1482.756 where: short stacking energy: -601.115 Base-Backbone interact. energy: -5.240 local terms energy: -678.183951 where: bonds (distance) C4'-P energy: -128.363 bonds (distance) P-C4' energy: -123.061 flat angles C4'-P-C4' energy: -138.539 flat angles P-C4'-P energy: -105.858 tors. eta vs tors. theta energy: -182.363 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2066.148089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.148089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.768598 (E_RNA) where: Base-Base interactions energy: -1432.386 where: short stacking energy: -593.740 Base-Backbone interact. energy: -0.512 local terms energy: -635.870770 where: bonds (distance) C4'-P energy: -99.903 bonds (distance) P-C4' energy: -129.262 flat angles C4'-P-C4' energy: -136.464 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -188.732 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: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2028.355480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.355480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.500823 (E_RNA) where: Base-Base interactions energy: -1413.692 where: short stacking energy: -561.632 Base-Backbone interact. energy: 0.469 local terms energy: -619.278514 where: bonds (distance) C4'-P energy: -110.808 bonds (distance) P-C4' energy: -105.376 flat angles C4'-P-C4' energy: -146.356 flat angles P-C4'-P energy: -93.454 tors. eta vs tors. theta energy: -163.283 Dist. restrs. and SS energy: 4.145 (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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1915.046428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.046428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.168470 (E_RNA) where: Base-Base interactions energy: -1304.956 where: short stacking energy: -552.253 Base-Backbone interact. energy: -3.260 local terms energy: -611.952120 where: bonds (distance) C4'-P energy: -100.772 bonds (distance) P-C4' energy: -111.097 flat angles C4'-P-C4' energy: -131.170 flat angles P-C4'-P energy: -92.630 tors. eta vs tors. theta energy: -176.283 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: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1855.510602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.510602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.705136 (E_RNA) where: Base-Base interactions energy: -1261.454 where: short stacking energy: -530.478 Base-Backbone interact. energy: -1.169 local terms energy: -596.082845 where: bonds (distance) C4'-P energy: -112.411 bonds (distance) P-C4' energy: -109.542 flat angles C4'-P-C4' energy: -130.622 flat angles P-C4'-P energy: -87.500 tors. eta vs tors. theta energy: -156.008 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1728.272151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.272151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.603845 (E_RNA) where: Base-Base interactions energy: -1164.772 where: short stacking energy: -465.321 Base-Backbone interact. energy: -2.013 local terms energy: -563.818358 where: bonds (distance) C4'-P energy: -118.343 bonds (distance) P-C4' energy: -110.096 flat angles C4'-P-C4' energy: -129.024 flat angles P-C4'-P energy: -78.674 tors. eta vs tors. theta energy: -127.681 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1707.174275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.174275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.576637 (E_RNA) where: Base-Base interactions energy: -1159.733 where: short stacking energy: -477.175 Base-Backbone interact. energy: -1.458 local terms energy: -549.385210 where: bonds (distance) C4'-P energy: -113.737 bonds (distance) P-C4' energy: -100.380 flat angles C4'-P-C4' energy: -125.069 flat angles P-C4'-P energy: -63.426 tors. eta vs tors. theta energy: -146.772 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1536.414016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.414016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.444507 (E_RNA) where: Base-Base interactions energy: -1060.827 where: short stacking energy: -423.969 Base-Backbone interact. energy: 3.498 local terms energy: -483.116286 where: bonds (distance) C4'-P energy: -87.716 bonds (distance) P-C4' energy: -116.434 flat angles C4'-P-C4' energy: -102.667 flat angles P-C4'-P energy: -54.802 tors. eta vs tors. theta energy: -121.497 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: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1563.564890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.564890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.589233 (E_RNA) where: Base-Base interactions energy: -1093.829 where: short stacking energy: -453.203 Base-Backbone interact. energy: 2.337 local terms energy: -479.097271 where: bonds (distance) C4'-P energy: -83.199 bonds (distance) P-C4' energy: -78.332 flat angles C4'-P-C4' energy: -117.782 flat angles P-C4'-P energy: -68.709 tors. eta vs tors. theta energy: -131.074 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2229.272955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.272955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.335830 (E_RNA) where: Base-Base interactions energy: -1540.916 where: short stacking energy: -668.231 Base-Backbone interact. energy: -2.920 local terms energy: -686.500312 where: bonds (distance) C4'-P energy: -120.082 bonds (distance) P-C4' energy: -120.797 flat angles C4'-P-C4' energy: -149.806 flat angles P-C4'-P energy: -91.593 tors. eta vs tors. theta energy: -204.223 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2170.361409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.361409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.355129 (E_RNA) where: Base-Base interactions energy: -1530.754 where: short stacking energy: -625.724 Base-Backbone interact. energy: -5.027 local terms energy: -639.573697 where: bonds (distance) C4'-P energy: -115.395 bonds (distance) P-C4' energy: -119.779 flat angles C4'-P-C4' energy: -123.635 flat angles P-C4'-P energy: -83.103 tors. eta vs tors. theta energy: -197.662 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2083.065379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.065379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.959862 (E_RNA) where: Base-Base interactions energy: -1427.810 where: short stacking energy: -602.089 Base-Backbone interact. energy: -1.897 local terms energy: -655.252246 where: bonds (distance) C4'-P energy: -115.813 bonds (distance) P-C4' energy: -123.682 flat angles C4'-P-C4' energy: -134.166 flat angles P-C4'-P energy: -99.601 tors. eta vs tors. theta energy: -181.991 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2059.642073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.642073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.697894 (E_RNA) where: Base-Base interactions energy: -1446.517 where: short stacking energy: -593.721 Base-Backbone interact. energy: -1.794 local terms energy: -615.387213 where: bonds (distance) C4'-P energy: -99.681 bonds (distance) P-C4' energy: -117.146 flat angles C4'-P-C4' energy: -134.317 flat angles P-C4'-P energy: -81.029 tors. eta vs tors. theta energy: -183.215 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1901.588452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.588452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.095239 (E_RNA) where: Base-Base interactions energy: -1299.543 where: short stacking energy: -543.623 Base-Backbone interact. energy: -2.013 local terms energy: -603.539312 where: bonds (distance) C4'-P energy: -103.967 bonds (distance) P-C4' energy: -101.814 flat angles C4'-P-C4' energy: -143.123 flat angles P-C4'-P energy: -80.067 tors. eta vs tors. theta energy: -174.568 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1860.934499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.934499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.757675 (E_RNA) where: Base-Base interactions energy: -1286.281 where: short stacking energy: -521.489 Base-Backbone interact. energy: 1.303 local terms energy: -577.780360 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -108.122 flat angles C4'-P-C4' energy: -120.400 flat angles P-C4'-P energy: -72.695 tors. eta vs tors. theta energy: -168.869 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1815.633150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.633150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.829982 (E_RNA) where: Base-Base interactions energy: -1238.512 where: short stacking energy: -514.063 Base-Backbone interact. energy: 1.348 local terms energy: -583.665615 where: bonds (distance) C4'-P energy: -99.291 bonds (distance) P-C4' energy: -113.070 flat angles C4'-P-C4' energy: -125.522 flat angles P-C4'-P energy: -81.846 tors. eta vs tors. theta energy: -163.936 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1693.034842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.034842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.563819 (E_RNA) where: Base-Base interactions energy: -1187.985 where: short stacking energy: -528.596 Base-Backbone interact. energy: -2.478 local terms energy: -505.101191 where: bonds (distance) C4'-P energy: -83.861 bonds (distance) P-C4' energy: -94.623 flat angles C4'-P-C4' energy: -121.952 flat angles P-C4'-P energy: -60.589 tors. eta vs tors. theta energy: -144.077 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1600.773500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.773500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.227140 (E_RNA) where: Base-Base interactions energy: -1133.328 where: short stacking energy: -462.992 Base-Backbone interact. energy: 3.551 local terms energy: -475.449868 where: bonds (distance) C4'-P energy: -83.950 bonds (distance) P-C4' energy: -89.363 flat angles C4'-P-C4' energy: -105.353 flat angles P-C4'-P energy: -60.759 tors. eta vs tors. theta energy: -136.026 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1566.306401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.306401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.865358 (E_RNA) where: Base-Base interactions energy: -1081.587 where: short stacking energy: -436.596 Base-Backbone interact. energy: -3.256 local terms energy: -490.022598 where: bonds (distance) C4'-P energy: -90.804 bonds (distance) P-C4' energy: -94.556 flat angles C4'-P-C4' energy: -108.424 flat angles P-C4'-P energy: -62.260 tors. eta vs tors. theta energy: -133.979 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: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2270.570898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.570898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.306468 (E_RNA) where: Base-Base interactions energy: -1566.567 where: short stacking energy: -661.557 Base-Backbone interact. energy: -6.547 local terms energy: -700.192809 where: bonds (distance) C4'-P energy: -134.932 bonds (distance) P-C4' energy: -125.706 flat angles C4'-P-C4' energy: -138.947 flat angles P-C4'-P energy: -95.260 tors. eta vs tors. theta energy: -205.348 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2178.336878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.688225 (E_RNA) where: Base-Base interactions energy: -1501.008 where: short stacking energy: -596.969 Base-Backbone interact. energy: -2.253 local terms energy: -678.427049 where: bonds (distance) C4'-P energy: -116.268 bonds (distance) P-C4' energy: -129.836 flat angles C4'-P-C4' energy: -140.279 flat angles P-C4'-P energy: -91.284 tors. eta vs tors. theta energy: -200.760 Dist. restrs. and SS energy: 3.351 (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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2078.646175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.646175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.527205 (E_RNA) where: Base-Base interactions energy: -1445.647 where: short stacking energy: -586.350 Base-Backbone interact. energy: -2.932 local terms energy: -634.947947 where: bonds (distance) C4'-P energy: -116.554 bonds (distance) P-C4' energy: -108.847 flat angles C4'-P-C4' energy: -136.738 flat angles P-C4'-P energy: -87.721 tors. eta vs tors. theta energy: -185.087 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: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2058.868367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.868367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.590470 (E_RNA) where: Base-Base interactions energy: -1437.475 where: short stacking energy: -584.731 Base-Backbone interact. energy: -1.187 local terms energy: -625.928528 where: bonds (distance) C4'-P energy: -105.759 bonds (distance) P-C4' energy: -110.379 flat angles C4'-P-C4' energy: -136.601 flat angles P-C4'-P energy: -94.731 tors. eta vs tors. theta energy: -178.459 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1930.109188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.109188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.751601 (E_RNA) where: Base-Base interactions energy: -1314.313 where: short stacking energy: -556.892 Base-Backbone interact. energy: -1.990 local terms energy: -618.448919 where: bonds (distance) C4'-P energy: -116.846 bonds (distance) P-C4' energy: -128.761 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -85.377 tors. eta vs tors. theta energy: -165.183 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1855.391408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.391408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.826233 (E_RNA) where: Base-Base interactions energy: -1274.294 where: short stacking energy: -539.461 Base-Backbone interact. energy: -1.041 local terms energy: -583.492167 where: bonds (distance) C4'-P energy: -106.664 bonds (distance) P-C4' energy: -109.971 flat angles C4'-P-C4' energy: -122.384 flat angles P-C4'-P energy: -76.205 tors. eta vs tors. theta energy: -168.268 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1740.493846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.409559 (E_RNA) where: Base-Base interactions energy: -1197.260 where: short stacking energy: -502.437 Base-Backbone interact. energy: 0.529 local terms energy: -551.678202 where: bonds (distance) C4'-P energy: -103.088 bonds (distance) P-C4' energy: -111.268 flat angles C4'-P-C4' energy: -117.518 flat angles P-C4'-P energy: -73.039 tors. eta vs tors. theta energy: -146.765 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1744.651837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.651837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.706105 (E_RNA) where: Base-Base interactions energy: -1214.771 where: short stacking energy: -510.388 Base-Backbone interact. energy: 4.405 local terms energy: -538.340623 where: bonds (distance) C4'-P energy: -105.619 bonds (distance) P-C4' energy: -91.830 flat angles C4'-P-C4' energy: -121.121 flat angles P-C4'-P energy: -65.823 tors. eta vs tors. theta energy: -153.947 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: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1559.154261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.937742 (E_RNA) where: Base-Base interactions energy: -1046.094 where: short stacking energy: -429.976 Base-Backbone interact. energy: -3.156 local terms energy: -516.686917 where: bonds (distance) C4'-P energy: -91.825 bonds (distance) P-C4' energy: -108.353 flat angles C4'-P-C4' energy: -111.309 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -122.351 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: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1524.781889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.781889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.232494 (E_RNA) where: Base-Base interactions energy: -1047.757 where: short stacking energy: -418.042 Base-Backbone interact. energy: -0.882 local terms energy: -482.593482 where: bonds (distance) C4'-P energy: -104.303 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -106.564 flat angles P-C4'-P energy: -66.988 tors. eta vs tors. theta energy: -124.562 Dist. restrs. and SS energy: 6.451 (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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2229.282888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.282888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.810120 (E_RNA) where: Base-Base interactions energy: -1536.187 where: short stacking energy: -649.068 Base-Backbone interact. energy: -2.281 local terms energy: -693.342250 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -115.177 flat angles C4'-P-C4' energy: -141.739 flat angles P-C4'-P energy: -102.768 tors. eta vs tors. theta energy: -200.888 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2123.931836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.931836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.285250 (E_RNA) where: Base-Base interactions energy: -1466.204 where: short stacking energy: -586.533 Base-Backbone interact. energy: -2.916 local terms energy: -659.165631 where: bonds (distance) C4'-P energy: -130.469 bonds (distance) P-C4' energy: -108.105 flat angles C4'-P-C4' energy: -136.465 flat angles P-C4'-P energy: -103.958 tors. eta vs tors. theta energy: -180.168 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: 3, replica: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2137.456258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.456258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.904901 (E_RNA) where: Base-Base interactions energy: -1461.679 where: short stacking energy: -618.947 Base-Backbone interact. energy: -2.998 local terms energy: -677.227461 where: bonds (distance) C4'-P energy: -115.261 bonds (distance) P-C4' energy: -120.199 flat angles C4'-P-C4' energy: -148.532 flat angles P-C4'-P energy: -102.456 tors. eta vs tors. theta energy: -190.779 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2052.947957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.947957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.702188 (E_RNA) where: Base-Base interactions energy: -1426.227 where: short stacking energy: -596.974 Base-Backbone interact. energy: 0.842 local terms energy: -632.316799 where: bonds (distance) C4'-P energy: -107.280 bonds (distance) P-C4' energy: -126.900 flat angles C4'-P-C4' energy: -126.562 flat angles P-C4'-P energy: -86.476 tors. eta vs tors. theta energy: -185.098 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1891.503882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.503882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.796082 (E_RNA) where: Base-Base interactions energy: -1321.854 where: short stacking energy: -533.822 Base-Backbone interact. energy: 3.172 local terms energy: -576.113389 where: bonds (distance) C4'-P energy: -98.346 bonds (distance) P-C4' energy: -115.809 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -79.236 tors. eta vs tors. theta energy: -162.572 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1901.185806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.185806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.926844 (E_RNA) where: Base-Base interactions energy: -1304.844 where: short stacking energy: -539.276 Base-Backbone interact. energy: -3.011 local terms energy: -598.071766 where: bonds (distance) C4'-P energy: -108.745 bonds (distance) P-C4' energy: -122.566 flat angles C4'-P-C4' energy: -120.392 flat angles P-C4'-P energy: -80.652 tors. eta vs tors. theta energy: -165.716 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1732.323224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.323224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.264622 (E_RNA) where: Base-Base interactions energy: -1167.853 where: short stacking energy: -486.576 Base-Backbone interact. energy: 0.069 local terms energy: -566.481036 where: bonds (distance) C4'-P energy: -108.312 bonds (distance) P-C4' energy: -108.100 flat angles C4'-P-C4' energy: -119.553 flat angles P-C4'-P energy: -74.281 tors. eta vs tors. theta energy: -156.235 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1760.840952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.840952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.673012 (E_RNA) where: Base-Base interactions energy: -1218.324 where: short stacking energy: -492.410 Base-Backbone interact. energy: -2.687 local terms energy: -543.662128 where: bonds (distance) C4'-P energy: -92.348 bonds (distance) P-C4' energy: -92.643 flat angles C4'-P-C4' energy: -128.680 flat angles P-C4'-P energy: -73.524 tors. eta vs tors. theta energy: -156.468 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: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1590.468795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.468795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.246846 (E_RNA) where: Base-Base interactions energy: -1075.415 where: short stacking energy: -431.083 Base-Backbone interact. energy: -1.807 local terms energy: -518.024583 where: bonds (distance) C4'-P energy: -97.993 bonds (distance) P-C4' energy: -86.652 flat angles C4'-P-C4' energy: -109.203 flat angles P-C4'-P energy: -91.545 tors. eta vs tors. theta energy: -132.632 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1583.700352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.700352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.718439 (E_RNA) where: Base-Base interactions energy: -1058.635 where: short stacking energy: -446.251 Base-Backbone interact. energy: -3.756 local terms energy: -528.327332 where: bonds (distance) C4'-P energy: -96.361 bonds (distance) P-C4' energy: -104.584 flat angles C4'-P-C4' energy: -132.243 flat angles P-C4'-P energy: -64.806 tors. eta vs tors. theta energy: -130.334 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2223.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.318943 (E_RNA) where: Base-Base interactions energy: -1532.136 where: short stacking energy: -651.335 Base-Backbone interact. energy: -3.593 local terms energy: -690.589752 where: bonds (distance) C4'-P energy: -117.783 bonds (distance) P-C4' energy: -124.106 flat angles C4'-P-C4' energy: -144.963 flat angles P-C4'-P energy: -93.530 tors. eta vs tors. theta energy: -210.208 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: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2171.850657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.850657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.524163 (E_RNA) where: Base-Base interactions energy: -1497.239 where: short stacking energy: -607.259 Base-Backbone interact. energy: -1.422 local terms energy: -677.862978 where: bonds (distance) C4'-P energy: -121.116 bonds (distance) P-C4' energy: -132.337 flat angles C4'-P-C4' energy: -137.355 flat angles P-C4'-P energy: -96.082 tors. eta vs tors. theta energy: -190.973 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2072.800369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.800369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.500123 (E_RNA) where: Base-Base interactions energy: -1432.827 where: short stacking energy: -591.993 Base-Backbone interact. energy: -0.857 local terms energy: -641.816030 where: bonds (distance) C4'-P energy: -116.160 bonds (distance) P-C4' energy: -98.426 flat angles C4'-P-C4' energy: -139.165 flat angles P-C4'-P energy: -92.889 tors. eta vs tors. theta energy: -195.176 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: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2020.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.160741 (E_RNA) where: Base-Base interactions energy: -1397.247 where: short stacking energy: -592.271 Base-Backbone interact. energy: -0.701 local terms energy: -626.212719 where: bonds (distance) C4'-P energy: -110.565 bonds (distance) P-C4' energy: -116.620 flat angles C4'-P-C4' energy: -126.135 flat angles P-C4'-P energy: -90.713 tors. eta vs tors. theta energy: -182.180 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1887.705237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.705237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.957263 (E_RNA) where: Base-Base interactions energy: -1303.529 where: short stacking energy: -520.403 Base-Backbone interact. energy: -1.487 local terms energy: -585.940636 where: bonds (distance) C4'-P energy: -92.601 bonds (distance) P-C4' energy: -131.916 flat angles C4'-P-C4' energy: -128.981 flat angles P-C4'-P energy: -66.311 tors. eta vs tors. theta energy: -166.133 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1840.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.921214 (E_RNA) where: Base-Base interactions energy: -1259.391 where: short stacking energy: -514.980 Base-Backbone interact. energy: -2.990 local terms energy: -581.540351 where: bonds (distance) C4'-P energy: -103.172 bonds (distance) P-C4' energy: -117.973 flat angles C4'-P-C4' energy: -115.625 flat angles P-C4'-P energy: -91.031 tors. eta vs tors. theta energy: -153.739 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: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1744.346871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.346871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.318198 (E_RNA) where: Base-Base interactions energy: -1172.771 where: short stacking energy: -481.244 Base-Backbone interact. energy: 1.218 local terms energy: -575.765360 where: bonds (distance) C4'-P energy: -114.997 bonds (distance) P-C4' energy: -119.991 flat angles C4'-P-C4' energy: -119.346 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -150.000 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1700.501618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.501618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.961061 (E_RNA) where: Base-Base interactions energy: -1181.494 where: short stacking energy: -518.250 Base-Backbone interact. energy: -1.172 local terms energy: -522.294643 where: bonds (distance) C4'-P energy: -99.791 bonds (distance) P-C4' energy: -88.795 flat angles C4'-P-C4' energy: -105.187 flat angles P-C4'-P energy: -73.811 tors. eta vs tors. theta energy: -154.712 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1616.125571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.125571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.337554 (E_RNA) where: Base-Base interactions energy: -1107.844 where: short stacking energy: -459.438 Base-Backbone interact. energy: 2.138 local terms energy: -513.631326 where: bonds (distance) C4'-P energy: -96.094 bonds (distance) P-C4' energy: -101.109 flat angles C4'-P-C4' energy: -104.058 flat angles P-C4'-P energy: -78.053 tors. eta vs tors. theta energy: -134.317 Dist. restrs. and SS energy: 3.212 (S_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: 162 Temperature: 1.350000 Total energy: -1513.183696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.183696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.908886 (E_RNA) where: Base-Base interactions energy: -1037.904 where: short stacking energy: -450.185 Base-Backbone interact. energy: -1.908 local terms energy: -488.096581 where: bonds (distance) C4'-P energy: -91.029 bonds (distance) P-C4' energy: -93.704 flat angles C4'-P-C4' energy: -117.262 flat angles P-C4'-P energy: -67.956 tors. eta vs tors. theta energy: -118.146 Dist. restrs. and SS energy: 14.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2217.396080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.396080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.193335 (E_RNA) where: Base-Base interactions energy: -1510.569 where: short stacking energy: -658.666 Base-Backbone interact. energy: -1.434 local terms energy: -706.190121 where: bonds (distance) C4'-P energy: -119.593 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -142.540 flat angles P-C4'-P energy: -96.338 tors. eta vs tors. theta energy: -214.574 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2134.669631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.669631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.843206 (E_RNA) where: Base-Base interactions energy: -1490.037 where: short stacking energy: -625.334 Base-Backbone interact. energy: -0.810 local terms energy: -648.996386 where: bonds (distance) C4'-P energy: -125.947 bonds (distance) P-C4' energy: -114.021 flat angles C4'-P-C4' energy: -132.397 flat angles P-C4'-P energy: -92.926 tors. eta vs tors. theta energy: -183.705 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2086.674804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.674804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.017968 (E_RNA) where: Base-Base interactions energy: -1461.933 where: short stacking energy: -613.216 Base-Backbone interact. energy: 1.104 local terms energy: -629.188379 where: bonds (distance) C4'-P energy: -108.718 bonds (distance) P-C4' energy: -110.866 flat angles C4'-P-C4' energy: -132.783 flat angles P-C4'-P energy: -90.713 tors. eta vs tors. theta energy: -186.109 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2037.046228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.046228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.087338 (E_RNA) where: Base-Base interactions energy: -1411.881 where: short stacking energy: -598.635 Base-Backbone interact. energy: -2.361 local terms energy: -627.845120 where: bonds (distance) C4'-P energy: -96.937 bonds (distance) P-C4' energy: -129.530 flat angles C4'-P-C4' energy: -126.348 flat angles P-C4'-P energy: -80.771 tors. eta vs tors. theta energy: -194.259 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1875.719820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.719820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.586528 (E_RNA) where: Base-Base interactions energy: -1297.193 where: short stacking energy: -539.838 Base-Backbone interact. energy: -1.797 local terms energy: -580.597108 where: bonds (distance) C4'-P energy: -106.453 bonds (distance) P-C4' energy: -103.812 flat angles C4'-P-C4' energy: -121.188 flat angles P-C4'-P energy: -77.328 tors. eta vs tors. theta energy: -171.816 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: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1852.249478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.249478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.392880 (E_RNA) where: Base-Base interactions energy: -1271.497 where: short stacking energy: -529.289 Base-Backbone interact. energy: 0.830 local terms energy: -584.725263 where: bonds (distance) C4'-P energy: -114.315 bonds (distance) P-C4' energy: -107.244 flat angles C4'-P-C4' energy: -113.884 flat angles P-C4'-P energy: -77.361 tors. eta vs tors. theta energy: -171.922 Dist. restrs. and SS energy: 3.143 (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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1746.937084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.937084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.428949 (E_RNA) where: Base-Base interactions energy: -1213.354 where: short stacking energy: -502.929 Base-Backbone interact. energy: -2.448 local terms energy: -535.626726 where: bonds (distance) C4'-P energy: -107.985 bonds (distance) P-C4' energy: -99.553 flat angles C4'-P-C4' energy: -122.352 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -132.880 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1719.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.114279 (E_RNA) where: Base-Base interactions energy: -1185.278 where: short stacking energy: -498.002 Base-Backbone interact. energy: 0.858 local terms energy: -537.694564 where: bonds (distance) C4'-P energy: -103.259 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -126.109 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -154.426 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1585.172008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.172008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.145867 (E_RNA) where: Base-Base interactions energy: -1077.510 where: short stacking energy: -445.799 Base-Backbone interact. energy: 1.462 local terms energy: -518.097422 where: bonds (distance) C4'-P energy: -106.180 bonds (distance) P-C4' energy: -95.398 flat angles C4'-P-C4' energy: -110.137 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -129.974 Dist. restrs. and SS energy: 8.974 (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: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1501.847163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.847163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.869258 (E_RNA) where: Base-Base interactions energy: -1089.971 where: short stacking energy: -438.598 Base-Backbone interact. energy: 2.869 local terms energy: -418.767315 where: bonds (distance) C4'-P energy: -86.225 bonds (distance) P-C4' energy: -56.962 flat angles C4'-P-C4' energy: -94.249 flat angles P-C4'-P energy: -65.477 tors. eta vs tors. theta energy: -115.854 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2247.237394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.237394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.349056 (E_RNA) where: Base-Base interactions energy: -1524.341 where: short stacking energy: -668.336 Base-Backbone interact. energy: -4.283 local terms energy: -720.725235 where: bonds (distance) C4'-P energy: -126.485 bonds (distance) P-C4' energy: -122.755 flat angles C4'-P-C4' energy: -144.738 flat angles P-C4'-P energy: -112.424 tors. eta vs tors. theta energy: -214.323 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2161.046355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.046355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.519774 (E_RNA) where: Base-Base interactions energy: -1491.216 where: short stacking energy: -637.596 Base-Backbone interact. energy: -2.150 local terms energy: -674.153648 where: bonds (distance) C4'-P energy: -117.870 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -149.757 flat angles P-C4'-P energy: -98.338 tors. eta vs tors. theta energy: -187.469 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2111.823820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.823820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.050326 (E_RNA) where: Base-Base interactions energy: -1467.477 where: short stacking energy: -597.799 Base-Backbone interact. energy: -0.988 local terms energy: -644.585608 where: bonds (distance) C4'-P energy: -118.105 bonds (distance) P-C4' energy: -121.152 flat angles C4'-P-C4' energy: -140.990 flat angles P-C4'-P energy: -76.674 tors. eta vs tors. theta energy: -187.665 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2032.865524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.865524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.090334 (E_RNA) where: Base-Base interactions energy: -1399.705 where: short stacking energy: -587.221 Base-Backbone interact. energy: -4.165 local terms energy: -631.220310 where: bonds (distance) C4'-P energy: -124.972 bonds (distance) P-C4' energy: -99.868 flat angles C4'-P-C4' energy: -133.294 flat angles P-C4'-P energy: -84.289 tors. eta vs tors. theta energy: -188.798 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1857.594187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.594187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.794576 (E_RNA) where: Base-Base interactions energy: -1269.926 where: short stacking energy: -534.074 Base-Backbone interact. energy: -1.752 local terms energy: -589.116587 where: bonds (distance) C4'-P energy: -101.691 bonds (distance) P-C4' energy: -107.827 flat angles C4'-P-C4' energy: -131.508 flat angles P-C4'-P energy: -80.691 tors. eta vs tors. theta energy: -167.399 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1810.620838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.620838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.992614 (E_RNA) where: Base-Base interactions energy: -1237.524 where: short stacking energy: -517.824 Base-Backbone interact. energy: 0.122 local terms energy: -576.590095 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -124.428 flat angles C4'-P-C4' energy: -119.903 flat angles P-C4'-P energy: -75.264 tors. eta vs tors. theta energy: -151.146 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1761.143872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.143872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.260469 (E_RNA) where: Base-Base interactions energy: -1178.664 where: short stacking energy: -477.728 Base-Backbone interact. energy: -2.337 local terms energy: -582.259233 where: bonds (distance) C4'-P energy: -101.258 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -118.935 flat angles P-C4'-P energy: -83.438 tors. eta vs tors. theta energy: -157.400 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1738.437377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.437377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.949446 (E_RNA) where: Base-Base interactions energy: -1170.662 where: short stacking energy: -519.690 Base-Backbone interact. energy: -4.161 local terms energy: -570.126548 where: bonds (distance) C4'-P energy: -105.051 bonds (distance) P-C4' energy: -91.541 flat angles C4'-P-C4' energy: -124.407 flat angles P-C4'-P energy: -83.828 tors. eta vs tors. theta energy: -165.299 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1615.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.105538 (E_RNA) where: Base-Base interactions energy: -1099.085 where: short stacking energy: -467.599 Base-Backbone interact. energy: -2.466 local terms energy: -521.555293 where: bonds (distance) C4'-P energy: -88.174 bonds (distance) P-C4' energy: -98.988 flat angles C4'-P-C4' energy: -110.769 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: -156.986 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1466.165313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.165313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.610745 (E_RNA) where: Base-Base interactions energy: -1013.665 where: short stacking energy: -414.238 Base-Backbone interact. energy: -0.325 local terms energy: -455.620527 where: bonds (distance) C4'-P energy: -84.525 bonds (distance) P-C4' energy: -92.097 flat angles C4'-P-C4' energy: -97.510 flat angles P-C4'-P energy: -71.920 tors. eta vs tors. theta energy: -109.570 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: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2220.006477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.006477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.393731 (E_RNA) where: Base-Base interactions energy: -1522.537 where: short stacking energy: -653.830 Base-Backbone interact. energy: 1.538 local terms energy: -701.394300 where: bonds (distance) C4'-P energy: -116.667 bonds (distance) P-C4' energy: -125.883 flat angles C4'-P-C4' energy: -148.073 flat angles P-C4'-P energy: -94.208 tors. eta vs tors. theta energy: -216.563 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2146.187071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.187071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.390738 (E_RNA) where: Base-Base interactions energy: -1489.052 where: short stacking energy: -615.617 Base-Backbone interact. energy: -2.215 local terms energy: -659.124616 where: bonds (distance) C4'-P energy: -121.919 bonds (distance) P-C4' energy: -115.840 flat angles C4'-P-C4' energy: -149.319 flat angles P-C4'-P energy: -89.526 tors. eta vs tors. theta energy: -182.520 Dist. restrs. and SS energy: 4.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2046.566097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.566097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.485210 (E_RNA) where: Base-Base interactions energy: -1417.838 where: short stacking energy: -565.946 Base-Backbone interact. energy: -2.290 local terms energy: -628.357302 where: bonds (distance) C4'-P energy: -109.971 bonds (distance) P-C4' energy: -121.374 flat angles C4'-P-C4' energy: -125.418 flat angles P-C4'-P energy: -99.839 tors. eta vs tors. theta energy: -171.755 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2064.925161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.925161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.920270 (E_RNA) where: Base-Base interactions energy: -1423.301 where: short stacking energy: -576.720 Base-Backbone interact. energy: -2.539 local terms energy: -642.080713 where: bonds (distance) C4'-P energy: -116.377 bonds (distance) P-C4' energy: -123.810 flat angles C4'-P-C4' energy: -133.002 flat angles P-C4'-P energy: -82.863 tors. eta vs tors. theta energy: -186.029 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1862.081526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.081526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.325037 (E_RNA) where: Base-Base interactions energy: -1246.790 where: short stacking energy: -523.499 Base-Backbone interact. energy: -0.441 local terms energy: -617.094446 where: bonds (distance) C4'-P energy: -118.784 bonds (distance) P-C4' energy: -124.707 flat angles C4'-P-C4' energy: -135.820 flat angles P-C4'-P energy: -77.431 tors. eta vs tors. theta energy: -160.352 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: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1842.496131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.496131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.341322 (E_RNA) where: Base-Base interactions energy: -1237.424 where: short stacking energy: -526.672 Base-Backbone interact. energy: -2.252 local terms energy: -608.666079 where: bonds (distance) C4'-P energy: -119.849 bonds (distance) P-C4' energy: -122.991 flat angles C4'-P-C4' energy: -127.373 flat angles P-C4'-P energy: -75.464 tors. eta vs tors. theta energy: -162.989 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1781.657024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.657024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.642578 (E_RNA) where: Base-Base interactions energy: -1214.088 where: short stacking energy: -519.270 Base-Backbone interact. energy: -3.325 local terms energy: -567.229534 where: bonds (distance) C4'-P energy: -97.010 bonds (distance) P-C4' energy: -110.956 flat angles C4'-P-C4' energy: -116.826 flat angles P-C4'-P energy: -74.488 tors. eta vs tors. theta energy: -167.950 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: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1642.783229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.783229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.736887 (E_RNA) where: Base-Base interactions energy: -1102.555 where: short stacking energy: -467.982 Base-Backbone interact. energy: 1.583 local terms energy: -544.764951 where: bonds (distance) C4'-P energy: -109.361 bonds (distance) P-C4' energy: -93.460 flat angles C4'-P-C4' energy: -113.623 flat angles P-C4'-P energy: -88.960 tors. eta vs tors. theta energy: -139.360 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1604.606137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.606137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.423338 (E_RNA) where: Base-Base interactions energy: -1096.825 where: short stacking energy: -463.013 Base-Backbone interact. energy: -0.198 local terms energy: -514.400238 where: bonds (distance) C4'-P energy: -107.406 bonds (distance) P-C4' energy: -104.188 flat angles C4'-P-C4' energy: -96.322 flat angles P-C4'-P energy: -62.127 tors. eta vs tors. theta energy: -144.356 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1450.336051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.336051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.588745 (E_RNA) where: Base-Base interactions energy: -976.157 where: short stacking energy: -405.608 Base-Backbone interact. energy: -2.596 local terms energy: -479.835116 where: bonds (distance) C4'-P energy: -94.733 bonds (distance) P-C4' energy: -100.722 flat angles C4'-P-C4' energy: -113.189 flat angles P-C4'-P energy: -65.288 tors. eta vs tors. theta energy: -105.902 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2235.203899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.203899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.310817 (E_RNA) where: Base-Base interactions energy: -1529.846 where: short stacking energy: -659.507 Base-Backbone interact. energy: -1.499 local terms energy: -704.965474 where: bonds (distance) C4'-P energy: -126.028 bonds (distance) P-C4' energy: -116.086 flat angles C4'-P-C4' energy: -147.597 flat angles P-C4'-P energy: -98.657 tors. eta vs tors. theta energy: -216.598 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2169.546380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.546380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.671819 (E_RNA) where: Base-Base interactions energy: -1508.959 where: short stacking energy: -593.395 Base-Backbone interact. energy: -4.887 local terms energy: -662.825852 where: bonds (distance) C4'-P energy: -115.542 bonds (distance) P-C4' energy: -123.828 flat angles C4'-P-C4' energy: -143.774 flat angles P-C4'-P energy: -100.765 tors. eta vs tors. theta energy: -178.917 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2138.364462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.364462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.334240 (E_RNA) where: Base-Base interactions energy: -1467.596 where: short stacking energy: -617.760 Base-Backbone interact. energy: 1.802 local terms energy: -673.540710 where: bonds (distance) C4'-P energy: -125.156 bonds (distance) P-C4' energy: -120.077 flat angles C4'-P-C4' energy: -123.958 flat angles P-C4'-P energy: -99.123 tors. eta vs tors. theta energy: -205.228 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2020.746848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.746848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.713887 (E_RNA) where: Base-Base interactions energy: -1383.796 where: short stacking energy: -572.392 Base-Backbone interact. energy: -1.510 local terms energy: -636.407046 where: bonds (distance) C4'-P energy: -113.861 bonds (distance) P-C4' energy: -116.368 flat angles C4'-P-C4' energy: -135.882 flat angles P-C4'-P energy: -83.948 tors. eta vs tors. theta energy: -186.349 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1983.919125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.919125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.682397 (E_RNA) where: Base-Base interactions energy: -1372.459 where: short stacking energy: -562.772 Base-Backbone interact. energy: -1.580 local terms energy: -613.643402 where: bonds (distance) C4'-P energy: -125.200 bonds (distance) P-C4' energy: -110.254 flat angles C4'-P-C4' energy: -113.342 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -171.994 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1809.982494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.982494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.187893 (E_RNA) where: Base-Base interactions energy: -1251.675 where: short stacking energy: -523.999 Base-Backbone interact. energy: -2.195 local terms energy: -561.318154 where: bonds (distance) C4'-P energy: -97.031 bonds (distance) P-C4' energy: -102.100 flat angles C4'-P-C4' energy: -129.619 flat angles P-C4'-P energy: -71.156 tors. eta vs tors. theta energy: -161.411 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1750.169364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.169364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.201273 (E_RNA) where: Base-Base interactions energy: -1188.553 where: short stacking energy: -523.468 Base-Backbone interact. energy: -0.030 local terms energy: -565.617910 where: bonds (distance) C4'-P energy: -102.671 bonds (distance) P-C4' energy: -106.851 flat angles C4'-P-C4' energy: -133.753 flat angles P-C4'-P energy: -65.050 tors. eta vs tors. theta energy: -157.294 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1620.851061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.851061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.189375 (E_RNA) where: Base-Base interactions energy: -1126.967 where: short stacking energy: -463.768 Base-Backbone interact. energy: 0.503 local terms energy: -498.724735 where: bonds (distance) C4'-P energy: -109.275 bonds (distance) P-C4' energy: -87.304 flat angles C4'-P-C4' energy: -104.718 flat angles P-C4'-P energy: -70.899 tors. eta vs tors. theta energy: -126.529 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1564.438884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.438884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.489088 (E_RNA) where: Base-Base interactions energy: -1066.391 where: short stacking energy: -439.665 Base-Backbone interact. energy: -0.033 local terms energy: -506.064414 where: bonds (distance) C4'-P energy: -85.371 bonds (distance) P-C4' energy: -98.278 flat angles C4'-P-C4' energy: -118.792 flat angles P-C4'-P energy: -74.006 tors. eta vs tors. theta energy: -129.617 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1483.421242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.421242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.944337 (E_RNA) where: Base-Base interactions energy: -1021.836 where: short stacking energy: -406.364 Base-Backbone interact. energy: -2.951 local terms energy: -466.157531 where: bonds (distance) C4'-P energy: -94.559 bonds (distance) P-C4' energy: -96.638 flat angles C4'-P-C4' energy: -115.784 flat angles P-C4'-P energy: -57.482 tors. eta vs tors. theta energy: -101.694 Dist. restrs. and SS energy: 7.523 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2205.766799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.766799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.109433 (E_RNA) where: Base-Base interactions energy: -1518.536 where: short stacking energy: -661.386 Base-Backbone interact. energy: -4.438 local terms energy: -685.135691 where: bonds (distance) C4'-P energy: -117.918 bonds (distance) P-C4' energy: -118.057 flat angles C4'-P-C4' energy: -155.035 flat angles P-C4'-P energy: -86.168 tors. eta vs tors. theta energy: -207.958 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2140.722591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.722591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.717961 (E_RNA) where: Base-Base interactions energy: -1451.046 where: short stacking energy: -608.152 Base-Backbone interact. energy: -4.147 local terms energy: -689.524823 where: bonds (distance) C4'-P energy: -124.784 bonds (distance) P-C4' energy: -132.505 flat angles C4'-P-C4' energy: -135.985 flat angles P-C4'-P energy: -102.270 tors. eta vs tors. theta energy: -193.980 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: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2122.642633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.642633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.622643 (E_RNA) where: Base-Base interactions energy: -1499.621 where: short stacking energy: -593.514 Base-Backbone interact. energy: 0.609 local terms energy: -629.610563 where: bonds (distance) C4'-P energy: -104.363 bonds (distance) P-C4' energy: -106.463 flat angles C4'-P-C4' energy: -140.044 flat angles P-C4'-P energy: -96.560 tors. eta vs tors. theta energy: -182.180 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: 4, replica: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1967.300308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.300308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.452530 (E_RNA) where: Base-Base interactions energy: -1366.761 where: short stacking energy: -541.322 Base-Backbone interact. energy: 0.721 local terms energy: -604.412805 where: bonds (distance) C4'-P energy: -124.742 bonds (distance) P-C4' energy: -105.141 flat angles C4'-P-C4' energy: -121.214 flat angles P-C4'-P energy: -75.453 tors. eta vs tors. theta energy: -177.864 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1952.049419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.049419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.907577 (E_RNA) where: Base-Base interactions energy: -1345.965 where: short stacking energy: -552.871 Base-Backbone interact. energy: 0.316 local terms energy: -609.257897 where: bonds (distance) C4'-P energy: -106.646 bonds (distance) P-C4' energy: -116.893 flat angles C4'-P-C4' energy: -128.573 flat angles P-C4'-P energy: -92.918 tors. eta vs tors. theta energy: -164.228 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1807.887930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.887930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.528765 (E_RNA) where: Base-Base interactions energy: -1209.076 where: short stacking energy: -510.209 Base-Backbone interact. energy: -2.648 local terms energy: -599.805543 where: bonds (distance) C4'-P energy: -112.906 bonds (distance) P-C4' energy: -119.674 flat angles C4'-P-C4' energy: -126.255 flat angles P-C4'-P energy: -87.470 tors. eta vs tors. theta energy: -153.501 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: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1737.999224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.159279 (E_RNA) where: Base-Base interactions energy: -1185.634 where: short stacking energy: -501.263 Base-Backbone interact. energy: -1.419 local terms energy: -553.106674 where: bonds (distance) C4'-P energy: -87.299 bonds (distance) P-C4' energy: -106.468 flat angles C4'-P-C4' energy: -118.108 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -166.600 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1608.220552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.220552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.238952 (E_RNA) where: Base-Base interactions energy: -1100.055 where: short stacking energy: -444.592 Base-Backbone interact. energy: -3.991 local terms energy: -507.192437 where: bonds (distance) C4'-P energy: -99.276 bonds (distance) P-C4' energy: -100.128 flat angles C4'-P-C4' energy: -113.626 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -124.875 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: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1535.345365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.345365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.974776 (E_RNA) where: Base-Base interactions energy: -1057.018 where: short stacking energy: -443.033 Base-Backbone interact. energy: -0.194 local terms energy: -485.762633 where: bonds (distance) C4'-P energy: -80.183 bonds (distance) P-C4' energy: -99.330 flat angles C4'-P-C4' energy: -117.849 flat angles P-C4'-P energy: -64.284 tors. eta vs tors. theta energy: -124.117 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1453.740551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.740551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.276679 (E_RNA) where: Base-Base interactions energy: -976.568 where: short stacking energy: -398.045 Base-Backbone interact. energy: 2.592 local terms energy: -494.301545 where: bonds (distance) C4'-P energy: -97.357 bonds (distance) P-C4' energy: -116.791 flat angles C4'-P-C4' energy: -103.940 flat angles P-C4'-P energy: -61.749 tors. eta vs tors. theta energy: -114.464 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2205.337504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.337504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.098352 (E_RNA) where: Base-Base interactions energy: -1524.805 where: short stacking energy: -638.906 Base-Backbone interact. energy: -1.860 local terms energy: -680.434053 where: bonds (distance) C4'-P energy: -115.515 bonds (distance) P-C4' energy: -135.195 flat angles C4'-P-C4' energy: -140.954 flat angles P-C4'-P energy: -83.175 tors. eta vs tors. theta energy: -205.595 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2158.976904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.976904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.487791 (E_RNA) where: Base-Base interactions energy: -1503.043 where: short stacking energy: -631.207 Base-Backbone interact. energy: -3.591 local terms energy: -654.853258 where: bonds (distance) C4'-P energy: -107.756 bonds (distance) P-C4' energy: -121.861 flat angles C4'-P-C4' energy: -137.048 flat angles P-C4'-P energy: -91.367 tors. eta vs tors. theta energy: -196.821 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2104.602893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.602893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.912384 (E_RNA) where: Base-Base interactions energy: -1475.625 where: short stacking energy: -608.230 Base-Backbone interact. energy: 1.043 local terms energy: -633.330126 where: bonds (distance) C4'-P energy: -115.642 bonds (distance) P-C4' energy: -127.154 flat angles C4'-P-C4' energy: -134.221 flat angles P-C4'-P energy: -82.716 tors. eta vs tors. theta energy: -173.597 Dist. restrs. and SS energy: 3.309 (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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2015.821253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.821253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.692011 (E_RNA) where: Base-Base interactions energy: -1399.368 where: short stacking energy: -586.828 Base-Backbone interact. energy: -1.074 local terms energy: -618.249739 where: bonds (distance) C4'-P energy: -122.509 bonds (distance) P-C4' energy: -126.104 flat angles C4'-P-C4' energy: -109.914 flat angles P-C4'-P energy: -79.079 tors. eta vs tors. theta energy: -180.644 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1936.402342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.402342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.064384 (E_RNA) where: Base-Base interactions energy: -1353.627 where: short stacking energy: -557.787 Base-Backbone interact. energy: -3.165 local terms energy: -584.272416 where: bonds (distance) C4'-P energy: -76.727 bonds (distance) P-C4' energy: -116.940 flat angles C4'-P-C4' energy: -126.474 flat angles P-C4'-P energy: -90.795 tors. eta vs tors. theta energy: -173.336 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1802.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.751903 (E_RNA) where: Base-Base interactions energy: -1229.908 where: short stacking energy: -538.417 Base-Backbone interact. energy: -2.403 local terms energy: -573.441154 where: bonds (distance) C4'-P energy: -101.334 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -135.495 flat angles P-C4'-P energy: -72.108 tors. eta vs tors. theta energy: -162.398 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1775.947172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.947172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.562977 (E_RNA) where: Base-Base interactions energy: -1205.172 where: short stacking energy: -485.254 Base-Backbone interact. energy: -1.811 local terms energy: -571.580532 where: bonds (distance) C4'-P energy: -105.084 bonds (distance) P-C4' energy: -104.365 flat angles C4'-P-C4' energy: -120.956 flat angles P-C4'-P energy: -81.352 tors. eta vs tors. theta energy: -159.823 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1700.329527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.329527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.759737 (E_RNA) where: Base-Base interactions energy: -1169.350 where: short stacking energy: -502.954 Base-Backbone interact. energy: -3.401 local terms energy: -530.008509 where: bonds (distance) C4'-P energy: -104.655 bonds (distance) P-C4' energy: -92.547 flat angles C4'-P-C4' energy: -117.140 flat angles P-C4'-P energy: -69.646 tors. eta vs tors. theta energy: -146.020 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: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1597.289461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.289461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.993511 (E_RNA) where: Base-Base interactions energy: -1096.372 where: short stacking energy: -435.820 Base-Backbone interact. energy: -1.071 local terms energy: -504.550980 where: bonds (distance) C4'-P energy: -109.545 bonds (distance) P-C4' energy: -84.580 flat angles C4'-P-C4' energy: -111.193 flat angles P-C4'-P energy: -71.125 tors. eta vs tors. theta energy: -128.109 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1487.928589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.928589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.943885 (E_RNA) where: Base-Base interactions energy: -1029.757 where: short stacking energy: -426.797 Base-Backbone interact. energy: -0.392 local terms energy: -463.794933 where: bonds (distance) C4'-P energy: -102.589 bonds (distance) P-C4' energy: -96.318 flat angles C4'-P-C4' energy: -93.970 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -111.300 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2216.626179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.626179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.553274 (E_RNA) where: Base-Base interactions energy: -1532.895 where: short stacking energy: -632.087 Base-Backbone interact. energy: -2.486 local terms energy: -683.171589 where: bonds (distance) C4'-P energy: -109.091 bonds (distance) P-C4' energy: -130.461 flat angles C4'-P-C4' energy: -139.067 flat angles P-C4'-P energy: -108.562 tors. eta vs tors. theta energy: -195.991 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2147.544016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.544016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.577827 (E_RNA) where: Base-Base interactions energy: -1467.580 where: short stacking energy: -619.026 Base-Backbone interact. energy: -3.070 local terms energy: -679.927341 where: bonds (distance) C4'-P energy: -119.693 bonds (distance) P-C4' energy: -120.347 flat angles C4'-P-C4' energy: -141.464 flat angles P-C4'-P energy: -97.980 tors. eta vs tors. theta energy: -200.443 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2090.240162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.240162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.913984 (E_RNA) where: Base-Base interactions energy: -1454.001 where: short stacking energy: -578.619 Base-Backbone interact. energy: -4.571 local terms energy: -633.342085 where: bonds (distance) C4'-P energy: -103.301 bonds (distance) P-C4' energy: -111.530 flat angles C4'-P-C4' energy: -141.850 flat angles P-C4'-P energy: -102.034 tors. eta vs tors. theta energy: -174.627 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: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2026.249094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.249094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.159209 (E_RNA) where: Base-Base interactions energy: -1395.251 where: short stacking energy: -584.915 Base-Backbone interact. energy: -2.605 local terms energy: -631.302622 where: bonds (distance) C4'-P energy: -118.816 bonds (distance) P-C4' energy: -103.144 flat angles C4'-P-C4' energy: -135.940 flat angles P-C4'-P energy: -85.591 tors. eta vs tors. theta energy: -187.812 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1954.313220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.313220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.262157 (E_RNA) where: Base-Base interactions energy: -1355.508 where: short stacking energy: -554.339 Base-Backbone interact. energy: -3.416 local terms energy: -597.338192 where: bonds (distance) C4'-P energy: -106.183 bonds (distance) P-C4' energy: -115.042 flat angles C4'-P-C4' energy: -118.912 flat angles P-C4'-P energy: -75.900 tors. eta vs tors. theta energy: -181.300 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1790.823737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.823737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.613734 (E_RNA) where: Base-Base interactions energy: -1211.898 where: short stacking energy: -501.945 Base-Backbone interact. energy: -1.309 local terms energy: -580.405786 where: bonds (distance) C4'-P energy: -105.317 bonds (distance) P-C4' energy: -106.002 flat angles C4'-P-C4' energy: -121.802 flat angles P-C4'-P energy: -95.258 tors. eta vs tors. theta energy: -152.027 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: 7, replica: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1735.690937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.690937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.148991 (E_RNA) where: Base-Base interactions energy: -1175.948 where: short stacking energy: -481.252 Base-Backbone interact. energy: -1.413 local terms energy: -562.788338 where: bonds (distance) C4'-P energy: -105.570 bonds (distance) P-C4' energy: -102.763 flat angles C4'-P-C4' energy: -128.567 flat angles P-C4'-P energy: -68.667 tors. eta vs tors. theta energy: -157.220 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1732.144645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.144645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.332339 (E_RNA) where: Base-Base interactions energy: -1185.932 where: short stacking energy: -489.593 Base-Backbone interact. energy: -1.813 local terms energy: -548.587331 where: bonds (distance) C4'-P energy: -106.225 bonds (distance) P-C4' energy: -101.932 flat angles C4'-P-C4' energy: -106.027 flat angles P-C4'-P energy: -78.807 tors. eta vs tors. theta energy: -155.597 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: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1569.391751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.391751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.973545 (E_RNA) where: Base-Base interactions energy: -1068.536 where: short stacking energy: -445.439 Base-Backbone interact. energy: -2.759 local terms energy: -501.678611 where: bonds (distance) C4'-P energy: -107.136 bonds (distance) P-C4' energy: -97.108 flat angles C4'-P-C4' energy: -102.290 flat angles P-C4'-P energy: -66.339 tors. eta vs tors. theta energy: -128.806 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1520.868728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.868728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.656657 (E_RNA) where: Base-Base interactions energy: -1060.090 where: short stacking energy: -410.303 Base-Backbone interact. energy: -1.613 local terms energy: -462.953970 where: bonds (distance) C4'-P energy: -88.488 bonds (distance) P-C4' energy: -117.733 flat angles C4'-P-C4' energy: -90.408 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -113.999 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2223.564180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.564180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.239498 (E_RNA) where: Base-Base interactions energy: -1537.992 where: short stacking energy: -649.932 Base-Backbone interact. energy: -4.716 local terms energy: -682.531693 where: bonds (distance) C4'-P energy: -98.958 bonds (distance) P-C4' energy: -121.185 flat angles C4'-P-C4' energy: -150.470 flat angles P-C4'-P energy: -106.177 tors. eta vs tors. theta energy: -205.743 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2155.382127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.382127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.367479 (E_RNA) where: Base-Base interactions energy: -1489.299 where: short stacking energy: -633.622 Base-Backbone interact. energy: 1.546 local terms energy: -669.613949 where: bonds (distance) C4'-P energy: -123.946 bonds (distance) P-C4' energy: -113.205 flat angles C4'-P-C4' energy: -130.020 flat angles P-C4'-P energy: -91.826 tors. eta vs tors. theta energy: -210.617 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2084.183595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.183595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.314780 (E_RNA) where: Base-Base interactions energy: -1437.010 where: short stacking energy: -584.543 Base-Backbone interact. energy: -2.126 local terms energy: -648.179117 where: bonds (distance) C4'-P energy: -125.037 bonds (distance) P-C4' energy: -116.353 flat angles C4'-P-C4' energy: -134.638 flat angles P-C4'-P energy: -86.312 tors. eta vs tors. theta energy: -185.839 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2026.481555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.481555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.656392 (E_RNA) where: Base-Base interactions energy: -1386.757 where: short stacking energy: -601.278 Base-Backbone interact. energy: -1.135 local terms energy: -641.764876 where: bonds (distance) C4'-P energy: -103.130 bonds (distance) P-C4' energy: -120.774 flat angles C4'-P-C4' energy: -132.920 flat angles P-C4'-P energy: -89.116 tors. eta vs tors. theta energy: -195.825 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: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1955.493263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.493263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.058331 (E_RNA) where: Base-Base interactions energy: -1333.814 where: short stacking energy: -555.108 Base-Backbone interact. energy: 1.098 local terms energy: -626.342051 where: bonds (distance) C4'-P energy: -105.224 bonds (distance) P-C4' energy: -123.665 flat angles C4'-P-C4' energy: -130.295 flat angles P-C4'-P energy: -87.203 tors. eta vs tors. theta energy: -179.955 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1853.880255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.880255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.169760 (E_RNA) where: Base-Base interactions energy: -1271.787 where: short stacking energy: -519.096 Base-Backbone interact. energy: -0.330 local terms energy: -583.053188 where: bonds (distance) C4'-P energy: -103.634 bonds (distance) P-C4' energy: -112.171 flat angles C4'-P-C4' energy: -123.822 flat angles P-C4'-P energy: -73.896 tors. eta vs tors. theta energy: -169.531 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1767.453729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.453729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.262273 (E_RNA) where: Base-Base interactions energy: -1228.995 where: short stacking energy: -520.297 Base-Backbone interact. energy: -0.263 local terms energy: -541.004915 where: bonds (distance) C4'-P energy: -106.446 bonds (distance) P-C4' energy: -103.829 flat angles C4'-P-C4' energy: -108.256 flat angles P-C4'-P energy: -58.927 tors. eta vs tors. theta energy: -163.548 Dist. restrs. and SS energy: 2.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1680.885118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.885118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.141532 (E_RNA) where: Base-Base interactions energy: -1143.384 where: short stacking energy: -473.360 Base-Backbone interact. energy: -2.062 local terms energy: -538.696071 where: bonds (distance) C4'-P energy: -107.888 bonds (distance) P-C4' energy: -102.573 flat angles C4'-P-C4' energy: -128.484 flat angles P-C4'-P energy: -66.157 tors. eta vs tors. theta energy: -133.594 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: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1589.188378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.188378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.113567 (E_RNA) where: Base-Base interactions energy: -1092.116 where: short stacking energy: -438.215 Base-Backbone interact. energy: 6.150 local terms energy: -507.147854 where: bonds (distance) C4'-P energy: -101.981 bonds (distance) P-C4' energy: -101.290 flat angles C4'-P-C4' energy: -111.204 flat angles P-C4'-P energy: -64.758 tors. eta vs tors. theta energy: -127.915 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1537.860329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.075768 (E_RNA) where: Base-Base interactions energy: -1068.317 where: short stacking energy: -442.496 Base-Backbone interact. energy: -4.062 local terms energy: -468.696119 where: bonds (distance) C4'-P energy: -95.704 bonds (distance) P-C4' energy: -75.875 flat angles C4'-P-C4' energy: -108.830 flat angles P-C4'-P energy: -57.751 tors. eta vs tors. theta energy: -130.536 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2210.079437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.079437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.332691 (E_RNA) where: Base-Base interactions energy: -1537.056 where: short stacking energy: -652.932 Base-Backbone interact. energy: -2.725 local terms energy: -674.552120 where: bonds (distance) C4'-P energy: -115.126 bonds (distance) P-C4' energy: -116.946 flat angles C4'-P-C4' energy: -137.940 flat angles P-C4'-P energy: -99.181 tors. eta vs tors. theta energy: -205.359 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2133.576817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.576817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.432690 (E_RNA) where: Base-Base interactions energy: -1459.180 where: short stacking energy: -580.641 Base-Backbone interact. energy: -2.090 local terms energy: -676.162657 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -114.372 flat angles C4'-P-C4' energy: -143.272 flat angles P-C4'-P energy: -99.224 tors. eta vs tors. theta energy: -198.374 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2075.092651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.092651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.722755 (E_RNA) where: Base-Base interactions energy: -1420.858 where: short stacking energy: -573.778 Base-Backbone interact. energy: -3.471 local terms energy: -655.393862 where: bonds (distance) C4'-P energy: -122.250 bonds (distance) P-C4' energy: -123.520 flat angles C4'-P-C4' energy: -136.219 flat angles P-C4'-P energy: -100.652 tors. eta vs tors. theta energy: -172.753 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2080.863088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.531346 (E_RNA) where: Base-Base interactions energy: -1436.484 where: short stacking energy: -597.756 Base-Backbone interact. energy: -2.007 local terms energy: -644.040465 where: bonds (distance) C4'-P energy: -109.059 bonds (distance) P-C4' energy: -119.463 flat angles C4'-P-C4' energy: -123.748 flat angles P-C4'-P energy: -94.420 tors. eta vs tors. theta energy: -197.350 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1885.483393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.483393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.195016 (E_RNA) where: Base-Base interactions energy: -1296.889 where: short stacking energy: -537.820 Base-Backbone interact. energy: -1.388 local terms energy: -591.917809 where: bonds (distance) C4'-P energy: -98.438 bonds (distance) P-C4' energy: -102.972 flat angles C4'-P-C4' energy: -137.504 flat angles P-C4'-P energy: -89.820 tors. eta vs tors. theta energy: -163.183 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1800.015016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.015016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.528904 (E_RNA) where: Base-Base interactions energy: -1253.045 where: short stacking energy: -489.175 Base-Backbone interact. energy: 1.336 local terms energy: -550.819907 where: bonds (distance) C4'-P energy: -115.887 bonds (distance) P-C4' energy: -94.130 flat angles C4'-P-C4' energy: -117.742 flat angles P-C4'-P energy: -79.667 tors. eta vs tors. theta energy: -143.393 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1766.488795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.488795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.819706 (E_RNA) where: Base-Base interactions energy: -1217.971 where: short stacking energy: -490.797 Base-Backbone interact. energy: -1.283 local terms energy: -553.566488 where: bonds (distance) C4'-P energy: -102.488 bonds (distance) P-C4' energy: -117.377 flat angles C4'-P-C4' energy: -111.110 flat angles P-C4'-P energy: -79.329 tors. eta vs tors. theta energy: -143.262 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1643.201767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.201767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.827224 (E_RNA) where: Base-Base interactions energy: -1129.382 where: short stacking energy: -456.943 Base-Backbone interact. energy: -1.727 local terms energy: -514.717605 where: bonds (distance) C4'-P energy: -100.661 bonds (distance) P-C4' energy: -87.591 flat angles C4'-P-C4' energy: -119.887 flat angles P-C4'-P energy: -73.667 tors. eta vs tors. theta energy: -132.912 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1650.182686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.182686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.925589 (E_RNA) where: Base-Base interactions energy: -1134.853 where: short stacking energy: -489.149 Base-Backbone interact. energy: -1.915 local terms energy: -517.157065 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -103.455 flat angles C4'-P-C4' energy: -123.377 flat angles P-C4'-P energy: -66.084 tors. eta vs tors. theta energy: -148.921 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1465.851855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.851855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.957518 (E_RNA) where: Base-Base interactions energy: -1009.493 where: short stacking energy: -422.976 Base-Backbone interact. energy: 0.628 local terms energy: -462.092754 where: bonds (distance) C4'-P energy: -101.974 bonds (distance) P-C4' energy: -77.244 flat angles C4'-P-C4' energy: -108.609 flat angles P-C4'-P energy: -61.093 tors. eta vs tors. theta energy: -113.172 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2224.043087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.043087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.979732 (E_RNA) where: Base-Base interactions energy: -1537.655 where: short stacking energy: -640.439 Base-Backbone interact. energy: -0.314 local terms energy: -691.011277 where: bonds (distance) C4'-P energy: -133.302 bonds (distance) P-C4' energy: -117.053 flat angles C4'-P-C4' energy: -139.956 flat angles P-C4'-P energy: -100.745 tors. eta vs tors. theta energy: -199.955 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2151.162543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.162543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.430468 (E_RNA) where: Base-Base interactions energy: -1480.224 where: short stacking energy: -595.451 Base-Backbone interact. energy: -1.331 local terms energy: -671.875168 where: bonds (distance) C4'-P energy: -128.209 bonds (distance) P-C4' energy: -123.390 flat angles C4'-P-C4' energy: -144.548 flat angles P-C4'-P energy: -82.600 tors. eta vs tors. theta energy: -193.128 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2138.536909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.536909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.661733 (E_RNA) where: Base-Base interactions energy: -1505.954 where: short stacking energy: -622.530 Base-Backbone interact. energy: 0.891 local terms energy: -636.598746 where: bonds (distance) C4'-P energy: -127.034 bonds (distance) P-C4' energy: -104.222 flat angles C4'-P-C4' energy: -134.883 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -191.243 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2036.408479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.408479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.846152 (E_RNA) where: Base-Base interactions energy: -1421.379 where: short stacking energy: -561.612 Base-Backbone interact. energy: 3.595 local terms energy: -623.062165 where: bonds (distance) C4'-P energy: -118.676 bonds (distance) P-C4' energy: -112.567 flat angles C4'-P-C4' energy: -140.119 flat angles P-C4'-P energy: -75.644 tors. eta vs tors. theta energy: -176.056 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1933.378931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.378931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.134752 (E_RNA) where: Base-Base interactions energy: -1331.664 where: short stacking energy: -566.685 Base-Backbone interact. energy: -2.864 local terms energy: -602.606468 where: bonds (distance) C4'-P energy: -95.107 bonds (distance) P-C4' energy: -117.450 flat angles C4'-P-C4' energy: -121.298 flat angles P-C4'-P energy: -92.710 tors. eta vs tors. theta energy: -176.040 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1836.844937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.280464 (E_RNA) where: Base-Base interactions energy: -1273.973 where: short stacking energy: -534.863 Base-Backbone interact. energy: 5.620 local terms energy: -573.927683 where: bonds (distance) C4'-P energy: -89.919 bonds (distance) P-C4' energy: -122.066 flat angles C4'-P-C4' energy: -127.618 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -156.006 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1757.177872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.177872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.397885 (E_RNA) where: Base-Base interactions energy: -1207.884 where: short stacking energy: -525.579 Base-Backbone interact. energy: -1.454 local terms energy: -555.059537 where: bonds (distance) C4'-P energy: -117.092 bonds (distance) P-C4' energy: -98.230 flat angles C4'-P-C4' energy: -119.108 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -150.885 Dist. restrs. and SS energy: 7.220 (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: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1649.948374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.948374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.039599 (E_RNA) where: Base-Base interactions energy: -1140.141 where: short stacking energy: -475.332 Base-Backbone interact. energy: -3.131 local terms energy: -508.768341 where: bonds (distance) C4'-P energy: -88.930 bonds (distance) P-C4' energy: -88.484 flat angles C4'-P-C4' energy: -123.366 flat angles P-C4'-P energy: -77.076 tors. eta vs tors. theta energy: -130.911 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1525.123146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.123146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.486782 (E_RNA) where: Base-Base interactions energy: -1045.562 where: short stacking energy: -423.101 Base-Backbone interact. energy: 0.804 local terms energy: -483.728491 where: bonds (distance) C4'-P energy: -105.315 bonds (distance) P-C4' energy: -97.147 flat angles C4'-P-C4' energy: -99.651 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -118.309 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1542.983525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.983525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.278356 (E_RNA) where: Base-Base interactions energy: -1080.419 where: short stacking energy: -458.789 Base-Backbone interact. energy: -2.395 local terms energy: -464.464803 where: bonds (distance) C4'-P energy: -96.461 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -95.760 flat angles P-C4'-P energy: -64.966 tors. eta vs tors. theta energy: -128.219 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2217.624022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.624022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.525413 (E_RNA) where: Base-Base interactions energy: -1518.725 where: short stacking energy: -645.714 Base-Backbone interact. energy: -5.282 local terms energy: -697.518813 where: bonds (distance) C4'-P energy: -127.264 bonds (distance) P-C4' energy: -114.523 flat angles C4'-P-C4' energy: -142.399 flat angles P-C4'-P energy: -101.587 tors. eta vs tors. theta energy: -211.746 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2187.524259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.524259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.422184 (E_RNA) where: Base-Base interactions energy: -1525.934 where: short stacking energy: -630.107 Base-Backbone interact. energy: -3.203 local terms energy: -660.285195 where: bonds (distance) C4'-P energy: -102.474 bonds (distance) P-C4' energy: -120.500 flat angles C4'-P-C4' energy: -135.599 flat angles P-C4'-P energy: -101.270 tors. eta vs tors. theta energy: -200.444 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2086.855634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.855634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.759190 (E_RNA) where: Base-Base interactions energy: -1449.015 where: short stacking energy: -599.360 Base-Backbone interact. energy: -4.087 local terms energy: -636.656783 where: bonds (distance) C4'-P energy: -105.114 bonds (distance) P-C4' energy: -118.035 flat angles C4'-P-C4' energy: -135.047 flat angles P-C4'-P energy: -88.271 tors. eta vs tors. theta energy: -190.189 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2048.894029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.894029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.083104 (E_RNA) where: Base-Base interactions energy: -1429.818 where: short stacking energy: -580.447 Base-Backbone interact. energy: -0.304 local terms energy: -622.960893 where: bonds (distance) C4'-P energy: -107.152 bonds (distance) P-C4' energy: -104.378 flat angles C4'-P-C4' energy: -138.763 flat angles P-C4'-P energy: -95.081 tors. eta vs tors. theta energy: -177.586 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1928.977716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.977716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.022820 (E_RNA) where: Base-Base interactions energy: -1316.879 where: short stacking energy: -574.418 Base-Backbone interact. energy: -0.632 local terms energy: -616.512120 where: bonds (distance) C4'-P energy: -102.286 bonds (distance) P-C4' energy: -124.397 flat angles C4'-P-C4' energy: -127.204 flat angles P-C4'-P energy: -79.177 tors. eta vs tors. theta energy: -183.449 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1829.015165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.015165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.114396 (E_RNA) where: Base-Base interactions energy: -1257.878 where: short stacking energy: -528.953 Base-Backbone interact. energy: -3.433 local terms energy: -570.803153 where: bonds (distance) C4'-P energy: -106.153 bonds (distance) P-C4' energy: -103.474 flat angles C4'-P-C4' energy: -111.958 flat angles P-C4'-P energy: -93.595 tors. eta vs tors. theta energy: -155.623 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1761.419491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.419491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.509809 (E_RNA) where: Base-Base interactions energy: -1226.859 where: short stacking energy: -528.398 Base-Backbone interact. energy: -1.526 local terms energy: -535.124868 where: bonds (distance) C4'-P energy: -91.322 bonds (distance) P-C4' energy: -118.607 flat angles C4'-P-C4' energy: -99.512 flat angles P-C4'-P energy: -74.146 tors. eta vs tors. theta energy: -151.538 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1672.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.369621 (E_RNA) where: Base-Base interactions energy: -1134.361 where: short stacking energy: -483.013 Base-Backbone interact. energy: 1.971 local terms energy: -544.980164 where: bonds (distance) C4'-P energy: -126.895 bonds (distance) P-C4' energy: -99.287 flat angles C4'-P-C4' energy: -120.822 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -141.586 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1506.794122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.794122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.565626 (E_RNA) where: Base-Base interactions energy: -1022.481 where: short stacking energy: -405.612 Base-Backbone interact. energy: -2.800 local terms energy: -486.284319 where: bonds (distance) C4'-P energy: -93.904 bonds (distance) P-C4' energy: -90.307 flat angles C4'-P-C4' energy: -112.146 flat angles P-C4'-P energy: -85.640 tors. eta vs tors. theta energy: -104.288 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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1512.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.518891 (E_RNA) where: Base-Base interactions energy: -1041.086 where: short stacking energy: -436.662 Base-Backbone interact. energy: 1.542 local terms energy: -479.974718 where: bonds (distance) C4'-P energy: -96.601 bonds (distance) P-C4' energy: -93.315 flat angles C4'-P-C4' energy: -118.277 flat angles P-C4'-P energy: -53.139 tors. eta vs tors. theta energy: -118.642 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2239.102847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.102847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.527320 (E_RNA) where: Base-Base interactions energy: -1557.590 where: short stacking energy: -640.497 Base-Backbone interact. energy: -1.990 local terms energy: -681.947412 where: bonds (distance) C4'-P energy: -123.480 bonds (distance) P-C4' energy: -126.598 flat angles C4'-P-C4' energy: -133.997 flat angles P-C4'-P energy: -98.102 tors. eta vs tors. theta energy: -199.770 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2190.723337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.723337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.162081 (E_RNA) where: Base-Base interactions energy: -1500.146 where: short stacking energy: -624.223 Base-Backbone interact. energy: -0.987 local terms energy: -694.029890 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -121.384 flat angles C4'-P-C4' energy: -131.643 flat angles P-C4'-P energy: -109.818 tors. eta vs tors. theta energy: -204.307 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2072.057589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.057589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.466762 (E_RNA) where: Base-Base interactions energy: -1419.973 where: short stacking energy: -566.118 Base-Backbone interact. energy: -4.556 local terms energy: -649.938691 where: bonds (distance) C4'-P energy: -125.485 bonds (distance) P-C4' energy: -110.305 flat angles C4'-P-C4' energy: -142.022 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -185.478 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: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2037.638519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.638519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.163686 (E_RNA) where: Base-Base interactions energy: -1405.031 where: short stacking energy: -558.599 Base-Backbone interact. energy: -1.328 local terms energy: -633.804901 where: bonds (distance) C4'-P energy: -126.163 bonds (distance) P-C4' energy: -99.150 flat angles C4'-P-C4' energy: -129.628 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -190.978 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: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1924.936567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.936567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.444980 (E_RNA) where: Base-Base interactions energy: -1336.941 where: short stacking energy: -548.335 Base-Backbone interact. energy: -3.130 local terms energy: -590.373893 where: bonds (distance) C4'-P energy: -101.039 bonds (distance) P-C4' energy: -111.351 flat angles C4'-P-C4' energy: -130.968 flat angles P-C4'-P energy: -77.626 tors. eta vs tors. theta energy: -169.390 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1822.481007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.481007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.924785 (E_RNA) where: Base-Base interactions energy: -1250.718 where: short stacking energy: -544.068 Base-Backbone interact. energy: -4.464 local terms energy: -571.743090 where: bonds (distance) C4'-P energy: -100.463 bonds (distance) P-C4' energy: -101.495 flat angles C4'-P-C4' energy: -111.004 flat angles P-C4'-P energy: -83.659 tors. eta vs tors. theta energy: -175.123 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1734.392387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.392387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.036978 (E_RNA) where: Base-Base interactions energy: -1199.854 where: short stacking energy: -488.493 Base-Backbone interact. energy: -0.600 local terms energy: -536.583466 where: bonds (distance) C4'-P energy: -80.535 bonds (distance) P-C4' energy: -96.182 flat angles C4'-P-C4' energy: -115.074 flat angles P-C4'-P energy: -88.261 tors. eta vs tors. theta energy: -156.532 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1682.145850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.145850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.749782 (E_RNA) where: Base-Base interactions energy: -1161.039 where: short stacking energy: -489.747 Base-Backbone interact. energy: -1.099 local terms energy: -528.612347 where: bonds (distance) C4'-P energy: -111.873 bonds (distance) P-C4' energy: -91.889 flat angles C4'-P-C4' energy: -107.170 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -138.746 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1586.944655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.944655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.108466 (E_RNA) where: Base-Base interactions energy: -1125.227 where: short stacking energy: -473.975 Base-Backbone interact. energy: 0.220 local terms energy: -466.101278 where: bonds (distance) C4'-P energy: -81.942 bonds (distance) P-C4' energy: -89.869 flat angles C4'-P-C4' energy: -97.402 flat angles P-C4'-P energy: -73.587 tors. eta vs tors. theta energy: -123.301 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1466.832988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.607747 (E_RNA) where: Base-Base interactions energy: -1004.782 where: short stacking energy: -414.189 Base-Backbone interact. energy: -1.063 local terms energy: -468.762680 where: bonds (distance) C4'-P energy: -94.960 bonds (distance) P-C4' energy: -84.435 flat angles C4'-P-C4' energy: -106.061 flat angles P-C4'-P energy: -67.806 tors. eta vs tors. theta energy: -115.501 Dist. restrs. and SS energy: 7.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2265.665944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.665944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.633611 (E_RNA) where: Base-Base interactions energy: -1553.186 where: short stacking energy: -642.430 Base-Backbone interact. energy: -1.270 local terms energy: -713.177726 where: bonds (distance) C4'-P energy: -127.729 bonds (distance) P-C4' energy: -127.505 flat angles C4'-P-C4' energy: -146.355 flat angles P-C4'-P energy: -107.009 tors. eta vs tors. theta energy: -204.580 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2117.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.901236 (E_RNA) where: Base-Base interactions energy: -1475.077 where: short stacking energy: -601.986 Base-Backbone interact. energy: -0.806 local terms energy: -644.018041 where: bonds (distance) C4'-P energy: -117.116 bonds (distance) P-C4' energy: -109.726 flat angles C4'-P-C4' energy: -146.134 flat angles P-C4'-P energy: -88.165 tors. eta vs tors. theta energy: -182.876 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2126.164890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.164890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.742079 (E_RNA) where: Base-Base interactions energy: -1462.264 where: short stacking energy: -621.783 Base-Backbone interact. energy: -0.705 local terms energy: -664.772920 where: bonds (distance) C4'-P energy: -104.287 bonds (distance) P-C4' energy: -131.320 flat angles C4'-P-C4' energy: -128.668 flat angles P-C4'-P energy: -97.037 tors. eta vs tors. theta energy: -203.461 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2035.602391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.602391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.059525 (E_RNA) where: Base-Base interactions energy: -1402.640 where: short stacking energy: -574.357 Base-Backbone interact. energy: -1.276 local terms energy: -634.143294 where: bonds (distance) C4'-P energy: -115.705 bonds (distance) P-C4' energy: -106.448 flat angles C4'-P-C4' energy: -132.109 flat angles P-C4'-P energy: -89.835 tors. eta vs tors. theta energy: -190.046 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1926.579532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.579532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.434518 (E_RNA) where: Base-Base interactions energy: -1312.062 where: short stacking energy: -531.697 Base-Backbone interact. energy: -1.227 local terms energy: -616.145213 where: bonds (distance) C4'-P energy: -102.899 bonds (distance) P-C4' energy: -128.801 flat angles C4'-P-C4' energy: -135.943 flat angles P-C4'-P energy: -87.948 tors. eta vs tors. theta energy: -160.555 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1927.439253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.439253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.359021 (E_RNA) where: Base-Base interactions energy: -1333.464 where: short stacking energy: -553.114 Base-Backbone interact. energy: 3.015 local terms energy: -601.910083 where: bonds (distance) C4'-P energy: -98.251 bonds (distance) P-C4' energy: -106.548 flat angles C4'-P-C4' energy: -132.690 flat angles P-C4'-P energy: -90.767 tors. eta vs tors. theta energy: -173.654 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1717.636914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.636914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.801933 (E_RNA) where: Base-Base interactions energy: -1206.080 where: short stacking energy: -492.895 Base-Backbone interact. energy: -2.902 local terms energy: -510.819866 where: bonds (distance) C4'-P energy: -98.576 bonds (distance) P-C4' energy: -88.921 flat angles C4'-P-C4' energy: -118.759 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -143.107 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1638.667978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.667978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.274205 (E_RNA) where: Base-Base interactions energy: -1126.692 where: short stacking energy: -473.616 Base-Backbone interact. energy: -1.143 local terms energy: -513.440029 where: bonds (distance) C4'-P energy: -91.876 bonds (distance) P-C4' energy: -101.633 flat angles C4'-P-C4' energy: -105.583 flat angles P-C4'-P energy: -71.525 tors. eta vs tors. theta energy: -142.823 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: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1560.330718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.330718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.500035 (E_RNA) where: Base-Base interactions energy: -1054.691 where: short stacking energy: -433.400 Base-Backbone interact. energy: -1.774 local terms energy: -507.034762 where: bonds (distance) C4'-P energy: -98.631 bonds (distance) P-C4' energy: -91.596 flat angles C4'-P-C4' energy: -119.542 flat angles P-C4'-P energy: -69.679 tors. eta vs tors. theta energy: -127.587 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1459.001800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.001800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.301015 (E_RNA) where: Base-Base interactions energy: -1009.904 where: short stacking energy: -426.793 Base-Backbone interact. energy: 0.512 local terms energy: -467.909575 where: bonds (distance) C4'-P energy: -91.099 bonds (distance) P-C4' energy: -90.682 flat angles C4'-P-C4' energy: -108.383 flat angles P-C4'-P energy: -66.313 tors. eta vs tors. theta energy: -111.433 Dist. restrs. and SS energy: 18.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2222.616175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.616175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.439288 (E_RNA) where: Base-Base interactions energy: -1532.788 where: short stacking energy: -644.735 Base-Backbone interact. energy: -0.766 local terms energy: -690.885091 where: bonds (distance) C4'-P energy: -129.917 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -141.384 flat angles P-C4'-P energy: -98.239 tors. eta vs tors. theta energy: -199.898 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2136.568751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.568751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.888288 (E_RNA) where: Base-Base interactions energy: -1483.065 where: short stacking energy: -603.711 Base-Backbone interact. energy: -4.176 local terms energy: -651.648103 where: bonds (distance) C4'-P energy: -110.448 bonds (distance) P-C4' energy: -126.245 flat angles C4'-P-C4' energy: -147.593 flat angles P-C4'-P energy: -89.987 tors. eta vs tors. theta energy: -177.374 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2121.486758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.486758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.293959 (E_RNA) where: Base-Base interactions energy: -1466.234 where: short stacking energy: -623.284 Base-Backbone interact. energy: -0.808 local terms energy: -659.251206 where: bonds (distance) C4'-P energy: -114.061 bonds (distance) P-C4' energy: -117.299 flat angles C4'-P-C4' energy: -144.063 flat angles P-C4'-P energy: -83.451 tors. eta vs tors. theta energy: -200.376 Dist. restrs. and SS energy: 4.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2033.663779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.663779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.984420 (E_RNA) where: Base-Base interactions energy: -1391.895 where: short stacking energy: -587.470 Base-Backbone interact. energy: -1.279 local terms energy: -643.810990 where: bonds (distance) C4'-P energy: -114.175 bonds (distance) P-C4' energy: -117.999 flat angles C4'-P-C4' energy: -142.015 flat angles P-C4'-P energy: -87.994 tors. eta vs tors. theta energy: -181.628 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1918.722865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.722865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.420157 (E_RNA) where: Base-Base interactions energy: -1325.191 where: short stacking energy: -514.449 Base-Backbone interact. energy: -1.916 local terms energy: -596.313520 where: bonds (distance) C4'-P energy: -122.348 bonds (distance) P-C4' energy: -105.472 flat angles C4'-P-C4' energy: -132.450 flat angles P-C4'-P energy: -78.667 tors. eta vs tors. theta energy: -157.377 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1898.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.684358 (E_RNA) where: Base-Base interactions energy: -1301.887 where: short stacking energy: -566.311 Base-Backbone interact. energy: -6.887 local terms energy: -591.910888 where: bonds (distance) C4'-P energy: -114.266 bonds (distance) P-C4' energy: -104.174 flat angles C4'-P-C4' energy: -122.330 flat angles P-C4'-P energy: -75.053 tors. eta vs tors. theta energy: -176.088 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1706.906172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.906172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.908966 (E_RNA) where: Base-Base interactions energy: -1168.560 where: short stacking energy: -482.863 Base-Backbone interact. energy: -2.785 local terms energy: -539.563499 where: bonds (distance) C4'-P energy: -93.675 bonds (distance) P-C4' energy: -115.491 flat angles C4'-P-C4' energy: -111.798 flat angles P-C4'-P energy: -78.260 tors. eta vs tors. theta energy: -140.339 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1599.391828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.391828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.937071 (E_RNA) where: Base-Base interactions energy: -1098.542 where: short stacking energy: -452.090 Base-Backbone interact. energy: -1.057 local terms energy: -503.337543 where: bonds (distance) C4'-P energy: -91.592 bonds (distance) P-C4' energy: -83.809 flat angles C4'-P-C4' energy: -122.616 flat angles P-C4'-P energy: -74.329 tors. eta vs tors. theta energy: -130.991 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1562.043643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.043643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.250346 (E_RNA) where: Base-Base interactions energy: -1081.914 where: short stacking energy: -437.422 Base-Backbone interact. energy: -2.627 local terms energy: -483.710010 where: bonds (distance) C4'-P energy: -89.989 bonds (distance) P-C4' energy: -88.023 flat angles C4'-P-C4' energy: -110.095 flat angles P-C4'-P energy: -65.135 tors. eta vs tors. theta energy: -130.468 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1520.976133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.976133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.616523 (E_RNA) where: Base-Base interactions energy: -1043.592 where: short stacking energy: -431.358 Base-Backbone interact. energy: -1.598 local terms energy: -488.426522 where: bonds (distance) C4'-P energy: -97.862 bonds (distance) P-C4' energy: -98.178 flat angles C4'-P-C4' energy: -116.226 flat angles P-C4'-P energy: -48.638 tors. eta vs tors. theta energy: -127.522 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2227.401915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.401915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.313285 (E_RNA) where: Base-Base interactions energy: -1538.990 where: short stacking energy: -633.599 Base-Backbone interact. energy: -0.474 local terms energy: -690.849397 where: bonds (distance) C4'-P energy: -106.904 bonds (distance) P-C4' energy: -137.034 flat angles C4'-P-C4' energy: -144.015 flat angles P-C4'-P energy: -99.054 tors. eta vs tors. theta energy: -203.841 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2172.537968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.537968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.281913 (E_RNA) where: Base-Base interactions energy: -1493.208 where: short stacking energy: -634.343 Base-Backbone interact. energy: -3.252 local terms energy: -679.822419 where: bonds (distance) C4'-P energy: -116.912 bonds (distance) P-C4' energy: -129.571 flat angles C4'-P-C4' energy: -141.048 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -208.697 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: 3, replica: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2077.877189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.877189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.749364 (E_RNA) where: Base-Base interactions energy: -1407.472 where: short stacking energy: -580.230 Base-Backbone interact. energy: -2.667 local terms energy: -672.610818 where: bonds (distance) C4'-P energy: -109.028 bonds (distance) P-C4' energy: -127.946 flat angles C4'-P-C4' energy: -143.358 flat angles P-C4'-P energy: -100.462 tors. eta vs tors. theta energy: -191.817 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1999.849419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.849419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.903914 (E_RNA) where: Base-Base interactions energy: -1387.855 where: short stacking energy: -579.829 Base-Backbone interact. energy: 0.835 local terms energy: -614.884071 where: bonds (distance) C4'-P energy: -109.434 bonds (distance) P-C4' energy: -104.330 flat angles C4'-P-C4' energy: -133.037 flat angles P-C4'-P energy: -86.067 tors. eta vs tors. theta energy: -182.016 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1904.717052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.717052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.990822 (E_RNA) where: Base-Base interactions energy: -1316.736 where: short stacking energy: -541.915 Base-Backbone interact. energy: -1.658 local terms energy: -590.596270 where: bonds (distance) C4'-P energy: -105.552 bonds (distance) P-C4' energy: -92.789 flat angles C4'-P-C4' energy: -133.160 flat angles P-C4'-P energy: -86.597 tors. eta vs tors. theta energy: -172.499 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1844.077548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.077548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.905709 (E_RNA) where: Base-Base interactions energy: -1249.350 where: short stacking energy: -520.251 Base-Backbone interact. energy: -2.214 local terms energy: -597.341058 where: bonds (distance) C4'-P energy: -108.771 bonds (distance) P-C4' energy: -125.314 flat angles C4'-P-C4' energy: -122.692 flat angles P-C4'-P energy: -72.657 tors. eta vs tors. theta energy: -167.908 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1728.742274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.742274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.853788 (E_RNA) where: Base-Base interactions energy: -1182.604 where: short stacking energy: -488.380 Base-Backbone interact. energy: -1.000 local terms energy: -548.249384 where: bonds (distance) C4'-P energy: -100.315 bonds (distance) P-C4' energy: -108.844 flat angles C4'-P-C4' energy: -127.185 flat angles P-C4'-P energy: -69.772 tors. eta vs tors. theta energy: -142.134 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1692.085077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.085077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.161739 (E_RNA) where: Base-Base interactions energy: -1156.506 where: short stacking energy: -484.532 Base-Backbone interact. energy: 1.359 local terms energy: -541.014824 where: bonds (distance) C4'-P energy: -85.920 bonds (distance) P-C4' energy: -105.256 flat angles C4'-P-C4' energy: -124.413 flat angles P-C4'-P energy: -72.214 tors. eta vs tors. theta energy: -153.211 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1592.634834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.634834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.437600 (E_RNA) where: Base-Base interactions energy: -1061.797 where: short stacking energy: -453.152 Base-Backbone interact. energy: 0.622 local terms energy: -537.262747 where: bonds (distance) C4'-P energy: -90.464 bonds (distance) P-C4' energy: -112.386 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -74.058 tors. eta vs tors. theta energy: -145.024 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1475.109211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.109211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.360876 (E_RNA) where: Base-Base interactions energy: -1009.760 where: short stacking energy: -422.967 Base-Backbone interact. energy: -0.710 local terms energy: -470.890513 where: bonds (distance) C4'-P energy: -94.776 bonds (distance) P-C4' energy: -110.158 flat angles C4'-P-C4' energy: -88.935 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -113.366 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2244.866893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.866893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.381595 (E_RNA) where: Base-Base interactions energy: -1564.960 where: short stacking energy: -648.980 Base-Backbone interact. energy: -2.621 local terms energy: -678.800335 where: bonds (distance) C4'-P energy: -119.516 bonds (distance) P-C4' energy: -124.500 flat angles C4'-P-C4' energy: -137.472 flat angles P-C4'-P energy: -96.875 tors. eta vs tors. theta energy: -200.437 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2183.935558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.935558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.243372 (E_RNA) where: Base-Base interactions energy: -1509.956 where: short stacking energy: -626.585 Base-Backbone interact. energy: -3.664 local terms energy: -672.623102 where: bonds (distance) C4'-P energy: -131.775 bonds (distance) P-C4' energy: -114.954 flat angles C4'-P-C4' energy: -137.961 flat angles P-C4'-P energy: -89.849 tors. eta vs tors. theta energy: -198.084 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2083.331736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.331736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.218196 (E_RNA) where: Base-Base interactions energy: -1429.357 where: short stacking energy: -572.780 Base-Backbone interact. energy: 1.949 local terms energy: -659.809556 where: bonds (distance) C4'-P energy: -122.135 bonds (distance) P-C4' energy: -117.996 flat angles C4'-P-C4' energy: -129.265 flat angles P-C4'-P energy: -108.485 tors. eta vs tors. theta energy: -181.928 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2002.084090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.084090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.118364 (E_RNA) where: Base-Base interactions energy: -1379.518 where: short stacking energy: -555.315 Base-Backbone interact. energy: -0.377 local terms energy: -625.223990 where: bonds (distance) C4'-P energy: -109.683 bonds (distance) P-C4' energy: -109.392 flat angles C4'-P-C4' energy: -128.505 flat angles P-C4'-P energy: -91.586 tors. eta vs tors. theta energy: -186.058 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1954.138766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.138766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.079608 (E_RNA) where: Base-Base interactions energy: -1337.251 where: short stacking energy: -566.590 Base-Backbone interact. energy: 2.390 local terms energy: -623.218598 where: bonds (distance) C4'-P energy: -123.262 bonds (distance) P-C4' energy: -116.203 flat angles C4'-P-C4' energy: -134.706 flat angles P-C4'-P energy: -84.135 tors. eta vs tors. theta energy: -164.912 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1869.026569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.026569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.237782 (E_RNA) where: Base-Base interactions energy: -1297.114 where: short stacking energy: -535.438 Base-Backbone interact. energy: -0.619 local terms energy: -573.505301 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -104.044 flat angles C4'-P-C4' energy: -127.865 flat angles P-C4'-P energy: -68.694 tors. eta vs tors. theta energy: -171.732 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1789.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.483033 (E_RNA) where: Base-Base interactions energy: -1241.908 where: short stacking energy: -512.486 Base-Backbone interact. energy: -1.752 local terms energy: -547.823484 where: bonds (distance) C4'-P energy: -105.645 bonds (distance) P-C4' energy: -98.882 flat angles C4'-P-C4' energy: -116.609 flat angles P-C4'-P energy: -63.667 tors. eta vs tors. theta energy: -163.021 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: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1637.238473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.238473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.173854 (E_RNA) where: Base-Base interactions energy: -1101.998 where: short stacking energy: -455.992 Base-Backbone interact. energy: -3.545 local terms energy: -538.630926 where: bonds (distance) C4'-P energy: -105.713 bonds (distance) P-C4' energy: -110.331 flat angles C4'-P-C4' energy: -121.276 flat angles P-C4'-P energy: -61.222 tors. eta vs tors. theta energy: -140.088 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1558.076386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.076386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.044432 (E_RNA) where: Base-Base interactions energy: -1105.341 where: short stacking energy: -443.026 Base-Backbone interact. energy: -1.867 local terms energy: -458.836070 where: bonds (distance) C4'-P energy: -84.755 bonds (distance) P-C4' energy: -79.281 flat angles C4'-P-C4' energy: -90.800 flat angles P-C4'-P energy: -72.830 tors. eta vs tors. theta energy: -131.171 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1552.409617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.409617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.282879 (E_RNA) where: Base-Base interactions energy: -1069.581 where: short stacking energy: -449.220 Base-Backbone interact. energy: -2.564 local terms energy: -485.138445 where: bonds (distance) C4'-P energy: -68.988 bonds (distance) P-C4' energy: -101.751 flat angles C4'-P-C4' energy: -108.303 flat angles P-C4'-P energy: -76.228 tors. eta vs tors. theta energy: -129.868 Dist. restrs. and SS energy: 4.873 (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: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2211.114482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.114482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.840028 (E_RNA) where: Base-Base interactions energy: -1536.449 where: short stacking energy: -650.446 Base-Backbone interact. energy: -2.396 local terms energy: -674.994461 where: bonds (distance) C4'-P energy: -113.085 bonds (distance) P-C4' energy: -127.865 flat angles C4'-P-C4' energy: -140.247 flat angles P-C4'-P energy: -98.677 tors. eta vs tors. theta energy: -195.121 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: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2169.223366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.223366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.923375 (E_RNA) where: Base-Base interactions energy: -1496.495 where: short stacking energy: -636.948 Base-Backbone interact. energy: -0.030 local terms energy: -675.397788 where: bonds (distance) C4'-P energy: -116.786 bonds (distance) P-C4' energy: -115.314 flat angles C4'-P-C4' energy: -140.603 flat angles P-C4'-P energy: -87.826 tors. eta vs tors. theta energy: -214.869 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2092.897054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.897054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.157825 (E_RNA) where: Base-Base interactions energy: -1445.482 where: short stacking energy: -597.662 Base-Backbone interact. energy: -2.628 local terms energy: -650.047590 where: bonds (distance) C4'-P energy: -116.505 bonds (distance) P-C4' energy: -122.054 flat angles C4'-P-C4' energy: -141.758 flat angles P-C4'-P energy: -76.026 tors. eta vs tors. theta energy: -193.705 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2028.960673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.960673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.714206 (E_RNA) where: Base-Base interactions energy: -1356.957 where: short stacking energy: -563.485 Base-Backbone interact. energy: 0.330 local terms energy: -675.086684 where: bonds (distance) C4'-P energy: -123.493 bonds (distance) P-C4' energy: -113.011 flat angles C4'-P-C4' energy: -147.983 flat angles P-C4'-P energy: -94.606 tors. eta vs tors. theta energy: -195.994 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1924.914137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.914137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.856981 (E_RNA) where: Base-Base interactions energy: -1366.185 where: short stacking energy: -553.876 Base-Backbone interact. energy: -1.209 local terms energy: -559.462985 where: bonds (distance) C4'-P energy: -97.624 bonds (distance) P-C4' energy: -101.853 flat angles C4'-P-C4' energy: -118.907 flat angles P-C4'-P energy: -74.279 tors. eta vs tors. theta energy: -166.799 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1812.213480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.213480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.083885 (E_RNA) where: Base-Base interactions energy: -1262.041 where: short stacking energy: -512.442 Base-Backbone interact. energy: -0.515 local terms energy: -553.527426 where: bonds (distance) C4'-P energy: -86.860 bonds (distance) P-C4' energy: -97.786 flat angles C4'-P-C4' energy: -132.381 flat angles P-C4'-P energy: -81.810 tors. eta vs tors. theta energy: -154.690 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1852.050027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.050027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.116001 (E_RNA) where: Base-Base interactions energy: -1260.863 where: short stacking energy: -532.036 Base-Backbone interact. energy: -2.973 local terms energy: -591.280498 where: bonds (distance) C4'-P energy: -102.800 bonds (distance) P-C4' energy: -103.491 flat angles C4'-P-C4' energy: -136.551 flat angles P-C4'-P energy: -73.133 tors. eta vs tors. theta energy: -175.304 Dist. restrs. and SS energy: 3.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1624.727471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.727471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.355621 (E_RNA) where: Base-Base interactions energy: -1105.885 where: short stacking energy: -452.749 Base-Backbone interact. energy: -2.075 local terms energy: -520.396253 where: bonds (distance) C4'-P energy: -87.566 bonds (distance) P-C4' energy: -106.550 flat angles C4'-P-C4' energy: -115.525 flat angles P-C4'-P energy: -75.461 tors. eta vs tors. theta energy: -135.294 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: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1565.598558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.598558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.602786 (E_RNA) where: Base-Base interactions energy: -1071.260 where: short stacking energy: -422.001 Base-Backbone interact. energy: -1.979 local terms energy: -497.364244 where: bonds (distance) C4'-P energy: -95.023 bonds (distance) P-C4' energy: -92.758 flat angles C4'-P-C4' energy: -115.624 flat angles P-C4'-P energy: -68.910 tors. eta vs tors. theta energy: -125.049 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1493.660787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.660787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.728791 (E_RNA) where: Base-Base interactions energy: -1010.496 where: short stacking energy: -416.353 Base-Backbone interact. energy: -1.949 local terms energy: -497.283825 where: bonds (distance) C4'-P energy: -106.698 bonds (distance) P-C4' energy: -106.807 flat angles C4'-P-C4' energy: -91.072 flat angles P-C4'-P energy: -70.915 tors. eta vs tors. theta energy: -121.791 Dist. restrs. and SS energy: 16.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2238.973237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.973237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.743753 (E_RNA) where: Base-Base interactions energy: -1524.417 where: short stacking energy: -639.155 Base-Backbone interact. energy: -3.684 local terms energy: -714.642206 where: bonds (distance) C4'-P energy: -125.789 bonds (distance) P-C4' energy: -142.299 flat angles C4'-P-C4' energy: -146.416 flat angles P-C4'-P energy: -93.030 tors. eta vs tors. theta energy: -207.108 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2186.437912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.437912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.754795 (E_RNA) where: Base-Base interactions energy: -1506.165 where: short stacking energy: -635.473 Base-Backbone interact. energy: -2.170 local terms energy: -680.420116 where: bonds (distance) C4'-P energy: -112.212 bonds (distance) P-C4' energy: -124.935 flat angles C4'-P-C4' energy: -147.234 flat angles P-C4'-P energy: -95.185 tors. eta vs tors. theta energy: -200.854 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2091.602783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.602783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.635782 (E_RNA) where: Base-Base interactions energy: -1447.365 where: short stacking energy: -606.484 Base-Backbone interact. energy: -1.874 local terms energy: -648.396438 where: bonds (distance) C4'-P energy: -120.444 bonds (distance) P-C4' energy: -106.413 flat angles C4'-P-C4' energy: -139.655 flat angles P-C4'-P energy: -92.060 tors. eta vs tors. theta energy: -189.824 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2017.506223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.506223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.721857 (E_RNA) where: Base-Base interactions energy: -1375.832 where: short stacking energy: -584.186 Base-Backbone interact. energy: -0.875 local terms energy: -643.014421 where: bonds (distance) C4'-P energy: -120.031 bonds (distance) P-C4' energy: -121.965 flat angles C4'-P-C4' energy: -133.808 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -183.231 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: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1932.106007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.106007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.647615 (E_RNA) where: Base-Base interactions energy: -1328.117 where: short stacking energy: -535.543 Base-Backbone interact. energy: -0.704 local terms energy: -606.827127 where: bonds (distance) C4'-P energy: -104.134 bonds (distance) P-C4' energy: -107.975 flat angles C4'-P-C4' energy: -128.717 flat angles P-C4'-P energy: -83.812 tors. eta vs tors. theta energy: -182.189 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1833.046891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.046891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.641559 (E_RNA) where: Base-Base interactions energy: -1257.832 where: short stacking energy: -534.057 Base-Backbone interact. energy: -1.137 local terms energy: -578.672575 where: bonds (distance) C4'-P energy: -95.728 bonds (distance) P-C4' energy: -113.942 flat angles C4'-P-C4' energy: -127.208 flat angles P-C4'-P energy: -86.624 tors. eta vs tors. theta energy: -155.170 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1791.814541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.814541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.645143 (E_RNA) where: Base-Base interactions energy: -1256.189 where: short stacking energy: -508.609 Base-Backbone interact. energy: -2.900 local terms energy: -535.556216 where: bonds (distance) C4'-P energy: -90.958 bonds (distance) P-C4' energy: -87.122 flat angles C4'-P-C4' energy: -121.535 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: -157.277 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: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1660.056931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.056931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.173738 (E_RNA) where: Base-Base interactions energy: -1135.919 where: short stacking energy: -470.538 Base-Backbone interact. energy: -3.137 local terms energy: -525.117689 where: bonds (distance) C4'-P energy: -100.575 bonds (distance) P-C4' energy: -100.956 flat angles C4'-P-C4' energy: -129.989 flat angles P-C4'-P energy: -59.099 tors. eta vs tors. theta energy: -134.499 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1552.403794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.403794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.673825 (E_RNA) where: Base-Base interactions energy: -1061.495 where: short stacking energy: -433.949 Base-Backbone interact. energy: -2.126 local terms energy: -495.053364 where: bonds (distance) C4'-P energy: -92.554 bonds (distance) P-C4' energy: -91.582 flat angles C4'-P-C4' energy: -112.685 flat angles P-C4'-P energy: -82.546 tors. eta vs tors. theta energy: -115.686 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1530.413921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.413921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.560951 (E_RNA) where: Base-Base interactions energy: -1056.282 where: short stacking energy: -434.670 Base-Backbone interact. energy: 1.814 local terms energy: -487.093177 where: bonds (distance) C4'-P energy: -105.923 bonds (distance) P-C4' energy: -88.522 flat angles C4'-P-C4' energy: -110.395 flat angles P-C4'-P energy: -53.866 tors. eta vs tors. theta energy: -128.388 Dist. restrs. and SS energy: 11.147 (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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2234.008174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.008174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.541401 (E_RNA) where: Base-Base interactions energy: -1549.348 where: short stacking energy: -641.285 Base-Backbone interact. energy: -2.643 local terms energy: -684.550466 where: bonds (distance) C4'-P energy: -121.934 bonds (distance) P-C4' energy: -121.217 flat angles C4'-P-C4' energy: -137.474 flat angles P-C4'-P energy: -100.780 tors. eta vs tors. theta energy: -203.146 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2169.932234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.932234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.840389 (E_RNA) where: Base-Base interactions energy: -1480.390 where: short stacking energy: -644.824 Base-Backbone interact. energy: -1.572 local terms energy: -689.877921 where: bonds (distance) C4'-P energy: -115.404 bonds (distance) P-C4' energy: -128.010 flat angles C4'-P-C4' energy: -151.058 flat angles P-C4'-P energy: -93.143 tors. eta vs tors. theta energy: -202.262 Dist. restrs. and SS energy: 1.908 (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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2112.314472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.314472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.406864 (E_RNA) where: Base-Base interactions energy: -1460.386 where: short stacking energy: -592.417 Base-Backbone interact. energy: -2.223 local terms energy: -652.798064 where: bonds (distance) C4'-P energy: -115.737 bonds (distance) P-C4' energy: -130.825 flat angles C4'-P-C4' energy: -127.393 flat angles P-C4'-P energy: -87.940 tors. eta vs tors. theta energy: -190.903 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2004.347320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.347320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.980304 (E_RNA) where: Base-Base interactions energy: -1371.868 where: short stacking energy: -576.081 Base-Backbone interact. energy: 0.796 local terms energy: -635.908674 where: bonds (distance) C4'-P energy: -115.369 bonds (distance) P-C4' energy: -125.409 flat angles C4'-P-C4' energy: -121.122 flat angles P-C4'-P energy: -93.367 tors. eta vs tors. theta energy: -180.642 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1961.918458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.918458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.231590 (E_RNA) where: Base-Base interactions energy: -1365.112 where: short stacking energy: -553.492 Base-Backbone interact. energy: -2.118 local terms energy: -598.001439 where: bonds (distance) C4'-P energy: -109.138 bonds (distance) P-C4' energy: -98.364 flat angles C4'-P-C4' energy: -134.168 flat angles P-C4'-P energy: -83.014 tors. eta vs tors. theta energy: -173.318 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1940.042469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.042469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.272239 (E_RNA) where: Base-Base interactions energy: -1334.312 where: short stacking energy: -541.911 Base-Backbone interact. energy: -2.216 local terms energy: -607.744080 where: bonds (distance) C4'-P energy: -108.518 bonds (distance) P-C4' energy: -112.386 flat angles C4'-P-C4' energy: -122.228 flat angles P-C4'-P energy: -92.978 tors. eta vs tors. theta energy: -171.635 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1787.831018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.831018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.866491 (E_RNA) where: Base-Base interactions energy: -1206.260 where: short stacking energy: -510.724 Base-Backbone interact. energy: -1.368 local terms energy: -584.238259 where: bonds (distance) C4'-P energy: -111.196 bonds (distance) P-C4' energy: -109.479 flat angles C4'-P-C4' energy: -118.565 flat angles P-C4'-P energy: -94.032 tors. eta vs tors. theta energy: -150.966 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1587.106982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.106982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.790763 (E_RNA) where: Base-Base interactions energy: -1089.768 where: short stacking energy: -448.242 Base-Backbone interact. energy: -0.391 local terms energy: -499.631753 where: bonds (distance) C4'-P energy: -87.795 bonds (distance) P-C4' energy: -107.332 flat angles C4'-P-C4' energy: -104.824 flat angles P-C4'-P energy: -70.826 tors. eta vs tors. theta energy: -128.854 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1530.295789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.295789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.565143 (E_RNA) where: Base-Base interactions energy: -1059.312 where: short stacking energy: -432.891 Base-Backbone interact. energy: -1.707 local terms energy: -476.546024 where: bonds (distance) C4'-P energy: -85.727 bonds (distance) P-C4' energy: -111.679 flat angles C4'-P-C4' energy: -100.130 flat angles P-C4'-P energy: -58.637 tors. eta vs tors. theta energy: -120.373 Dist. restrs. and SS energy: 7.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1476.426183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.426183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.214200 (E_RNA) where: Base-Base interactions energy: -1029.561 where: short stacking energy: -430.286 Base-Backbone interact. energy: -0.855 local terms energy: -452.797832 where: bonds (distance) C4'-P energy: -79.308 bonds (distance) P-C4' energy: -68.112 flat angles C4'-P-C4' energy: -114.822 flat angles P-C4'-P energy: -73.493 tors. eta vs tors. theta energy: -117.063 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2226.753169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.753169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.800747 (E_RNA) where: Base-Base interactions energy: -1528.491 where: short stacking energy: -654.925 Base-Backbone interact. energy: -2.859 local terms energy: -696.450440 where: bonds (distance) C4'-P energy: -130.179 bonds (distance) P-C4' energy: -127.909 flat angles C4'-P-C4' energy: -140.524 flat angles P-C4'-P energy: -90.026 tors. eta vs tors. theta energy: -207.812 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2219.457919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.457919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.373175 (E_RNA) where: Base-Base interactions energy: -1547.024 where: short stacking energy: -654.554 Base-Backbone interact. energy: 2.056 local terms energy: -677.405559 where: bonds (distance) C4'-P energy: -122.021 bonds (distance) P-C4' energy: -117.228 flat angles C4'-P-C4' energy: -143.292 flat angles P-C4'-P energy: -91.885 tors. eta vs tors. theta energy: -202.979 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2087.927134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.927134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.041081 (E_RNA) where: Base-Base interactions energy: -1454.615 where: short stacking energy: -599.462 Base-Backbone interact. energy: 1.704 local terms energy: -641.129950 where: bonds (distance) C4'-P energy: -118.055 bonds (distance) P-C4' energy: -123.131 flat angles C4'-P-C4' energy: -132.939 flat angles P-C4'-P energy: -85.469 tors. eta vs tors. theta energy: -181.536 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2024.970294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.970294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.208777 (E_RNA) where: Base-Base interactions energy: -1393.776 where: short stacking energy: -576.370 Base-Backbone interact. energy: -0.109 local terms energy: -634.324019 where: bonds (distance) C4'-P energy: -113.064 bonds (distance) P-C4' energy: -113.094 flat angles C4'-P-C4' energy: -136.848 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -189.854 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1961.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.044970 (E_RNA) where: Base-Base interactions energy: -1359.131 where: short stacking energy: -555.564 Base-Backbone interact. energy: -4.492 local terms energy: -600.421979 where: bonds (distance) C4'-P energy: -110.410 bonds (distance) P-C4' energy: -103.800 flat angles C4'-P-C4' energy: -133.930 flat angles P-C4'-P energy: -82.052 tors. eta vs tors. theta energy: -170.231 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: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1847.449346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.449346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.643146 (E_RNA) where: Base-Base interactions energy: -1279.295 where: short stacking energy: -510.287 Base-Backbone interact. energy: -2.556 local terms energy: -570.791912 where: bonds (distance) C4'-P energy: -109.701 bonds (distance) P-C4' energy: -97.879 flat angles C4'-P-C4' energy: -122.110 flat angles P-C4'-P energy: -75.164 tors. eta vs tors. theta energy: -165.939 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1725.818724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.818724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.490563 (E_RNA) where: Base-Base interactions energy: -1173.949 where: short stacking energy: -483.972 Base-Backbone interact. energy: 2.844 local terms energy: -559.385415 where: bonds (distance) C4'-P energy: -108.331 bonds (distance) P-C4' energy: -115.847 flat angles C4'-P-C4' energy: -109.579 flat angles P-C4'-P energy: -66.801 tors. eta vs tors. theta energy: -158.827 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1649.023681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.023681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.773052 (E_RNA) where: Base-Base interactions energy: -1102.757 where: short stacking energy: -461.887 Base-Backbone interact. energy: -4.540 local terms energy: -544.476766 where: bonds (distance) C4'-P energy: -100.859 bonds (distance) P-C4' energy: -113.115 flat angles C4'-P-C4' energy: -118.540 flat angles P-C4'-P energy: -82.840 tors. eta vs tors. theta energy: -129.123 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1580.424992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.424992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.265113 (E_RNA) where: Base-Base interactions energy: -1058.719 where: short stacking energy: -430.266 Base-Backbone interact. energy: -2.194 local terms energy: -524.352152 where: bonds (distance) C4'-P energy: -109.998 bonds (distance) P-C4' energy: -98.143 flat angles C4'-P-C4' energy: -113.183 flat angles P-C4'-P energy: -80.270 tors. eta vs tors. theta energy: -122.758 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1463.199652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.199652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.257904 (E_RNA) where: Base-Base interactions energy: -978.946 where: short stacking energy: -396.487 Base-Backbone interact. energy: 5.835 local terms energy: -498.146541 where: bonds (distance) C4'-P energy: -92.684 bonds (distance) P-C4' energy: -99.843 flat angles C4'-P-C4' energy: -103.496 flat angles P-C4'-P energy: -82.768 tors. eta vs tors. theta energy: -119.356 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2238.287308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.287308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.512148 (E_RNA) where: Base-Base interactions energy: -1542.542 where: short stacking energy: -649.771 Base-Backbone interact. energy: -2.158 local terms energy: -695.811337 where: bonds (distance) C4'-P energy: -109.506 bonds (distance) P-C4' energy: -127.544 flat angles C4'-P-C4' energy: -150.239 flat angles P-C4'-P energy: -89.976 tors. eta vs tors. theta energy: -218.547 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2215.750796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.750796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.855460 (E_RNA) where: Base-Base interactions energy: -1541.745 where: short stacking energy: -606.080 Base-Backbone interact. energy: -1.996 local terms energy: -674.114034 where: bonds (distance) C4'-P energy: -119.737 bonds (distance) P-C4' energy: -117.408 flat angles C4'-P-C4' energy: -139.963 flat angles P-C4'-P energy: -102.944 tors. eta vs tors. theta energy: -194.062 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2080.140402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.140402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.807882 (E_RNA) where: Base-Base interactions energy: -1451.214 where: short stacking energy: -585.436 Base-Backbone interact. energy: 1.228 local terms energy: -634.821379 where: bonds (distance) C4'-P energy: -107.699 bonds (distance) P-C4' energy: -121.731 flat angles C4'-P-C4' energy: -141.005 flat angles P-C4'-P energy: -87.948 tors. eta vs tors. theta energy: -176.439 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1990.231241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.231241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.203129 (E_RNA) where: Base-Base interactions energy: -1369.207 where: short stacking energy: -574.657 Base-Backbone interact. energy: 1.633 local terms energy: -625.629095 where: bonds (distance) C4'-P energy: -109.196 bonds (distance) P-C4' energy: -111.372 flat angles C4'-P-C4' energy: -128.279 flat angles P-C4'-P energy: -100.057 tors. eta vs tors. theta energy: -176.725 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1930.563758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.563758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.023819 (E_RNA) where: Base-Base interactions energy: -1338.289 where: short stacking energy: -556.878 Base-Backbone interact. energy: -3.534 local terms energy: -591.201471 where: bonds (distance) C4'-P energy: -95.900 bonds (distance) P-C4' energy: -114.171 flat angles C4'-P-C4' energy: -127.118 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -168.534 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1840.555686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.555686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.635461 (E_RNA) where: Base-Base interactions energy: -1241.139 where: short stacking energy: -522.360 Base-Backbone interact. energy: -0.956 local terms energy: -603.541230 where: bonds (distance) C4'-P energy: -103.500 bonds (distance) P-C4' energy: -118.191 flat angles C4'-P-C4' energy: -130.153 flat angles P-C4'-P energy: -79.900 tors. eta vs tors. theta energy: -171.798 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1796.074524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.074524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.443193 (E_RNA) where: Base-Base interactions energy: -1220.630 where: short stacking energy: -520.691 Base-Backbone interact. energy: -3.318 local terms energy: -577.495371 where: bonds (distance) C4'-P energy: -84.325 bonds (distance) P-C4' energy: -124.572 flat angles C4'-P-C4' energy: -112.167 flat angles P-C4'-P energy: -87.793 tors. eta vs tors. theta energy: -168.637 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1619.402813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.402813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.333218 (E_RNA) where: Base-Base interactions energy: -1097.358 where: short stacking energy: -424.331 Base-Backbone interact. energy: -1.123 local terms energy: -524.852521 where: bonds (distance) C4'-P energy: -95.314 bonds (distance) P-C4' energy: -100.850 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -69.982 tors. eta vs tors. theta energy: -132.391 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1593.655540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.655540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.875547 (E_RNA) where: Base-Base interactions energy: -1078.979 where: short stacking energy: -462.151 Base-Backbone interact. energy: -1.191 local terms energy: -520.705875 where: bonds (distance) C4'-P energy: -95.784 bonds (distance) P-C4' energy: -120.953 flat angles C4'-P-C4' energy: -114.567 flat angles P-C4'-P energy: -62.669 tors. eta vs tors. theta energy: -126.733 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1509.364284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.364284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.563582 (E_RNA) where: Base-Base interactions energy: -1041.906 where: short stacking energy: -438.199 Base-Backbone interact. energy: -2.107 local terms energy: -468.550095 where: bonds (distance) C4'-P energy: -77.926 bonds (distance) P-C4' energy: -97.563 flat angles C4'-P-C4' energy: -109.719 flat angles P-C4'-P energy: -64.236 tors. eta vs tors. theta energy: -119.106 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: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2213.099760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.099760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.089229 (E_RNA) where: Base-Base interactions energy: -1523.454 where: short stacking energy: -632.472 Base-Backbone interact. energy: -2.175 local terms energy: -689.460070 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -121.328 flat angles C4'-P-C4' energy: -141.367 flat angles P-C4'-P energy: -101.048 tors. eta vs tors. theta energy: -202.676 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2184.137808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.137808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.199611 (E_RNA) where: Base-Base interactions energy: -1534.932 where: short stacking energy: -627.610 Base-Backbone interact. energy: -2.734 local terms energy: -651.533155 where: bonds (distance) C4'-P energy: -121.521 bonds (distance) P-C4' energy: -100.683 flat angles C4'-P-C4' energy: -134.735 flat angles P-C4'-P energy: -107.411 tors. eta vs tors. theta energy: -187.184 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: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2109.101023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.101023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.445520 (E_RNA) where: Base-Base interactions energy: -1472.983 where: short stacking energy: -565.695 Base-Backbone interact. energy: 1.750 local terms energy: -641.212094 where: bonds (distance) C4'-P energy: -117.238 bonds (distance) P-C4' energy: -119.531 flat angles C4'-P-C4' energy: -141.342 flat angles P-C4'-P energy: -91.949 tors. eta vs tors. theta energy: -171.152 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2004.184251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.184251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.327921 (E_RNA) where: Base-Base interactions energy: -1357.185 where: short stacking energy: -590.293 Base-Backbone interact. energy: -1.603 local terms energy: -647.540169 where: bonds (distance) C4'-P energy: -120.800 bonds (distance) P-C4' energy: -111.868 flat angles C4'-P-C4' energy: -134.665 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -183.352 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: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1944.900111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.900111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.483837 (E_RNA) where: Base-Base interactions energy: -1336.412 where: short stacking energy: -564.532 Base-Backbone interact. energy: -1.685 local terms energy: -609.387163 where: bonds (distance) C4'-P energy: -97.137 bonds (distance) P-C4' energy: -108.022 flat angles C4'-P-C4' energy: -137.068 flat angles P-C4'-P energy: -90.958 tors. eta vs tors. theta energy: -176.203 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1877.587023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.291140 (E_RNA) where: Base-Base interactions energy: -1308.572 where: short stacking energy: -528.659 Base-Backbone interact. energy: 0.904 local terms energy: -574.622574 where: bonds (distance) C4'-P energy: -107.298 bonds (distance) P-C4' energy: -80.548 flat angles C4'-P-C4' energy: -132.141 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -174.491 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1808.564521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.564521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.678848 (E_RNA) where: Base-Base interactions energy: -1268.361 where: short stacking energy: -541.732 Base-Backbone interact. energy: 2.202 local terms energy: -545.519714 where: bonds (distance) C4'-P energy: -88.510 bonds (distance) P-C4' energy: -94.628 flat angles C4'-P-C4' energy: -127.356 flat angles P-C4'-P energy: -71.334 tors. eta vs tors. theta energy: -163.692 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: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1690.140533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.140533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.836900 (E_RNA) where: Base-Base interactions energy: -1156.132 where: short stacking energy: -491.315 Base-Backbone interact. energy: -0.057 local terms energy: -537.647396 where: bonds (distance) C4'-P energy: -100.865 bonds (distance) P-C4' energy: -94.390 flat angles C4'-P-C4' energy: -116.433 flat angles P-C4'-P energy: -76.605 tors. eta vs tors. theta energy: -149.354 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1639.401736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.401736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.717252 (E_RNA) where: Base-Base interactions energy: -1113.461 where: short stacking energy: -440.741 Base-Backbone interact. energy: -3.976 local terms energy: -526.279984 where: bonds (distance) C4'-P energy: -99.179 bonds (distance) P-C4' energy: -111.509 flat angles C4'-P-C4' energy: -105.441 flat angles P-C4'-P energy: -78.667 tors. eta vs tors. theta energy: -131.484 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1482.961368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.961368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.350307 (E_RNA) where: Base-Base interactions energy: -991.174 where: short stacking energy: -405.180 Base-Backbone interact. energy: 7.010 local terms energy: -502.186080 where: bonds (distance) C4'-P energy: -103.202 bonds (distance) P-C4' energy: -100.381 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -71.027 tors. eta vs tors. theta energy: -108.950 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: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2238.831949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.831949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.508606 (E_RNA) where: Base-Base interactions energy: -1527.623 where: short stacking energy: -649.879 Base-Backbone interact. energy: -2.649 local terms energy: -710.236897 where: bonds (distance) C4'-P energy: -126.154 bonds (distance) P-C4' energy: -125.038 flat angles C4'-P-C4' energy: -153.385 flat angles P-C4'-P energy: -98.013 tors. eta vs tors. theta energy: -207.646 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2205.525028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.525028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.625906 (E_RNA) where: Base-Base interactions energy: -1555.157 where: short stacking energy: -640.975 Base-Backbone interact. energy: -3.655 local terms energy: -648.813959 where: bonds (distance) C4'-P energy: -106.452 bonds (distance) P-C4' energy: -124.812 flat angles C4'-P-C4' energy: -135.944 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -193.327 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2064.566827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.566827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.302705 (E_RNA) where: Base-Base interactions energy: -1447.408 where: short stacking energy: -578.753 Base-Backbone interact. energy: -0.872 local terms energy: -619.022208 where: bonds (distance) C4'-P energy: -124.292 bonds (distance) P-C4' energy: -106.065 flat angles C4'-P-C4' energy: -134.088 flat angles P-C4'-P energy: -77.268 tors. eta vs tors. theta energy: -177.309 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1999.529948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.529948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.204376 (E_RNA) where: Base-Base interactions energy: -1380.030 where: short stacking energy: -565.402 Base-Backbone interact. energy: -3.059 local terms energy: -619.115033 where: bonds (distance) C4'-P energy: -109.508 bonds (distance) P-C4' energy: -112.647 flat angles C4'-P-C4' energy: -137.232 flat angles P-C4'-P energy: -82.596 tors. eta vs tors. theta energy: -177.131 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1968.969534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.969534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.615751 (E_RNA) where: Base-Base interactions energy: -1337.656 where: short stacking energy: -574.855 Base-Backbone interact. energy: -2.288 local terms energy: -631.671503 where: bonds (distance) C4'-P energy: -113.342 bonds (distance) P-C4' energy: -115.608 flat angles C4'-P-C4' energy: -136.020 flat angles P-C4'-P energy: -81.147 tors. eta vs tors. theta energy: -185.554 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1853.092476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.092476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.560270 (E_RNA) where: Base-Base interactions energy: -1271.635 where: short stacking energy: -536.052 Base-Backbone interact. energy: 1.871 local terms energy: -590.795838 where: bonds (distance) C4'-P energy: -101.435 bonds (distance) P-C4' energy: -122.630 flat angles C4'-P-C4' energy: -121.118 flat angles P-C4'-P energy: -69.346 tors. eta vs tors. theta energy: -176.266 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1750.801830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.801830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.546398 (E_RNA) where: Base-Base interactions energy: -1209.967 where: short stacking energy: -494.888 Base-Backbone interact. energy: 1.634 local terms energy: -549.212803 where: bonds (distance) C4'-P energy: -103.705 bonds (distance) P-C4' energy: -110.123 flat angles C4'-P-C4' energy: -119.893 flat angles P-C4'-P energy: -68.695 tors. eta vs tors. theta energy: -146.796 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1670.113739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.113739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.832206 (E_RNA) where: Base-Base interactions energy: -1147.114 where: short stacking energy: -477.537 Base-Backbone interact. energy: -1.036 local terms energy: -527.682004 where: bonds (distance) C4'-P energy: -77.078 bonds (distance) P-C4' energy: -112.559 flat angles C4'-P-C4' energy: -121.774 flat angles P-C4'-P energy: -76.092 tors. eta vs tors. theta energy: -140.179 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1607.168167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.168167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.573982 (E_RNA) where: Base-Base interactions energy: -1096.737 where: short stacking energy: -457.315 Base-Backbone interact. energy: -0.162 local terms energy: -514.674225 where: bonds (distance) C4'-P energy: -95.843 bonds (distance) P-C4' energy: -101.421 flat angles C4'-P-C4' energy: -109.411 flat angles P-C4'-P energy: -75.842 tors. eta vs tors. theta energy: -132.158 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1487.957249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.957249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.870069 (E_RNA) where: Base-Base interactions energy: -990.102 where: short stacking energy: -407.283 Base-Backbone interact. energy: 0.574 local terms energy: -506.341977 where: bonds (distance) C4'-P energy: -107.071 bonds (distance) P-C4' energy: -95.230 flat angles C4'-P-C4' energy: -121.993 flat angles P-C4'-P energy: -60.440 tors. eta vs tors. theta energy: -121.607 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2242.207981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.207981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.023631 (E_RNA) where: Base-Base interactions energy: -1521.972 where: short stacking energy: -647.554 Base-Backbone interact. energy: -0.863 local terms energy: -721.188104 where: bonds (distance) C4'-P energy: -129.590 bonds (distance) P-C4' energy: -129.577 flat angles C4'-P-C4' energy: -148.176 flat angles P-C4'-P energy: -101.636 tors. eta vs tors. theta energy: -212.209 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2208.281442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.281442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.189499 (E_RNA) where: Base-Base interactions energy: -1537.571 where: short stacking energy: -641.789 Base-Backbone interact. energy: -3.017 local terms energy: -669.601773 where: bonds (distance) C4'-P energy: -119.358 bonds (distance) P-C4' energy: -116.383 flat angles C4'-P-C4' energy: -144.910 flat angles P-C4'-P energy: -91.881 tors. eta vs tors. theta energy: -197.070 Dist. restrs. and SS energy: 1.908 (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: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2046.102713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.102713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.333733 (E_RNA) where: Base-Base interactions energy: -1434.195 where: short stacking energy: -585.648 Base-Backbone interact. energy: 6.354 local terms energy: -622.493023 where: bonds (distance) C4'-P energy: -120.513 bonds (distance) P-C4' energy: -117.146 flat angles C4'-P-C4' energy: -117.844 flat angles P-C4'-P energy: -85.198 tors. eta vs tors. theta energy: -181.791 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2001.264893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.264893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.645344 (E_RNA) where: Base-Base interactions energy: -1375.606 where: short stacking energy: -583.764 Base-Backbone interact. energy: -4.450 local terms energy: -623.589200 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -115.055 flat angles C4'-P-C4' energy: -129.933 flat angles P-C4'-P energy: -86.571 tors. eta vs tors. theta energy: -183.185 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1939.998966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.998966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.936946 (E_RNA) where: Base-Base interactions energy: -1330.802 where: short stacking energy: -555.057 Base-Backbone interact. energy: -1.743 local terms energy: -612.392110 where: bonds (distance) C4'-P energy: -109.715 bonds (distance) P-C4' energy: -95.367 flat angles C4'-P-C4' energy: -129.854 flat angles P-C4'-P energy: -95.036 tors. eta vs tors. theta energy: -182.420 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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1876.851046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.851046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.089647 (E_RNA) where: Base-Base interactions energy: -1278.031 where: short stacking energy: -557.233 Base-Backbone interact. energy: 3.875 local terms energy: -606.933616 where: bonds (distance) C4'-P energy: -102.563 bonds (distance) P-C4' energy: -111.144 flat angles C4'-P-C4' energy: -127.078 flat angles P-C4'-P energy: -83.126 tors. eta vs tors. theta energy: -183.023 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1758.789299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.789299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.033422 (E_RNA) where: Base-Base interactions energy: -1188.996 where: short stacking energy: -509.007 Base-Backbone interact. energy: 1.687 local terms energy: -577.725136 where: bonds (distance) C4'-P energy: -99.915 bonds (distance) P-C4' energy: -113.586 flat angles C4'-P-C4' energy: -124.931 flat angles P-C4'-P energy: -83.801 tors. eta vs tors. theta energy: -155.492 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1747.275167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.275167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.856946 (E_RNA) where: Base-Base interactions energy: -1201.158 where: short stacking energy: -504.929 Base-Backbone interact. energy: -1.232 local terms energy: -548.466867 where: bonds (distance) C4'-P energy: -93.928 bonds (distance) P-C4' energy: -97.906 flat angles C4'-P-C4' energy: -112.156 flat angles P-C4'-P energy: -85.090 tors. eta vs tors. theta energy: -159.387 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1583.833509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.833509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.700176 (E_RNA) where: Base-Base interactions energy: -1086.081 where: short stacking energy: -447.603 Base-Backbone interact. energy: -2.009 local terms energy: -500.610040 where: bonds (distance) C4'-P energy: -96.199 bonds (distance) P-C4' energy: -92.855 flat angles C4'-P-C4' energy: -95.179 flat angles P-C4'-P energy: -67.972 tors. eta vs tors. theta energy: -148.405 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1495.344727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.344727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.756473 (E_RNA) where: Base-Base interactions energy: -1026.677 where: short stacking energy: -428.255 Base-Backbone interact. energy: -1.285 local terms energy: -474.794978 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -105.796 flat angles P-C4'-P energy: -67.252 tors. eta vs tors. theta energy: -114.960 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2221.936148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.936148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.312875 (E_RNA) where: Base-Base interactions energy: -1504.418 where: short stacking energy: -647.752 Base-Backbone interact. energy: -1.878 local terms energy: -719.016870 where: bonds (distance) C4'-P energy: -126.927 bonds (distance) P-C4' energy: -131.399 flat angles C4'-P-C4' energy: -138.562 flat angles P-C4'-P energy: -104.560 tors. eta vs tors. theta energy: -217.568 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2213.256282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.256282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.365418 (E_RNA) where: Base-Base interactions energy: -1529.856 where: short stacking energy: -631.106 Base-Backbone interact. energy: -1.812 local terms energy: -683.697989 where: bonds (distance) C4'-P energy: -118.638 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -138.803 flat angles P-C4'-P energy: -100.778 tors. eta vs tors. theta energy: -202.315 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2033.946352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.946352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.116317 (E_RNA) where: Base-Base interactions energy: -1407.332 where: short stacking energy: -588.251 Base-Backbone interact. energy: -0.333 local terms energy: -629.450462 where: bonds (distance) C4'-P energy: -115.422 bonds (distance) P-C4' energy: -110.202 flat angles C4'-P-C4' energy: -133.527 flat angles P-C4'-P energy: -92.269 tors. eta vs tors. theta energy: -178.031 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1983.654014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.654014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.350342 (E_RNA) where: Base-Base interactions energy: -1358.962 where: short stacking energy: -568.205 Base-Backbone interact. energy: -3.122 local terms energy: -623.266146 where: bonds (distance) C4'-P energy: -111.007 bonds (distance) P-C4' energy: -111.024 flat angles C4'-P-C4' energy: -128.293 flat angles P-C4'-P energy: -92.064 tors. eta vs tors. theta energy: -180.878 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2020.315583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.315583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.184339 (E_RNA) where: Base-Base interactions energy: -1381.829 where: short stacking energy: -581.440 Base-Backbone interact. energy: -1.428 local terms energy: -640.927807 where: bonds (distance) C4'-P energy: -117.269 bonds (distance) P-C4' energy: -109.461 flat angles C4'-P-C4' energy: -134.871 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -194.511 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1842.148841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.148841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.092254 (E_RNA) where: Base-Base interactions energy: -1259.742 where: short stacking energy: -534.128 Base-Backbone interact. energy: -0.836 local terms energy: -584.514529 where: bonds (distance) C4'-P energy: -103.039 bonds (distance) P-C4' energy: -117.634 flat angles C4'-P-C4' energy: -102.060 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -169.835 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1731.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.652616 (E_RNA) where: Base-Base interactions energy: -1199.814 where: short stacking energy: -489.065 Base-Backbone interact. energy: -4.678 local terms energy: -529.160373 where: bonds (distance) C4'-P energy: -106.269 bonds (distance) P-C4' energy: -97.463 flat angles C4'-P-C4' energy: -118.614 flat angles P-C4'-P energy: -71.104 tors. eta vs tors. theta energy: -135.711 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1671.272657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.272657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.375195 (E_RNA) where: Base-Base interactions energy: -1149.712 where: short stacking energy: -480.158 Base-Backbone interact. energy: -2.772 local terms energy: -522.891155 where: bonds (distance) C4'-P energy: -110.667 bonds (distance) P-C4' energy: -98.237 flat angles C4'-P-C4' energy: -106.548 flat angles P-C4'-P energy: -64.881 tors. eta vs tors. theta energy: -142.557 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1626.900879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.900879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.491736 (E_RNA) where: Base-Base interactions energy: -1112.727 where: short stacking energy: -434.576 Base-Backbone interact. energy: 0.337 local terms energy: -519.100908 where: bonds (distance) C4'-P energy: -90.425 bonds (distance) P-C4' energy: -108.166 flat angles C4'-P-C4' energy: -108.142 flat angles P-C4'-P energy: -75.609 tors. eta vs tors. theta energy: -136.759 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1507.389791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.389791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.189651 (E_RNA) where: Base-Base interactions energy: -1020.651 where: short stacking energy: -421.686 Base-Backbone interact. energy: -2.290 local terms energy: -489.248838 where: bonds (distance) C4'-P energy: -93.185 bonds (distance) P-C4' energy: -109.064 flat angles C4'-P-C4' energy: -104.280 flat angles P-C4'-P energy: -61.318 tors. eta vs tors. theta energy: -121.402 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2204.033246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.033246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.540307 (E_RNA) where: Base-Base interactions energy: -1508.383 where: short stacking energy: -643.823 Base-Backbone interact. energy: -4.091 local terms energy: -694.066063 where: bonds (distance) C4'-P energy: -101.704 bonds (distance) P-C4' energy: -134.434 flat angles C4'-P-C4' energy: -142.935 flat angles P-C4'-P energy: -94.039 tors. eta vs tors. theta energy: -220.953 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: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2218.708275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.708275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.097331 (E_RNA) where: Base-Base interactions energy: -1538.762 where: short stacking energy: -613.026 Base-Backbone interact. energy: -4.079 local terms energy: -678.257112 where: bonds (distance) C4'-P energy: -116.947 bonds (distance) P-C4' energy: -120.166 flat angles C4'-P-C4' energy: -139.254 flat angles P-C4'-P energy: -98.951 tors. eta vs tors. theta energy: -202.939 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2048.119611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.119611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.339084 (E_RNA) where: Base-Base interactions energy: -1395.138 where: short stacking energy: -550.359 Base-Backbone interact. energy: -3.471 local terms energy: -651.729679 where: bonds (distance) C4'-P energy: -119.616 bonds (distance) P-C4' energy: -116.459 flat angles C4'-P-C4' energy: -140.746 flat angles P-C4'-P energy: -96.464 tors. eta vs tors. theta energy: -178.444 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2008.137761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.137761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.597265 (E_RNA) where: Base-Base interactions energy: -1374.512 where: short stacking energy: -552.313 Base-Backbone interact. energy: -3.358 local terms energy: -632.727674 where: bonds (distance) C4'-P energy: -109.833 bonds (distance) P-C4' energy: -112.923 flat angles C4'-P-C4' energy: -140.946 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -185.483 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1974.452791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.452791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.034814 (E_RNA) where: Base-Base interactions energy: -1350.097 where: short stacking energy: -560.667 Base-Backbone interact. energy: -0.946 local terms energy: -627.991772 where: bonds (distance) C4'-P energy: -108.132 bonds (distance) P-C4' energy: -103.197 flat angles C4'-P-C4' energy: -136.674 flat angles P-C4'-P energy: -89.816 tors. eta vs tors. theta energy: -190.173 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1849.850638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.850638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.897763 (E_RNA) where: Base-Base interactions energy: -1291.971 where: short stacking energy: -541.037 Base-Backbone interact. energy: -2.608 local terms energy: -560.318709 where: bonds (distance) C4'-P energy: -90.918 bonds (distance) P-C4' energy: -114.405 flat angles C4'-P-C4' energy: -115.333 flat angles P-C4'-P energy: -62.541 tors. eta vs tors. theta energy: -177.122 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1698.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.408302 (E_RNA) where: Base-Base interactions energy: -1170.708 where: short stacking energy: -477.381 Base-Backbone interact. energy: -2.138 local terms energy: -529.562205 where: bonds (distance) C4'-P energy: -102.071 bonds (distance) P-C4' energy: -96.125 flat angles C4'-P-C4' energy: -111.248 flat angles P-C4'-P energy: -74.124 tors. eta vs tors. theta energy: -145.994 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1681.136777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.136777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.365557 (E_RNA) where: Base-Base interactions energy: -1144.354 where: short stacking energy: -472.148 Base-Backbone interact. energy: -1.511 local terms energy: -537.500935 where: bonds (distance) C4'-P energy: -102.018 bonds (distance) P-C4' energy: -100.986 flat angles C4'-P-C4' energy: -116.194 flat angles P-C4'-P energy: -71.966 tors. eta vs tors. theta energy: -146.336 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1565.079935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.079935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.775015 (E_RNA) where: Base-Base interactions energy: -1085.428 where: short stacking energy: -448.921 Base-Backbone interact. energy: -0.795 local terms energy: -488.551911 where: bonds (distance) C4'-P energy: -84.060 bonds (distance) P-C4' energy: -98.223 flat angles C4'-P-C4' energy: -110.890 flat angles P-C4'-P energy: -58.596 tors. eta vs tors. theta energy: -136.783 Dist. restrs. and SS energy: 9.695 (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: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1515.324877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.324877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.230832 (E_RNA) where: Base-Base interactions energy: -1042.496 where: short stacking energy: -431.249 Base-Backbone interact. energy: 0.387 local terms energy: -480.122210 where: bonds (distance) C4'-P energy: -69.295 bonds (distance) P-C4' energy: -111.676 flat angles C4'-P-C4' energy: -106.438 flat angles P-C4'-P energy: -76.159 tors. eta vs tors. theta energy: -116.553 Dist. restrs. and SS energy: 6.906 (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: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2211.855661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.855661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.392680 (E_RNA) where: Base-Base interactions energy: -1509.767 where: short stacking energy: -620.022 Base-Backbone interact. energy: -2.193 local terms energy: -702.432826 where: bonds (distance) C4'-P energy: -128.131 bonds (distance) P-C4' energy: -125.846 flat angles C4'-P-C4' energy: -139.836 flat angles P-C4'-P energy: -95.866 tors. eta vs tors. theta energy: -212.753 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2203.980134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.980134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.662428 (E_RNA) where: Base-Base interactions energy: -1548.618 where: short stacking energy: -627.528 Base-Backbone interact. energy: -2.658 local terms energy: -655.386752 where: bonds (distance) C4'-P energy: -101.293 bonds (distance) P-C4' energy: -121.674 flat angles C4'-P-C4' energy: -150.826 flat angles P-C4'-P energy: -84.049 tors. eta vs tors. theta energy: -197.545 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2082.545159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.545159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.097935 (E_RNA) where: Base-Base interactions energy: -1441.417 where: short stacking energy: -572.185 Base-Backbone interact. energy: -2.780 local terms energy: -640.901649 where: bonds (distance) C4'-P energy: -120.235 bonds (distance) P-C4' energy: -116.620 flat angles C4'-P-C4' energy: -130.715 flat angles P-C4'-P energy: -95.710 tors. eta vs tors. theta energy: -177.622 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2005.795473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.795473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.345048 (E_RNA) where: Base-Base interactions energy: -1376.406 where: short stacking energy: -562.190 Base-Backbone interact. energy: 0.905 local terms energy: -632.844148 where: bonds (distance) C4'-P energy: -108.620 bonds (distance) P-C4' energy: -110.648 flat angles C4'-P-C4' energy: -135.232 flat angles P-C4'-P energy: -84.029 tors. eta vs tors. theta energy: -194.315 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1943.652300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.652300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.764174 (E_RNA) where: Base-Base interactions energy: -1350.108 where: short stacking energy: -561.208 Base-Backbone interact. energy: -1.897 local terms energy: -595.759249 where: bonds (distance) C4'-P energy: -100.646 bonds (distance) P-C4' energy: -111.804 flat angles C4'-P-C4' energy: -125.378 flat angles P-C4'-P energy: -70.669 tors. eta vs tors. theta energy: -187.261 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1818.258409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.258409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.153568 (E_RNA) where: Base-Base interactions energy: -1269.893 where: short stacking energy: -533.478 Base-Backbone interact. energy: 5.461 local terms energy: -557.721974 where: bonds (distance) C4'-P energy: -98.464 bonds (distance) P-C4' energy: -100.433 flat angles C4'-P-C4' energy: -127.242 flat angles P-C4'-P energy: -84.702 tors. eta vs tors. theta energy: -146.880 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1696.216851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.216851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.902977 (E_RNA) where: Base-Base interactions energy: -1173.828 where: short stacking energy: -479.836 Base-Backbone interact. energy: -0.776 local terms energy: -529.299130 where: bonds (distance) C4'-P energy: -102.713 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -116.108 flat angles P-C4'-P energy: -68.543 tors. eta vs tors. theta energy: -146.339 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1693.418460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.418460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.614037 (E_RNA) where: Base-Base interactions energy: -1142.628 where: short stacking energy: -485.695 Base-Backbone interact. energy: -2.335 local terms energy: -555.650495 where: bonds (distance) C4'-P energy: -94.603 bonds (distance) P-C4' energy: -102.292 flat angles C4'-P-C4' energy: -110.466 flat angles P-C4'-P energy: -85.322 tors. eta vs tors. theta energy: -162.967 Dist. restrs. and SS energy: 7.196 (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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1549.261375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.261375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.499217 (E_RNA) where: Base-Base interactions energy: -1050.000 where: short stacking energy: -414.673 Base-Backbone interact. energy: -1.924 local terms energy: -501.574485 where: bonds (distance) C4'-P energy: -92.459 bonds (distance) P-C4' energy: -99.492 flat angles C4'-P-C4' energy: -110.670 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: -124.969 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: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1476.881184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.881184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.576272 (E_RNA) where: Base-Base interactions energy: -989.982 where: short stacking energy: -408.208 Base-Backbone interact. energy: 1.029 local terms energy: -490.623089 where: bonds (distance) C4'-P energy: -103.512 bonds (distance) P-C4' energy: -105.861 flat angles C4'-P-C4' energy: -98.360 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -126.122 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: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2215.707160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.707160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.004246 (E_RNA) where: Base-Base interactions energy: -1509.666 where: short stacking energy: -649.394 Base-Backbone interact. energy: -1.077 local terms energy: -708.261037 where: bonds (distance) C4'-P energy: -135.830 bonds (distance) P-C4' energy: -123.397 flat angles C4'-P-C4' energy: -137.840 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -218.271 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2198.184309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.184309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.841391 (E_RNA) where: Base-Base interactions energy: -1540.923 where: short stacking energy: -624.641 Base-Backbone interact. energy: -2.931 local terms energy: -657.987046 where: bonds (distance) C4'-P energy: -119.150 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -142.805 flat angles P-C4'-P energy: -93.794 tors. eta vs tors. theta energy: -191.385 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2079.535085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.535085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.957442 (E_RNA) where: Base-Base interactions energy: -1449.576 where: short stacking energy: -587.194 Base-Backbone interact. energy: 2.631 local terms energy: -635.012929 where: bonds (distance) C4'-P energy: -121.814 bonds (distance) P-C4' energy: -106.019 flat angles C4'-P-C4' energy: -133.659 flat angles P-C4'-P energy: -100.130 tors. eta vs tors. theta energy: -173.390 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: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1993.585021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.585021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.533289 (E_RNA) where: Base-Base interactions energy: -1368.862 where: short stacking energy: -572.111 Base-Backbone interact. energy: -2.333 local terms energy: -624.338879 where: bonds (distance) C4'-P energy: -112.145 bonds (distance) P-C4' energy: -101.896 flat angles C4'-P-C4' energy: -144.141 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: -185.656 Dist. restrs. and SS energy: 1.948 (S_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: 190 Temperature: 1.100000 Total energy: -1978.633531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.633531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.957670 (E_RNA) where: Base-Base interactions energy: -1353.734 where: short stacking energy: -579.989 Base-Backbone interact. energy: -3.045 local terms energy: -625.178490 where: bonds (distance) C4'-P energy: -108.031 bonds (distance) P-C4' energy: -120.756 flat angles C4'-P-C4' energy: -123.664 flat angles P-C4'-P energy: -89.948 tors. eta vs tors. theta energy: -182.780 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1823.985407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.066306 (E_RNA) where: Base-Base interactions energy: -1250.643 where: short stacking energy: -537.734 Base-Backbone interact. energy: 0.249 local terms energy: -577.671774 where: bonds (distance) C4'-P energy: -100.877 bonds (distance) P-C4' energy: -94.467 flat angles C4'-P-C4' energy: -131.808 flat angles P-C4'-P energy: -91.311 tors. eta vs tors. theta energy: -159.209 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1668.389501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.389501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.017433 (E_RNA) where: Base-Base interactions energy: -1126.185 where: short stacking energy: -470.277 Base-Backbone interact. energy: -1.555 local terms energy: -543.277222 where: bonds (distance) C4'-P energy: -99.439 bonds (distance) P-C4' energy: -103.675 flat angles C4'-P-C4' energy: -124.581 flat angles P-C4'-P energy: -74.583 tors. eta vs tors. theta energy: -140.998 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: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1724.952349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.952349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.716167 (E_RNA) where: Base-Base interactions energy: -1162.812 where: short stacking energy: -498.490 Base-Backbone interact. energy: -1.271 local terms energy: -564.633772 where: bonds (distance) C4'-P energy: -109.837 bonds (distance) P-C4' energy: -97.629 flat angles C4'-P-C4' energy: -137.934 flat angles P-C4'-P energy: -66.698 tors. eta vs tors. theta energy: -152.535 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1591.511140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.511140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.095923 (E_RNA) where: Base-Base interactions energy: -1081.278 where: short stacking energy: -444.759 Base-Backbone interact. energy: -1.375 local terms energy: -514.442701 where: bonds (distance) C4'-P energy: -101.506 bonds (distance) P-C4' energy: -96.778 flat angles C4'-P-C4' energy: -104.525 flat angles P-C4'-P energy: -77.321 tors. eta vs tors. theta energy: -134.312 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1498.302511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.302511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.559226 (E_RNA) where: Base-Base interactions energy: -1021.302 where: short stacking energy: -418.256 Base-Backbone interact. energy: -2.248 local terms energy: -489.008477 where: bonds (distance) C4'-P energy: -113.168 bonds (distance) P-C4' energy: -106.818 flat angles C4'-P-C4' energy: -85.371 flat angles P-C4'-P energy: -62.459 tors. eta vs tors. theta energy: -121.192 Dist. restrs. and SS energy: 14.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2235.447588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.447588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.579195 (E_RNA) where: Base-Base interactions energy: -1534.823 where: short stacking energy: -649.629 Base-Backbone interact. energy: -0.157 local terms energy: -702.598993 where: bonds (distance) C4'-P energy: -127.841 bonds (distance) P-C4' energy: -120.231 flat angles C4'-P-C4' energy: -149.224 flat angles P-C4'-P energy: -96.211 tors. eta vs tors. theta energy: -209.092 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2228.636033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.636033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.245258 (E_RNA) where: Base-Base interactions energy: -1535.052 where: short stacking energy: -644.013 Base-Backbone interact. energy: -0.516 local terms energy: -696.676805 where: bonds (distance) C4'-P energy: -118.461 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -150.162 flat angles P-C4'-P energy: -96.656 tors. eta vs tors. theta energy: -201.928 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2068.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.864838 (E_RNA) where: Base-Base interactions energy: -1434.583 where: short stacking energy: -596.628 Base-Backbone interact. energy: -1.334 local terms energy: -634.947978 where: bonds (distance) C4'-P energy: -115.911 bonds (distance) P-C4' energy: -125.175 flat angles C4'-P-C4' energy: -133.047 flat angles P-C4'-P energy: -84.536 tors. eta vs tors. theta energy: -176.279 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2060.497624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.497624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.910005 (E_RNA) where: Base-Base interactions energy: -1436.337 where: short stacking energy: -606.817 Base-Backbone interact. energy: 0.860 local terms energy: -626.432327 where: bonds (distance) C4'-P energy: -111.455 bonds (distance) P-C4' energy: -91.803 flat angles C4'-P-C4' energy: -141.517 flat angles P-C4'-P energy: -96.140 tors. eta vs tors. theta energy: -185.518 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: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1950.580360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.580360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.606565 (E_RNA) where: Base-Base interactions energy: -1319.651 where: short stacking energy: -535.991 Base-Backbone interact. energy: -1.881 local terms energy: -632.074316 where: bonds (distance) C4'-P energy: -116.853 bonds (distance) P-C4' energy: -124.790 flat angles C4'-P-C4' energy: -132.369 flat angles P-C4'-P energy: -84.779 tors. eta vs tors. theta energy: -173.283 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1780.131889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.131889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.352870 (E_RNA) where: Base-Base interactions energy: -1202.802 where: short stacking energy: -497.340 Base-Backbone interact. energy: -1.628 local terms energy: -581.922686 where: bonds (distance) C4'-P energy: -111.563 bonds (distance) P-C4' energy: -119.258 flat angles C4'-P-C4' energy: -110.759 flat angles P-C4'-P energy: -88.202 tors. eta vs tors. theta energy: -152.140 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: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1721.905635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.905635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.093734 (E_RNA) where: Base-Base interactions energy: -1197.564 where: short stacking energy: -480.385 Base-Backbone interact. energy: -0.158 local terms energy: -527.371388 where: bonds (distance) C4'-P energy: -107.022 bonds (distance) P-C4' energy: -95.922 flat angles C4'-P-C4' energy: -122.944 flat angles P-C4'-P energy: -65.294 tors. eta vs tors. theta energy: -136.190 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: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1627.353656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.353656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.461735 (E_RNA) where: Base-Base interactions energy: -1103.945 where: short stacking energy: -454.377 Base-Backbone interact. energy: -3.534 local terms energy: -523.983099 where: bonds (distance) C4'-P energy: -98.773 bonds (distance) P-C4' energy: -105.594 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -70.108 tors. eta vs tors. theta energy: -133.869 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1499.793098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.793098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.314293 (E_RNA) where: Base-Base interactions energy: -1023.126 where: short stacking energy: -418.318 Base-Backbone interact. energy: -2.768 local terms energy: -488.420568 where: bonds (distance) C4'-P energy: -98.428 bonds (distance) P-C4' energy: -104.362 flat angles C4'-P-C4' energy: -109.475 flat angles P-C4'-P energy: -60.610 tors. eta vs tors. theta energy: -115.545 Dist. restrs. and SS energy: 14.521 (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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1557.506989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.506989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.821161 (E_RNA) where: Base-Base interactions energy: -1078.812 where: short stacking energy: -431.446 Base-Backbone interact. energy: 1.253 local terms energy: -489.262190 where: bonds (distance) C4'-P energy: -96.773 bonds (distance) P-C4' energy: -92.984 flat angles C4'-P-C4' energy: -105.279 flat angles P-C4'-P energy: -59.205 tors. eta vs tors. theta energy: -135.021 Dist. restrs. and SS energy: 9.314 (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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2213.630323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.630323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.684520 (E_RNA) where: Base-Base interactions energy: -1506.584 where: short stacking energy: -640.827 Base-Backbone interact. energy: -2.523 local terms energy: -706.577122 where: bonds (distance) C4'-P energy: -133.151 bonds (distance) P-C4' energy: -116.993 flat angles C4'-P-C4' energy: -145.437 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -210.045 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2230.903030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.903030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.199850 (E_RNA) where: Base-Base interactions energy: -1535.686 where: short stacking energy: -629.059 Base-Backbone interact. energy: -1.902 local terms energy: -695.611890 where: bonds (distance) C4'-P energy: -125.115 bonds (distance) P-C4' energy: -130.887 flat angles C4'-P-C4' energy: -147.538 flat angles P-C4'-P energy: -96.840 tors. eta vs tors. theta energy: -195.232 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2084.444037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.444037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.643558 (E_RNA) where: Base-Base interactions energy: -1446.524 where: short stacking energy: -579.890 Base-Backbone interact. energy: -3.012 local terms energy: -636.107223 where: bonds (distance) C4'-P energy: -119.782 bonds (distance) P-C4' energy: -118.891 flat angles C4'-P-C4' energy: -133.893 flat angles P-C4'-P energy: -85.417 tors. eta vs tors. theta energy: -178.125 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2037.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.959960 (E_RNA) where: Base-Base interactions energy: -1404.105 where: short stacking energy: -593.778 Base-Backbone interact. energy: -1.349 local terms energy: -635.506149 where: bonds (distance) C4'-P energy: -120.340 bonds (distance) P-C4' energy: -90.093 flat angles C4'-P-C4' energy: -135.665 flat angles P-C4'-P energy: -95.884 tors. eta vs tors. theta energy: -193.525 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1940.542771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.542771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.642959 (E_RNA) where: Base-Base interactions energy: -1348.764 where: short stacking energy: -543.569 Base-Backbone interact. energy: -0.086 local terms energy: -592.792430 where: bonds (distance) C4'-P energy: -120.652 bonds (distance) P-C4' energy: -97.054 flat angles C4'-P-C4' energy: -127.521 flat angles P-C4'-P energy: -95.312 tors. eta vs tors. theta energy: -152.253 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1834.011773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.011773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.787974 (E_RNA) where: Base-Base interactions energy: -1245.122 where: short stacking energy: -522.741 Base-Backbone interact. energy: -4.043 local terms energy: -590.623117 where: bonds (distance) C4'-P energy: -111.679 bonds (distance) P-C4' energy: -97.652 flat angles C4'-P-C4' energy: -119.612 flat angles P-C4'-P energy: -83.527 tors. eta vs tors. theta energy: -178.153 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1718.873076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.873076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.548525 (E_RNA) where: Base-Base interactions energy: -1152.532 where: short stacking energy: -473.352 Base-Backbone interact. energy: -2.698 local terms energy: -566.318399 where: bonds (distance) C4'-P energy: -105.330 bonds (distance) P-C4' energy: -106.397 flat angles C4'-P-C4' energy: -127.826 flat angles P-C4'-P energy: -90.353 tors. eta vs tors. theta energy: -136.413 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: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1703.019913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.019913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.294209 (E_RNA) where: Base-Base interactions energy: -1177.342 where: short stacking energy: -475.510 Base-Backbone interact. energy: 3.363 local terms energy: -532.315427 where: bonds (distance) C4'-P energy: -95.496 bonds (distance) P-C4' energy: -93.697 flat angles C4'-P-C4' energy: -114.610 flat angles P-C4'-P energy: -83.215 tors. eta vs tors. theta energy: -145.298 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: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1578.299481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.299481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.431013 (E_RNA) where: Base-Base interactions energy: -1090.982 where: short stacking energy: -462.941 Base-Backbone interact. energy: 0.752 local terms energy: -493.200743 where: bonds (distance) C4'-P energy: -86.301 bonds (distance) P-C4' energy: -100.430 flat angles C4'-P-C4' energy: -116.201 flat angles P-C4'-P energy: -66.381 tors. eta vs tors. theta energy: -123.888 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1540.479125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.479125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.555942 (E_RNA) where: Base-Base interactions energy: -1075.224 where: short stacking energy: -444.799 Base-Backbone interact. energy: -2.530 local terms energy: -470.802377 where: bonds (distance) C4'-P energy: -95.524 bonds (distance) P-C4' energy: -111.403 flat angles C4'-P-C4' energy: -93.074 flat angles P-C4'-P energy: -52.714 tors. eta vs tors. theta energy: -118.087 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: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2218.348825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.348825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.124929 (E_RNA) where: Base-Base interactions energy: -1542.796 where: short stacking energy: -662.375 Base-Backbone interact. energy: -1.020 local terms energy: -678.308649 where: bonds (distance) C4'-P energy: -106.826 bonds (distance) P-C4' energy: -124.991 flat angles C4'-P-C4' energy: -141.542 flat angles P-C4'-P energy: -88.655 tors. eta vs tors. theta energy: -216.295 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2226.689986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.689986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.144356 (E_RNA) where: Base-Base interactions energy: -1545.308 where: short stacking energy: -643.654 Base-Backbone interact. energy: -0.940 local terms energy: -682.895594 where: bonds (distance) C4'-P energy: -126.043 bonds (distance) P-C4' energy: -118.622 flat angles C4'-P-C4' energy: -144.134 flat angles P-C4'-P energy: -95.963 tors. eta vs tors. theta energy: -198.133 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2106.049044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.049044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.987608 (E_RNA) where: Base-Base interactions energy: -1475.350 where: short stacking energy: -589.775 Base-Backbone interact. energy: 0.053 local terms energy: -633.690182 where: bonds (distance) C4'-P energy: -109.690 bonds (distance) P-C4' energy: -113.239 flat angles C4'-P-C4' energy: -139.149 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -192.526 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2050.332252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.613936 (E_RNA) where: Base-Base interactions energy: -1411.192 where: short stacking energy: -584.162 Base-Backbone interact. energy: 1.606 local terms energy: -643.027839 where: bonds (distance) C4'-P energy: -115.151 bonds (distance) P-C4' energy: -113.071 flat angles C4'-P-C4' energy: -138.499 flat angles P-C4'-P energy: -87.938 tors. eta vs tors. theta energy: -188.368 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: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1930.897851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.897851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.122915 (E_RNA) where: Base-Base interactions energy: -1342.543 where: short stacking energy: -557.554 Base-Backbone interact. energy: 1.985 local terms energy: -593.564843 where: bonds (distance) C4'-P energy: -95.467 bonds (distance) P-C4' energy: -127.217 flat angles C4'-P-C4' energy: -124.280 flat angles P-C4'-P energy: -72.490 tors. eta vs tors. theta energy: -174.110 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1832.402844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.402844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.568613 (E_RNA) where: Base-Base interactions energy: -1262.592 where: short stacking energy: -516.485 Base-Backbone interact. energy: -1.446 local terms energy: -570.530568 where: bonds (distance) C4'-P energy: -101.813 bonds (distance) P-C4' energy: -103.457 flat angles C4'-P-C4' energy: -134.810 flat angles P-C4'-P energy: -72.696 tors. eta vs tors. theta energy: -157.755 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1705.673767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.673767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.562684 (E_RNA) where: Base-Base interactions energy: -1166.069 where: short stacking energy: -465.492 Base-Backbone interact. energy: 0.272 local terms energy: -544.765577 where: bonds (distance) C4'-P energy: -100.784 bonds (distance) P-C4' energy: -108.149 flat angles C4'-P-C4' energy: -117.047 flat angles P-C4'-P energy: -86.183 tors. eta vs tors. theta energy: -132.603 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1655.828433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.828433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.684802 (E_RNA) where: Base-Base interactions energy: -1124.710 where: short stacking energy: -485.037 Base-Backbone interact. energy: -1.843 local terms energy: -534.131650 where: bonds (distance) C4'-P energy: -117.662 bonds (distance) P-C4' energy: -89.373 flat angles C4'-P-C4' energy: -116.802 flat angles P-C4'-P energy: -76.015 tors. eta vs tors. theta energy: -134.280 Dist. restrs. and SS energy: 4.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1549.714765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.714765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.327293 (E_RNA) where: Base-Base interactions energy: -1051.611 where: short stacking energy: -434.096 Base-Backbone interact. energy: 2.034 local terms energy: -506.749714 where: bonds (distance) C4'-P energy: -93.472 bonds (distance) P-C4' energy: -99.977 flat angles C4'-P-C4' energy: -112.435 flat angles P-C4'-P energy: -75.597 tors. eta vs tors. theta energy: -125.268 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1543.040437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.040437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.142029 (E_RNA) where: Base-Base interactions energy: -1062.657 where: short stacking energy: -454.172 Base-Backbone interact. energy: -1.927 local terms energy: -484.558339 where: bonds (distance) C4'-P energy: -70.965 bonds (distance) P-C4' energy: -104.079 flat angles C4'-P-C4' energy: -103.307 flat angles P-C4'-P energy: -75.426 tors. eta vs tors. theta energy: -130.781 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2267.923508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.923508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.684410 (E_RNA) where: Base-Base interactions energy: -1577.270 where: short stacking energy: -656.433 Base-Backbone interact. energy: -3.369 local terms energy: -690.045179 where: bonds (distance) C4'-P energy: -115.824 bonds (distance) P-C4' energy: -135.074 flat angles C4'-P-C4' energy: -142.532 flat angles P-C4'-P energy: -105.857 tors. eta vs tors. theta energy: -190.759 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2168.349383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.349383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.673558 (E_RNA) where: Base-Base interactions energy: -1501.793 where: short stacking energy: -631.367 Base-Backbone interact. energy: -1.849 local terms energy: -674.031103 where: bonds (distance) C4'-P energy: -124.398 bonds (distance) P-C4' energy: -129.881 flat angles C4'-P-C4' energy: -136.299 flat angles P-C4'-P energy: -86.545 tors. eta vs tors. theta energy: -196.908 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: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2126.877011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.877011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.866391 (E_RNA) where: Base-Base interactions energy: -1488.457 where: short stacking energy: -623.655 Base-Backbone interact. energy: -0.097 local terms energy: -641.312964 where: bonds (distance) C4'-P energy: -110.036 bonds (distance) P-C4' energy: -110.353 flat angles C4'-P-C4' energy: -133.638 flat angles P-C4'-P energy: -92.348 tors. eta vs tors. theta energy: -194.937 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2046.251653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.251653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.332371 (E_RNA) where: Base-Base interactions energy: -1386.461 where: short stacking energy: -580.780 Base-Backbone interact. energy: -2.596 local terms energy: -660.274703 where: bonds (distance) C4'-P energy: -122.673 bonds (distance) P-C4' energy: -135.813 flat angles C4'-P-C4' energy: -129.232 flat angles P-C4'-P energy: -90.271 tors. eta vs tors. theta energy: -182.285 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1915.353572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.353572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.801111 (E_RNA) where: Base-Base interactions energy: -1321.501 where: short stacking energy: -548.375 Base-Backbone interact. energy: -0.967 local terms energy: -596.332760 where: bonds (distance) C4'-P energy: -105.155 bonds (distance) P-C4' energy: -117.574 flat angles C4'-P-C4' energy: -128.790 flat angles P-C4'-P energy: -87.394 tors. eta vs tors. theta energy: -157.420 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1878.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.165686 (E_RNA) where: Base-Base interactions energy: -1285.390 where: short stacking energy: -529.491 Base-Backbone interact. energy: -0.665 local terms energy: -596.110974 where: bonds (distance) C4'-P energy: -115.603 bonds (distance) P-C4' energy: -109.404 flat angles C4'-P-C4' energy: -121.672 flat angles P-C4'-P energy: -81.147 tors. eta vs tors. theta energy: -168.284 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: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1722.057078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.057078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.873286 (E_RNA) where: Base-Base interactions energy: -1184.840 where: short stacking energy: -485.710 Base-Backbone interact. energy: 2.300 local terms energy: -543.333941 where: bonds (distance) C4'-P energy: -114.895 bonds (distance) P-C4' energy: -104.571 flat angles C4'-P-C4' energy: -118.113 flat angles P-C4'-P energy: -64.970 tors. eta vs tors. theta energy: -140.785 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1649.263703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.263703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.796456 (E_RNA) where: Base-Base interactions energy: -1163.398 where: short stacking energy: -479.993 Base-Backbone interact. energy: 2.792 local terms energy: -493.190632 where: bonds (distance) C4'-P energy: -93.273 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -93.444 flat angles P-C4'-P energy: -68.141 tors. eta vs tors. theta energy: -142.736 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1621.916007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.916007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.040580 (E_RNA) where: Base-Base interactions energy: -1115.455 where: short stacking energy: -471.979 Base-Backbone interact. energy: 0.760 local terms energy: -513.345458 where: bonds (distance) C4'-P energy: -91.849 bonds (distance) P-C4' energy: -110.193 flat angles C4'-P-C4' energy: -105.522 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -137.708 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1555.404341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.404341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.744302 (E_RNA) where: Base-Base interactions energy: -1058.130 where: short stacking energy: -444.485 Base-Backbone interact. energy: -2.354 local terms energy: -501.260107 where: bonds (distance) C4'-P energy: -93.300 bonds (distance) P-C4' energy: -91.042 flat angles C4'-P-C4' energy: -101.049 flat angles P-C4'-P energy: -72.335 tors. eta vs tors. theta energy: -143.534 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2253.846932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.846932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.123336 (E_RNA) where: Base-Base interactions energy: -1581.953 where: short stacking energy: -647.130 Base-Backbone interact. energy: -1.725 local terms energy: -671.444886 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -125.209 flat angles C4'-P-C4' energy: -139.889 flat angles P-C4'-P energy: -79.576 tors. eta vs tors. theta energy: -199.773 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: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2158.336493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.336493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.742771 (E_RNA) where: Base-Base interactions energy: -1493.492 where: short stacking energy: -607.996 Base-Backbone interact. energy: -3.144 local terms energy: -665.106787 where: bonds (distance) C4'-P energy: -119.354 bonds (distance) P-C4' energy: -110.950 flat angles C4'-P-C4' energy: -141.898 flat angles P-C4'-P energy: -104.246 tors. eta vs tors. theta energy: -188.658 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2147.731607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.731607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.958540 (E_RNA) where: Base-Base interactions energy: -1471.218 where: short stacking energy: -616.605 Base-Backbone interact. energy: -2.340 local terms energy: -677.400230 where: bonds (distance) C4'-P energy: -133.305 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -143.751 flat angles P-C4'-P energy: -90.669 tors. eta vs tors. theta energy: -203.056 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: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2035.790801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.790801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.091258 (E_RNA) where: Base-Base interactions energy: -1409.563 where: short stacking energy: -594.054 Base-Backbone interact. energy: -2.031 local terms energy: -626.496808 where: bonds (distance) C4'-P energy: -103.168 bonds (distance) P-C4' energy: -126.453 flat angles C4'-P-C4' energy: -113.554 flat angles P-C4'-P energy: -97.828 tors. eta vs tors. theta energy: -185.494 Dist. restrs. and SS energy: 2.300 (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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1900.529141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.529141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.281908 (E_RNA) where: Base-Base interactions energy: -1296.098 where: short stacking energy: -548.098 Base-Backbone interact. energy: 1.028 local terms energy: -608.211430 where: bonds (distance) C4'-P energy: -115.809 bonds (distance) P-C4' energy: -119.237 flat angles C4'-P-C4' energy: -117.130 flat angles P-C4'-P energy: -84.112 tors. eta vs tors. theta energy: -171.923 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1883.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.268965 (E_RNA) where: Base-Base interactions energy: -1296.991 where: short stacking energy: -544.866 Base-Backbone interact. energy: -1.902 local terms energy: -591.376073 where: bonds (distance) C4'-P energy: -111.325 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -128.752 flat angles P-C4'-P energy: -67.040 tors. eta vs tors. theta energy: -170.744 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1776.785140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.785140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.793062 (E_RNA) where: Base-Base interactions energy: -1223.750 where: short stacking energy: -481.196 Base-Backbone interact. energy: 0.262 local terms energy: -556.304848 where: bonds (distance) C4'-P energy: -117.953 bonds (distance) P-C4' energy: -114.020 flat angles C4'-P-C4' energy: -116.660 flat angles P-C4'-P energy: -70.341 tors. eta vs tors. theta energy: -137.331 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1719.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.677710 (E_RNA) where: Base-Base interactions energy: -1168.329 where: short stacking energy: -466.389 Base-Backbone interact. energy: 8.079 local terms energy: -563.426975 where: bonds (distance) C4'-P energy: -119.288 bonds (distance) P-C4' energy: -119.291 flat angles C4'-P-C4' energy: -119.712 flat angles P-C4'-P energy: -71.548 tors. eta vs tors. theta energy: -133.588 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1598.356131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.356131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.332827 (E_RNA) where: Base-Base interactions energy: -1108.174 where: short stacking energy: -470.876 Base-Backbone interact. energy: -1.423 local terms energy: -492.735174 where: bonds (distance) C4'-P energy: -106.613 bonds (distance) P-C4' energy: -107.708 flat angles C4'-P-C4' energy: -83.758 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -130.390 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1562.904410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.904410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.500347 (E_RNA) where: Base-Base interactions energy: -1046.844 where: short stacking energy: -446.674 Base-Backbone interact. energy: -0.996 local terms energy: -517.659424 where: bonds (distance) C4'-P energy: -105.361 bonds (distance) P-C4' energy: -104.325 flat angles C4'-P-C4' energy: -106.042 flat angles P-C4'-P energy: -76.086 tors. eta vs tors. theta energy: -125.845 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2263.467403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.467403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.093218 (E_RNA) where: Base-Base interactions energy: -1588.637 where: short stacking energy: -663.402 Base-Backbone interact. energy: -2.047 local terms energy: -675.409228 where: bonds (distance) C4'-P energy: -124.882 bonds (distance) P-C4' energy: -118.079 flat angles C4'-P-C4' energy: -148.948 flat angles P-C4'-P energy: -86.422 tors. eta vs tors. theta energy: -197.078 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2199.374402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.374402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.696527 (E_RNA) where: Base-Base interactions energy: -1548.348 where: short stacking energy: -607.463 Base-Backbone interact. energy: -1.818 local terms energy: -654.530440 where: bonds (distance) C4'-P energy: -105.034 bonds (distance) P-C4' energy: -114.063 flat angles C4'-P-C4' energy: -143.054 flat angles P-C4'-P energy: -99.113 tors. eta vs tors. theta energy: -193.267 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: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2127.362055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.362055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.782455 (E_RNA) where: Base-Base interactions energy: -1476.461 where: short stacking energy: -613.932 Base-Backbone interact. energy: -3.231 local terms energy: -650.090257 where: bonds (distance) C4'-P energy: -119.183 bonds (distance) P-C4' energy: -113.142 flat angles C4'-P-C4' energy: -132.509 flat angles P-C4'-P energy: -81.777 tors. eta vs tors. theta energy: -203.479 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2027.981653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.981653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.660420 (E_RNA) where: Base-Base interactions energy: -1394.921 where: short stacking energy: -600.387 Base-Backbone interact. energy: -2.706 local terms energy: -633.033378 where: bonds (distance) C4'-P energy: -106.689 bonds (distance) P-C4' energy: -93.340 flat angles C4'-P-C4' energy: -145.901 flat angles P-C4'-P energy: -91.922 tors. eta vs tors. theta energy: -195.181 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1949.331323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.331323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.358204 (E_RNA) where: Base-Base interactions energy: -1357.282 where: short stacking energy: -542.218 Base-Backbone interact. energy: -3.263 local terms energy: -589.813660 where: bonds (distance) C4'-P energy: -92.034 bonds (distance) P-C4' energy: -107.461 flat angles C4'-P-C4' energy: -134.047 flat angles P-C4'-P energy: -81.426 tors. eta vs tors. theta energy: -174.846 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1804.739974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.739974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.635351 (E_RNA) where: Base-Base interactions energy: -1250.947 where: short stacking energy: -517.007 Base-Backbone interact. energy: -0.580 local terms energy: -557.107915 where: bonds (distance) C4'-P energy: -97.061 bonds (distance) P-C4' energy: -101.633 flat angles C4'-P-C4' energy: -119.566 flat angles P-C4'-P energy: -79.506 tors. eta vs tors. theta energy: -159.342 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1747.044919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.044919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.105647 (E_RNA) where: Base-Base interactions energy: -1195.376 where: short stacking energy: -495.624 Base-Backbone interact. energy: 2.376 local terms energy: -558.105979 where: bonds (distance) C4'-P energy: -97.355 bonds (distance) P-C4' energy: -100.021 flat angles C4'-P-C4' energy: -123.336 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -146.890 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1753.812761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.812761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.494706 (E_RNA) where: Base-Base interactions energy: -1217.771 where: short stacking energy: -496.052 Base-Backbone interact. energy: -3.836 local terms energy: -535.888107 where: bonds (distance) C4'-P energy: -85.536 bonds (distance) P-C4' energy: -111.540 flat angles C4'-P-C4' energy: -113.491 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -151.174 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1578.142771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.142771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.396221 (E_RNA) where: Base-Base interactions energy: -1063.475 where: short stacking energy: -421.157 Base-Backbone interact. energy: 3.227 local terms energy: -529.148900 where: bonds (distance) C4'-P energy: -100.664 bonds (distance) P-C4' energy: -102.489 flat angles C4'-P-C4' energy: -124.757 flat angles P-C4'-P energy: -72.709 tors. eta vs tors. theta energy: -128.530 Dist. restrs. and SS energy: 11.253 (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: 196 Temperature: 1.350000 Total energy: -1518.042233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.042233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.082601 (E_RNA) where: Base-Base interactions energy: -1047.325 where: short stacking energy: -422.352 Base-Backbone interact. energy: -1.442 local terms energy: -471.316045 where: bonds (distance) C4'-P energy: -97.628 bonds (distance) P-C4' energy: -102.593 flat angles C4'-P-C4' energy: -101.124 flat angles P-C4'-P energy: -47.442 tors. eta vs tors. theta energy: -122.528 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2270.884777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.884777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.467010 (E_RNA) where: Base-Base interactions energy: -1575.353 where: short stacking energy: -642.757 Base-Backbone interact. energy: -3.231 local terms energy: -693.883168 where: bonds (distance) C4'-P energy: -123.883 bonds (distance) P-C4' energy: -122.918 flat angles C4'-P-C4' energy: -149.079 flat angles P-C4'-P energy: -94.802 tors. eta vs tors. theta energy: -203.202 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: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2208.759484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.759484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.564762 (E_RNA) where: Base-Base interactions energy: -1529.359 where: short stacking energy: -644.732 Base-Backbone interact. energy: 3.423 local terms energy: -685.628670 where: bonds (distance) C4'-P energy: -126.157 bonds (distance) P-C4' energy: -118.595 flat angles C4'-P-C4' energy: -137.096 flat angles P-C4'-P energy: -90.228 tors. eta vs tors. theta energy: -213.553 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2168.098046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.098046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.171445 (E_RNA) where: Base-Base interactions energy: -1500.032 where: short stacking energy: -616.750 Base-Backbone interact. energy: -4.206 local terms energy: -665.933269 where: bonds (distance) C4'-P energy: -116.198 bonds (distance) P-C4' energy: -119.122 flat angles C4'-P-C4' energy: -143.071 flat angles P-C4'-P energy: -97.934 tors. eta vs tors. theta energy: -189.609 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2062.919799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.919799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.545324 (E_RNA) where: Base-Base interactions energy: -1410.103 where: short stacking energy: -597.794 Base-Backbone interact. energy: -1.682 local terms energy: -653.760518 where: bonds (distance) C4'-P energy: -122.000 bonds (distance) P-C4' energy: -115.157 flat angles C4'-P-C4' energy: -128.340 flat angles P-C4'-P energy: -93.340 tors. eta vs tors. theta energy: -194.924 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: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1924.978488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.978488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.907318 (E_RNA) where: Base-Base interactions energy: -1331.898 where: short stacking energy: -554.539 Base-Backbone interact. energy: -1.011 local terms energy: -593.998477 where: bonds (distance) C4'-P energy: -109.599 bonds (distance) P-C4' energy: -102.660 flat angles C4'-P-C4' energy: -122.213 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -174.280 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1810.032363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.032363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.589343 (E_RNA) where: Base-Base interactions energy: -1240.330 where: short stacking energy: -506.896 Base-Backbone interact. energy: -0.560 local terms energy: -572.699675 where: bonds (distance) C4'-P energy: -116.732 bonds (distance) P-C4' energy: -92.837 flat angles C4'-P-C4' energy: -132.407 flat angles P-C4'-P energy: -81.780 tors. eta vs tors. theta energy: -148.944 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1770.481694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.481694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.563590 (E_RNA) where: Base-Base interactions energy: -1254.495 where: short stacking energy: -505.579 Base-Backbone interact. energy: -0.717 local terms energy: -518.351041 where: bonds (distance) C4'-P energy: -72.354 bonds (distance) P-C4' energy: -106.775 flat angles C4'-P-C4' energy: -121.598 flat angles P-C4'-P energy: -66.977 tors. eta vs tors. theta energy: -150.647 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: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1619.231816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.231816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.809972 (E_RNA) where: Base-Base interactions energy: -1118.179 where: short stacking energy: -445.513 Base-Backbone interact. energy: 4.531 local terms energy: -509.162280 where: bonds (distance) C4'-P energy: -97.879 bonds (distance) P-C4' energy: -96.646 flat angles C4'-P-C4' energy: -128.648 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -130.795 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: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1618.167557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.167557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.321399 (E_RNA) where: Base-Base interactions energy: -1137.251 where: short stacking energy: -453.979 Base-Backbone interact. energy: 2.519 local terms energy: -487.589261 where: bonds (distance) C4'-P energy: -78.474 bonds (distance) P-C4' energy: -107.088 flat angles C4'-P-C4' energy: -107.795 flat angles P-C4'-P energy: -62.139 tors. eta vs tors. theta energy: -132.092 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1532.567100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.567100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.950578 (E_RNA) where: Base-Base interactions energy: -1060.925 where: short stacking energy: -431.521 Base-Backbone interact. energy: -2.924 local terms energy: -474.100966 where: bonds (distance) C4'-P energy: -89.023 bonds (distance) P-C4' energy: -88.833 flat angles C4'-P-C4' energy: -108.395 flat angles P-C4'-P energy: -63.216 tors. eta vs tors. theta energy: -124.635 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2282.300387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.300387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.629417 (E_RNA) where: Base-Base interactions energy: -1615.645 where: short stacking energy: -669.357 Base-Backbone interact. energy: -4.570 local terms energy: -664.414244 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -108.472 flat angles C4'-P-C4' energy: -142.322 flat angles P-C4'-P energy: -92.402 tors. eta vs tors. theta energy: -207.290 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2192.834104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.834104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.739428 (E_RNA) where: Base-Base interactions energy: -1518.256 where: short stacking energy: -643.915 Base-Backbone interact. energy: 1.879 local terms energy: -679.362128 where: bonds (distance) C4'-P energy: -117.651 bonds (distance) P-C4' energy: -113.220 flat angles C4'-P-C4' energy: -143.503 flat angles P-C4'-P energy: -91.089 tors. eta vs tors. theta energy: -213.899 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2125.459063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.459063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.902387 (E_RNA) where: Base-Base interactions energy: -1490.010 where: short stacking energy: -588.990 Base-Backbone interact. energy: -2.360 local terms energy: -634.532889 where: bonds (distance) C4'-P energy: -111.624 bonds (distance) P-C4' energy: -114.448 flat angles C4'-P-C4' energy: -137.052 flat angles P-C4'-P energy: -89.469 tors. eta vs tors. theta energy: -181.941 Dist. restrs. and SS energy: 1.443 (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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2031.367580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.367580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.526416 (E_RNA) where: Base-Base interactions energy: -1400.938 where: short stacking energy: -599.161 Base-Backbone interact. energy: -2.882 local terms energy: -630.707313 where: bonds (distance) C4'-P energy: -103.678 bonds (distance) P-C4' energy: -114.635 flat angles C4'-P-C4' energy: -132.301 flat angles P-C4'-P energy: -86.234 tors. eta vs tors. theta energy: -193.859 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: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1946.489911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.489911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.036744 (E_RNA) where: Base-Base interactions energy: -1360.395 where: short stacking energy: -562.013 Base-Backbone interact. energy: 3.185 local terms energy: -590.826614 where: bonds (distance) C4'-P energy: -109.791 bonds (distance) P-C4' energy: -93.191 flat angles C4'-P-C4' energy: -136.319 flat angles P-C4'-P energy: -79.126 tors. eta vs tors. theta energy: -172.400 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: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1798.756521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.756521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.578403 (E_RNA) where: Base-Base interactions energy: -1213.228 where: short stacking energy: -494.578 Base-Backbone interact. energy: -2.559 local terms energy: -585.792127 where: bonds (distance) C4'-P energy: -119.799 bonds (distance) P-C4' energy: -91.113 flat angles C4'-P-C4' energy: -132.861 flat angles P-C4'-P energy: -82.168 tors. eta vs tors. theta energy: -159.851 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1742.943573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.943573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.182656 (E_RNA) where: Base-Base interactions energy: -1203.081 where: short stacking energy: -506.052 Base-Backbone interact. energy: -1.538 local terms energy: -540.564288 where: bonds (distance) C4'-P energy: -91.734 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -121.480 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -153.179 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1691.804729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.804729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.009410 (E_RNA) where: Base-Base interactions energy: -1142.850 where: short stacking energy: -479.762 Base-Backbone interact. energy: -1.946 local terms energy: -552.213186 where: bonds (distance) C4'-P energy: -99.653 bonds (distance) P-C4' energy: -96.386 flat angles C4'-P-C4' energy: -112.563 flat angles P-C4'-P energy: -84.840 tors. eta vs tors. theta energy: -158.771 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1667.997573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.997573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.577661 (E_RNA) where: Base-Base interactions energy: -1138.250 where: short stacking energy: -466.628 Base-Backbone interact. energy: 0.795 local terms energy: -534.122538 where: bonds (distance) C4'-P energy: -112.271 bonds (distance) P-C4' energy: -88.603 flat angles C4'-P-C4' energy: -111.108 flat angles P-C4'-P energy: -69.254 tors. eta vs tors. theta energy: -152.886 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1533.237484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.237484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.558055 (E_RNA) where: Base-Base interactions energy: -1043.048 where: short stacking energy: -448.740 Base-Backbone interact. energy: -0.113 local terms energy: -495.397126 where: bonds (distance) C4'-P energy: -93.759 bonds (distance) P-C4' energy: -86.968 flat angles C4'-P-C4' energy: -118.664 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -133.721 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2235.462257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.462257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.912441 (E_RNA) where: Base-Base interactions energy: -1579.461 where: short stacking energy: -648.326 Base-Backbone interact. energy: -3.406 local terms energy: -655.045347 where: bonds (distance) C4'-P energy: -115.914 bonds (distance) P-C4' energy: -124.202 flat angles C4'-P-C4' energy: -133.645 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -197.793 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: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2159.366843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.366843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.030773 (E_RNA) where: Base-Base interactions energy: -1477.487 where: short stacking energy: -636.336 Base-Backbone interact. energy: -2.557 local terms energy: -681.986522 where: bonds (distance) C4'-P energy: -135.919 bonds (distance) P-C4' energy: -120.491 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -92.989 tors. eta vs tors. theta energy: -197.477 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2130.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.138675 (E_RNA) where: Base-Base interactions energy: -1479.761 where: short stacking energy: -599.447 Base-Backbone interact. energy: -1.861 local terms energy: -651.516956 where: bonds (distance) C4'-P energy: -114.060 bonds (distance) P-C4' energy: -112.971 flat angles C4'-P-C4' energy: -145.581 flat angles P-C4'-P energy: -93.750 tors. eta vs tors. theta energy: -185.154 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: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2088.169687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.169687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.249107 (E_RNA) where: Base-Base interactions energy: -1435.527 where: short stacking energy: -586.754 Base-Backbone interact. energy: -0.769 local terms energy: -654.952911 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -115.032 flat angles C4'-P-C4' energy: -137.122 flat angles P-C4'-P energy: -85.666 tors. eta vs tors. theta energy: -189.631 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1955.453805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.453805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.328080 (E_RNA) where: Base-Base interactions energy: -1341.861 where: short stacking energy: -548.802 Base-Backbone interact. energy: -0.300 local terms energy: -615.166961 where: bonds (distance) C4'-P energy: -102.528 bonds (distance) P-C4' energy: -121.622 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -83.685 tors. eta vs tors. theta energy: -170.504 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1819.758883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.758883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.550527 (E_RNA) where: Base-Base interactions energy: -1244.577 where: short stacking energy: -507.945 Base-Backbone interact. energy: 0.202 local terms energy: -578.175485 where: bonds (distance) C4'-P energy: -108.306 bonds (distance) P-C4' energy: -114.857 flat angles C4'-P-C4' energy: -133.100 flat angles P-C4'-P energy: -76.773 tors. eta vs tors. theta energy: -145.139 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1746.605194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.605194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.183871 (E_RNA) where: Base-Base interactions energy: -1211.279 where: short stacking energy: -508.851 Base-Backbone interact. energy: 0.011 local terms energy: -537.915741 where: bonds (distance) C4'-P energy: -102.934 bonds (distance) P-C4' energy: -100.511 flat angles C4'-P-C4' energy: -114.013 flat angles P-C4'-P energy: -77.848 tors. eta vs tors. theta energy: -142.609 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: 199 Temperature: 1.250000 Total energy: -1692.163310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.163310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.822461 (E_RNA) where: Base-Base interactions energy: -1152.095 where: short stacking energy: -504.166 Base-Backbone interact. energy: -2.016 local terms energy: -541.711952 where: bonds (distance) C4'-P energy: -107.125 bonds (distance) P-C4' energy: -97.273 flat angles C4'-P-C4' energy: -119.937 flat angles P-C4'-P energy: -68.843 tors. eta vs tors. theta energy: -148.534 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1651.264749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.264749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.704098 (E_RNA) where: Base-Base interactions energy: -1115.631 where: short stacking energy: -472.605 Base-Backbone interact. energy: -1.879 local terms energy: -538.194690 where: bonds (distance) C4'-P energy: -94.845 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -114.030 flat angles P-C4'-P energy: -69.601 tors. eta vs tors. theta energy: -152.435 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1570.373056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.373056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.472033 (E_RNA) where: Base-Base interactions energy: -1069.747 where: short stacking energy: -448.634 Base-Backbone interact. energy: 1.618 local terms energy: -507.343686 where: bonds (distance) C4'-P energy: -89.741 bonds (distance) P-C4' energy: -98.755 flat angles C4'-P-C4' energy: -116.832 flat angles P-C4'-P energy: -66.053 tors. eta vs tors. theta energy: -135.963 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2247.737465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.737465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.214601 (E_RNA) where: Base-Base interactions energy: -1580.146 where: short stacking energy: -653.591 Base-Backbone interact. energy: -2.601 local terms energy: -668.468398 where: bonds (distance) C4'-P energy: -110.297 bonds (distance) P-C4' energy: -107.576 flat angles C4'-P-C4' energy: -143.319 flat angles P-C4'-P energy: -108.836 tors. eta vs tors. theta energy: -198.440 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2174.492682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.492682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.378933 (E_RNA) where: Base-Base interactions energy: -1501.686 where: short stacking energy: -627.283 Base-Backbone interact. energy: -1.866 local terms energy: -672.827615 where: bonds (distance) C4'-P energy: -123.317 bonds (distance) P-C4' energy: -118.937 flat angles C4'-P-C4' energy: -139.576 flat angles P-C4'-P energy: -94.276 tors. eta vs tors. theta energy: -196.721 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2104.476677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.476677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.940166 (E_RNA) where: Base-Base interactions energy: -1460.780 where: short stacking energy: -599.283 Base-Backbone interact. energy: -1.170 local terms energy: -644.990344 where: bonds (distance) C4'-P energy: -110.990 bonds (distance) P-C4' energy: -113.416 flat angles C4'-P-C4' energy: -135.545 flat angles P-C4'-P energy: -92.225 tors. eta vs tors. theta energy: -192.814 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2077.869015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.869015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.181189 (E_RNA) where: Base-Base interactions energy: -1444.775 where: short stacking energy: -611.298 Base-Backbone interact. energy: 0.527 local terms energy: -637.932775 where: bonds (distance) C4'-P energy: -108.585 bonds (distance) P-C4' energy: -105.980 flat angles C4'-P-C4' energy: -141.258 flat angles P-C4'-P energy: -86.555 tors. eta vs tors. theta energy: -195.554 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1948.107945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.107945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.980519 (E_RNA) where: Base-Base interactions energy: -1350.353 where: short stacking energy: -549.202 Base-Backbone interact. energy: -2.905 local terms energy: -597.722372 where: bonds (distance) C4'-P energy: -113.284 bonds (distance) P-C4' energy: -112.033 flat angles C4'-P-C4' energy: -121.705 flat angles P-C4'-P energy: -78.317 tors. eta vs tors. theta energy: -172.383 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1799.289953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.289953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.672511 (E_RNA) where: Base-Base interactions energy: -1243.223 where: short stacking energy: -535.562 Base-Backbone interact. energy: -0.681 local terms energy: -558.768551 where: bonds (distance) C4'-P energy: -91.423 bonds (distance) P-C4' energy: -103.032 flat angles C4'-P-C4' energy: -123.903 flat angles P-C4'-P energy: -76.690 tors. eta vs tors. theta energy: -163.719 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1726.801683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.801683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.494359 (E_RNA) where: Base-Base interactions energy: -1204.993 where: short stacking energy: -487.386 Base-Backbone interact. energy: 0.830 local terms energy: -525.331004 where: bonds (distance) C4'-P energy: -96.929 bonds (distance) P-C4' energy: -94.072 flat angles C4'-P-C4' energy: -109.708 flat angles P-C4'-P energy: -80.770 tors. eta vs tors. theta energy: -143.851 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1706.476285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.476285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.990751 (E_RNA) where: Base-Base interactions energy: -1172.628 where: short stacking energy: -470.901 Base-Backbone interact. energy: -1.834 local terms energy: -535.529583 where: bonds (distance) C4'-P energy: -99.547 bonds (distance) P-C4' energy: -115.945 flat angles C4'-P-C4' energy: -111.688 flat angles P-C4'-P energy: -78.520 tors. eta vs tors. theta energy: -129.829 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1561.909081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.909081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.059591 (E_RNA) where: Base-Base interactions energy: -1056.370 where: short stacking energy: -432.653 Base-Backbone interact. energy: -0.842 local terms energy: -512.846945 where: bonds (distance) C4'-P energy: -90.245 bonds (distance) P-C4' energy: -108.240 flat angles C4'-P-C4' energy: -127.890 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -114.326 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1545.595157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.595157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.861611 (E_RNA) where: Base-Base interactions energy: -1093.432 where: short stacking energy: -433.975 Base-Backbone interact. energy: -2.825 local terms energy: -460.604663 where: bonds (distance) C4'-P energy: -80.964 bonds (distance) P-C4' energy: -89.090 flat angles C4'-P-C4' energy: -96.173 flat angles P-C4'-P energy: -67.024 tors. eta vs tors. theta energy: -127.354 Dist. restrs. and SS energy: 11.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2249.917343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.917343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.285438 (E_RNA) where: Base-Base interactions energy: -1561.108 where: short stacking energy: -628.447 Base-Backbone interact. energy: -2.678 local terms energy: -689.499458 where: bonds (distance) C4'-P energy: -127.146 bonds (distance) P-C4' energy: -118.801 flat angles C4'-P-C4' energy: -144.770 flat angles P-C4'-P energy: -99.253 tors. eta vs tors. theta energy: -199.529 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2165.013648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.013648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.690871 (E_RNA) where: Base-Base interactions energy: -1451.303 where: short stacking energy: -583.161 Base-Backbone interact. energy: -3.210 local terms energy: -713.177530 where: bonds (distance) C4'-P energy: -128.528 bonds (distance) P-C4' energy: -139.236 flat angles C4'-P-C4' energy: -143.744 flat angles P-C4'-P energy: -95.552 tors. eta vs tors. theta energy: -206.118 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2101.268148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.268148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.904414 (E_RNA) where: Base-Base interactions energy: -1450.708 where: short stacking energy: -616.216 Base-Backbone interact. energy: -1.818 local terms energy: -652.378184 where: bonds (distance) C4'-P energy: -102.316 bonds (distance) P-C4' energy: -125.464 flat angles C4'-P-C4' energy: -142.655 flat angles P-C4'-P energy: -93.376 tors. eta vs tors. theta energy: -188.567 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2045.447966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.447966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.233274 (E_RNA) where: Base-Base interactions energy: -1396.933 where: short stacking energy: -584.189 Base-Backbone interact. energy: 0.380 local terms energy: -650.680124 where: bonds (distance) C4'-P energy: -128.399 bonds (distance) P-C4' energy: -115.620 flat angles C4'-P-C4' energy: -130.861 flat angles P-C4'-P energy: -80.090 tors. eta vs tors. theta energy: -195.710 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1913.026149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.026149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.682240 (E_RNA) where: Base-Base interactions energy: -1306.912 where: short stacking energy: -534.568 Base-Backbone interact. energy: -0.850 local terms energy: -608.920536 where: bonds (distance) C4'-P energy: -114.529 bonds (distance) P-C4' energy: -117.245 flat angles C4'-P-C4' energy: -130.574 flat angles P-C4'-P energy: -82.436 tors. eta vs tors. theta energy: -164.136 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1802.612155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.612155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.939478 (E_RNA) where: Base-Base interactions energy: -1238.740 where: short stacking energy: -523.954 Base-Backbone interact. energy: -2.636 local terms energy: -566.563763 where: bonds (distance) C4'-P energy: -109.627 bonds (distance) P-C4' energy: -96.742 flat angles C4'-P-C4' energy: -127.633 flat angles P-C4'-P energy: -68.753 tors. eta vs tors. theta energy: -163.809 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1787.618829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.618829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.537057 (E_RNA) where: Base-Base interactions energy: -1212.762 where: short stacking energy: -520.428 Base-Backbone interact. energy: -0.130 local terms energy: -579.645717 where: bonds (distance) C4'-P energy: -118.272 bonds (distance) P-C4' energy: -88.357 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -84.548 tors. eta vs tors. theta energy: -160.271 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1667.679137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.679137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.649341 (E_RNA) where: Base-Base interactions energy: -1125.197 where: short stacking energy: -460.492 Base-Backbone interact. energy: 6.473 local terms energy: -552.925788 where: bonds (distance) C4'-P energy: -100.698 bonds (distance) P-C4' energy: -122.060 flat angles C4'-P-C4' energy: -116.469 flat angles P-C4'-P energy: -75.367 tors. eta vs tors. theta energy: -138.331 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1596.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.446607 (E_RNA) where: Base-Base interactions energy: -1096.452 where: short stacking energy: -453.263 Base-Backbone interact. energy: 0.434 local terms energy: -503.429316 where: bonds (distance) C4'-P energy: -86.799 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -117.387 flat angles P-C4'-P energy: -70.026 tors. eta vs tors. theta energy: -133.867 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1498.123415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.123415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.811702 (E_RNA) where: Base-Base interactions energy: -1024.611 where: short stacking energy: -410.063 Base-Backbone interact. energy: -1.650 local terms energy: -478.550495 where: bonds (distance) C4'-P energy: -90.009 bonds (distance) P-C4' energy: -98.880 flat angles C4'-P-C4' energy: -104.700 flat angles P-C4'-P energy: -73.587 tors. eta vs tors. theta energy: -111.374 Dist. restrs. and SS energy: 6.688 (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: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2243.707344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.707344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.764338 (E_RNA) where: Base-Base interactions energy: -1560.260 where: short stacking energy: -622.217 Base-Backbone interact. energy: -1.707 local terms energy: -683.796794 where: bonds (distance) C4'-P energy: -120.815 bonds (distance) P-C4' energy: -124.363 flat angles C4'-P-C4' energy: -135.996 flat angles P-C4'-P energy: -106.449 tors. eta vs tors. theta energy: -196.174 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2168.063452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.063452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.175952 (E_RNA) where: Base-Base interactions energy: -1499.396 where: short stacking energy: -619.420 Base-Backbone interact. energy: -2.517 local terms energy: -668.262886 where: bonds (distance) C4'-P energy: -117.568 bonds (distance) P-C4' energy: -123.472 flat angles C4'-P-C4' energy: -135.092 flat angles P-C4'-P energy: -93.156 tors. eta vs tors. theta energy: -198.974 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2100.522196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.522196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.618449 (E_RNA) where: Base-Base interactions energy: -1451.890 where: short stacking energy: -586.453 Base-Backbone interact. energy: -2.016 local terms energy: -649.712447 where: bonds (distance) C4'-P energy: -109.968 bonds (distance) P-C4' energy: -113.827 flat angles C4'-P-C4' energy: -140.150 flat angles P-C4'-P energy: -96.056 tors. eta vs tors. theta energy: -189.711 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2043.022156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.022156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.349695 (E_RNA) where: Base-Base interactions energy: -1405.560 where: short stacking energy: -579.159 Base-Backbone interact. energy: 0.377 local terms energy: -642.166715 where: bonds (distance) C4'-P energy: -109.547 bonds (distance) P-C4' energy: -103.775 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -103.644 tors. eta vs tors. theta energy: -196.194 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1960.560390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.560390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.406006 (E_RNA) where: Base-Base interactions energy: -1357.343 where: short stacking energy: -559.360 Base-Backbone interact. energy: -1.856 local terms energy: -605.207263 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -107.443 flat angles C4'-P-C4' energy: -117.255 flat angles P-C4'-P energy: -87.867 tors. eta vs tors. theta energy: -184.479 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1826.214180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.214180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.089989 (E_RNA) where: Base-Base interactions energy: -1261.567 where: short stacking energy: -508.536 Base-Backbone interact. energy: -0.230 local terms energy: -566.293716 where: bonds (distance) C4'-P energy: -99.782 bonds (distance) P-C4' energy: -90.128 flat angles C4'-P-C4' energy: -128.221 flat angles P-C4'-P energy: -78.460 tors. eta vs tors. theta energy: -169.702 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1710.822177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.822177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.938489 (E_RNA) where: Base-Base interactions energy: -1172.622 where: short stacking energy: -470.018 Base-Backbone interact. energy: -0.862 local terms energy: -541.455054 where: bonds (distance) C4'-P energy: -103.453 bonds (distance) P-C4' energy: -112.145 flat angles C4'-P-C4' energy: -116.302 flat angles P-C4'-P energy: -71.773 tors. eta vs tors. theta energy: -137.781 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: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1634.099417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.099417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.996166 (E_RNA) where: Base-Base interactions energy: -1106.390 where: short stacking energy: -472.750 Base-Backbone interact. energy: 0.566 local terms energy: -534.172185 where: bonds (distance) C4'-P energy: -98.389 bonds (distance) P-C4' energy: -99.892 flat angles C4'-P-C4' energy: -119.543 flat angles P-C4'-P energy: -67.618 tors. eta vs tors. theta energy: -148.730 Dist. restrs. and SS energy: 5.897 (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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1536.624825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.624825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.573377 (E_RNA) where: Base-Base interactions energy: -1033.555 where: short stacking energy: -434.515 Base-Backbone interact. energy: -1.541 local terms energy: -507.477091 where: bonds (distance) C4'-P energy: -95.932 bonds (distance) P-C4' energy: -99.047 flat angles C4'-P-C4' energy: -111.188 flat angles P-C4'-P energy: -72.105 tors. eta vs tors. theta energy: -129.206 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1582.164003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.164003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.541673 (E_RNA) where: Base-Base interactions energy: -1066.759 where: short stacking energy: -456.487 Base-Backbone interact. energy: 3.143 local terms energy: -527.925177 where: bonds (distance) C4'-P energy: -95.349 bonds (distance) P-C4' energy: -96.519 flat angles C4'-P-C4' energy: -121.152 flat angles P-C4'-P energy: -69.835 tors. eta vs tors. theta energy: -145.071 Dist. restrs. and SS energy: 9.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2237.629584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.629584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.749091 (E_RNA) where: Base-Base interactions energy: -1557.774 where: short stacking energy: -660.047 Base-Backbone interact. energy: -2.996 local terms energy: -678.979442 where: bonds (distance) C4'-P energy: -122.826 bonds (distance) P-C4' energy: -116.933 flat angles C4'-P-C4' energy: -134.281 flat angles P-C4'-P energy: -99.286 tors. eta vs tors. theta energy: -205.653 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2199.485852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.485852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.814083 (E_RNA) where: Base-Base interactions energy: -1506.332 where: short stacking energy: -629.964 Base-Backbone interact. energy: 0.833 local terms energy: -696.315665 where: bonds (distance) C4'-P energy: -125.661 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -140.516 flat angles P-C4'-P energy: -89.020 tors. eta vs tors. theta energy: -212.838 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: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2107.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.971655 (E_RNA) where: Base-Base interactions energy: -1448.822 where: short stacking energy: -601.302 Base-Backbone interact. energy: -1.650 local terms energy: -659.499140 where: bonds (distance) C4'-P energy: -107.762 bonds (distance) P-C4' energy: -129.029 flat angles C4'-P-C4' energy: -136.778 flat angles P-C4'-P energy: -98.925 tors. eta vs tors. theta energy: -187.004 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2080.673063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.673063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.061216 (E_RNA) where: Base-Base interactions energy: -1429.135 where: short stacking energy: -601.218 Base-Backbone interact. energy: -3.381 local terms energy: -650.544929 where: bonds (distance) C4'-P energy: -109.527 bonds (distance) P-C4' energy: -118.467 flat angles C4'-P-C4' energy: -140.476 flat angles P-C4'-P energy: -86.408 tors. eta vs tors. theta energy: -195.668 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1970.244408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.244408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.604090 (E_RNA) where: Base-Base interactions energy: -1350.638 where: short stacking energy: -571.013 Base-Backbone interact. energy: -2.821 local terms energy: -619.145402 where: bonds (distance) C4'-P energy: -122.510 bonds (distance) P-C4' energy: -121.777 flat angles C4'-P-C4' energy: -127.310 flat angles P-C4'-P energy: -82.752 tors. eta vs tors. theta energy: -164.796 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1836.952543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.952543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.910400 (E_RNA) where: Base-Base interactions energy: -1271.224 where: short stacking energy: -512.660 Base-Backbone interact. energy: 0.768 local terms energy: -568.454549 where: bonds (distance) C4'-P energy: -97.294 bonds (distance) P-C4' energy: -116.082 flat angles C4'-P-C4' energy: -125.496 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -147.520 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: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1699.211068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.211068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.265660 (E_RNA) where: Base-Base interactions energy: -1158.611 where: short stacking energy: -489.516 Base-Backbone interact. energy: -0.335 local terms energy: -546.320172 where: bonds (distance) C4'-P energy: -101.176 bonds (distance) P-C4' energy: -92.566 flat angles C4'-P-C4' energy: -113.275 flat angles P-C4'-P energy: -90.688 tors. eta vs tors. theta energy: -148.616 Dist. restrs. and SS energy: 6.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1663.788982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.788982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.596806 (E_RNA) where: Base-Base interactions energy: -1131.676 where: short stacking energy: -477.064 Base-Backbone interact. energy: -1.691 local terms energy: -533.229809 where: bonds (distance) C4'-P energy: -86.868 bonds (distance) P-C4' energy: -108.677 flat angles C4'-P-C4' energy: -108.401 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -151.554 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: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1598.246710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.246710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.156782 (E_RNA) where: Base-Base interactions energy: -1129.019 where: short stacking energy: -449.841 Base-Backbone interact. energy: 2.113 local terms energy: -475.250368 where: bonds (distance) C4'-P energy: -90.385 bonds (distance) P-C4' energy: -77.688 flat angles C4'-P-C4' energy: -110.074 flat angles P-C4'-P energy: -71.471 tors. eta vs tors. theta energy: -125.632 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1511.843613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.843613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.799955 (E_RNA) where: Base-Base interactions energy: -1042.786 where: short stacking energy: -451.068 Base-Backbone interact. energy: -4.766 local terms energy: -471.247188 where: bonds (distance) C4'-P energy: -73.530 bonds (distance) P-C4' energy: -103.635 flat angles C4'-P-C4' energy: -102.152 flat angles P-C4'-P energy: -70.412 tors. eta vs tors. theta energy: -121.517 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2230.227413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.227413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.489882 (E_RNA) where: Base-Base interactions energy: -1539.097 where: short stacking energy: -641.486 Base-Backbone interact. energy: -0.257 local terms energy: -692.135613 where: bonds (distance) C4'-P energy: -134.940 bonds (distance) P-C4' energy: -117.536 flat angles C4'-P-C4' energy: -127.973 flat angles P-C4'-P energy: -107.472 tors. eta vs tors. theta energy: -204.214 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2160.675611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.675611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.028616 (E_RNA) where: Base-Base interactions energy: -1473.775 where: short stacking energy: -630.029 Base-Backbone interact. energy: -2.868 local terms energy: -686.385091 where: bonds (distance) C4'-P energy: -120.959 bonds (distance) P-C4' energy: -124.905 flat angles C4'-P-C4' energy: -144.107 flat angles P-C4'-P energy: -91.605 tors. eta vs tors. theta energy: -204.810 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: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2147.201144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.201144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.255303 (E_RNA) where: Base-Base interactions energy: -1495.173 where: short stacking energy: -595.445 Base-Backbone interact. energy: -0.637 local terms energy: -655.445688 where: bonds (distance) C4'-P energy: -123.832 bonds (distance) P-C4' energy: -126.934 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -82.970 tors. eta vs tors. theta energy: -183.368 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2060.300021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.300021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.341324 (E_RNA) where: Base-Base interactions energy: -1432.219 where: short stacking energy: -591.192 Base-Backbone interact. energy: -3.157 local terms energy: -626.964864 where: bonds (distance) C4'-P energy: -118.197 bonds (distance) P-C4' energy: -114.131 flat angles C4'-P-C4' energy: -133.197 flat angles P-C4'-P energy: -75.806 tors. eta vs tors. theta energy: -185.634 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1912.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.166798 (E_RNA) where: Base-Base interactions energy: -1339.169 where: short stacking energy: -531.056 Base-Backbone interact. energy: 6.025 local terms energy: -584.022976 where: bonds (distance) C4'-P energy: -109.873 bonds (distance) P-C4' energy: -90.725 flat angles C4'-P-C4' energy: -133.083 flat angles P-C4'-P energy: -74.268 tors. eta vs tors. theta energy: -176.073 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: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1830.324729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.324729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.462354 (E_RNA) where: Base-Base interactions energy: -1235.838 where: short stacking energy: -523.963 Base-Backbone interact. energy: 0.981 local terms energy: -597.605526 where: bonds (distance) C4'-P energy: -105.771 bonds (distance) P-C4' energy: -113.921 flat angles C4'-P-C4' energy: -131.865 flat angles P-C4'-P energy: -79.175 tors. eta vs tors. theta energy: -166.874 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1766.974962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.974962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.377091 (E_RNA) where: Base-Base interactions energy: -1202.419 where: short stacking energy: -511.605 Base-Backbone interact. energy: -0.493 local terms energy: -569.465359 where: bonds (distance) C4'-P energy: -103.476 bonds (distance) P-C4' energy: -112.656 flat angles C4'-P-C4' energy: -126.814 flat angles P-C4'-P energy: -77.266 tors. eta vs tors. theta energy: -149.254 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: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1662.225959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.225959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.642142 (E_RNA) where: Base-Base interactions energy: -1141.388 where: short stacking energy: -471.819 Base-Backbone interact. energy: -1.295 local terms energy: -522.959368 where: bonds (distance) C4'-P energy: -94.962 bonds (distance) P-C4' energy: -98.994 flat angles C4'-P-C4' energy: -110.796 flat angles P-C4'-P energy: -65.718 tors. eta vs tors. theta energy: -152.490 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: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1652.326653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.326653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.220923 (E_RNA) where: Base-Base interactions energy: -1148.935 where: short stacking energy: -475.694 Base-Backbone interact. energy: 0.702 local terms energy: -506.988496 where: bonds (distance) C4'-P energy: -93.884 bonds (distance) P-C4' energy: -102.852 flat angles C4'-P-C4' energy: -108.433 flat angles P-C4'-P energy: -65.361 tors. eta vs tors. theta energy: -136.458 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: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1538.027794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.027794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.726432 (E_RNA) where: Base-Base interactions energy: -1049.614 where: short stacking energy: -441.287 Base-Backbone interact. energy: -1.194 local terms energy: -491.918350 where: bonds (distance) C4'-P energy: -93.823 bonds (distance) P-C4' energy: -98.457 flat angles C4'-P-C4' energy: -115.250 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -120.732 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: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2265.884721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.884721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.235294 (E_RNA) where: Base-Base interactions energy: -1573.661 where: short stacking energy: -647.686 Base-Backbone interact. energy: 0.940 local terms energy: -696.513600 where: bonds (distance) C4'-P energy: -114.028 bonds (distance) P-C4' energy: -136.938 flat angles C4'-P-C4' energy: -141.237 flat angles P-C4'-P energy: -96.465 tors. eta vs tors. theta energy: -207.845 Dist. restrs. and SS energy: 3.351 (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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2178.292085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.292085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.845235 (E_RNA) where: Base-Base interactions energy: -1502.148 where: short stacking energy: -639.532 Base-Backbone interact. energy: -2.115 local terms energy: -676.582050 where: bonds (distance) C4'-P energy: -114.756 bonds (distance) P-C4' energy: -133.375 flat angles C4'-P-C4' energy: -136.106 flat angles P-C4'-P energy: -94.619 tors. eta vs tors. theta energy: -197.727 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2124.747831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.747831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.663797 (E_RNA) where: Base-Base interactions energy: -1478.002 where: short stacking energy: -596.086 Base-Backbone interact. energy: -1.680 local terms energy: -646.981745 where: bonds (distance) C4'-P energy: -127.452 bonds (distance) P-C4' energy: -104.730 flat angles C4'-P-C4' energy: -132.903 flat angles P-C4'-P energy: -89.647 tors. eta vs tors. theta energy: -192.250 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2075.782979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.782979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.796601 (E_RNA) where: Base-Base interactions energy: -1432.309 where: short stacking energy: -602.997 Base-Backbone interact. energy: -2.362 local terms energy: -645.125566 where: bonds (distance) C4'-P energy: -106.358 bonds (distance) P-C4' energy: -110.117 flat angles C4'-P-C4' energy: -142.430 flat angles P-C4'-P energy: -95.989 tors. eta vs tors. theta energy: -190.232 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2002.882819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.882819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.008504 (E_RNA) where: Base-Base interactions energy: -1376.005 where: short stacking energy: -562.909 Base-Backbone interact. energy: -1.722 local terms energy: -628.281352 where: bonds (distance) C4'-P energy: -115.064 bonds (distance) P-C4' energy: -120.189 flat angles C4'-P-C4' energy: -132.596 flat angles P-C4'-P energy: -86.856 tors. eta vs tors. theta energy: -173.577 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: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1851.567603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.567603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.603330 (E_RNA) where: Base-Base interactions energy: -1265.288 where: short stacking energy: -542.206 Base-Backbone interact. energy: -4.180 local terms energy: -586.134934 where: bonds (distance) C4'-P energy: -94.970 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -133.308 flat angles P-C4'-P energy: -83.698 tors. eta vs tors. theta energy: -160.577 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1752.430284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.430284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.195240 (E_RNA) where: Base-Base interactions energy: -1206.549 where: short stacking energy: -509.917 Base-Backbone interact. energy: -0.340 local terms energy: -548.306040 where: bonds (distance) C4'-P energy: -100.685 bonds (distance) P-C4' energy: -99.012 flat angles C4'-P-C4' energy: -117.486 flat angles P-C4'-P energy: -78.264 tors. eta vs tors. theta energy: -152.860 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1667.341840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.341840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.754785 (E_RNA) where: Base-Base interactions energy: -1124.047 where: short stacking energy: -475.284 Base-Backbone interact. energy: -1.142 local terms energy: -546.566143 where: bonds (distance) C4'-P energy: -92.881 bonds (distance) P-C4' energy: -105.873 flat angles C4'-P-C4' energy: -124.632 flat angles P-C4'-P energy: -84.887 tors. eta vs tors. theta energy: -138.293 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1557.952128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.952128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.892189 (E_RNA) where: Base-Base interactions energy: -1061.519 where: short stacking energy: -433.575 Base-Backbone interact. energy: -2.530 local terms energy: -495.843143 where: bonds (distance) C4'-P energy: -96.554 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -114.591 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: -118.724 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1538.913237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.913237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.914135 (E_RNA) where: Base-Base interactions energy: -1040.127 where: short stacking energy: -432.568 Base-Backbone interact. energy: -3.007 local terms energy: -499.779487 where: bonds (distance) C4'-P energy: -106.300 bonds (distance) P-C4' energy: -102.562 flat angles C4'-P-C4' energy: -113.961 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -128.151 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2227.158984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.158984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.927408 (E_RNA) where: Base-Base interactions energy: -1542.438 where: short stacking energy: -647.185 Base-Backbone interact. energy: -2.910 local terms energy: -685.579679 where: bonds (distance) C4'-P energy: -118.719 bonds (distance) P-C4' energy: -120.042 flat angles C4'-P-C4' energy: -146.677 flat angles P-C4'-P energy: -98.574 tors. eta vs tors. theta energy: -201.568 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2218.018835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.018835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.233227 (E_RNA) where: Base-Base interactions energy: -1537.094 where: short stacking energy: -629.108 Base-Backbone interact. energy: -1.436 local terms energy: -680.704106 where: bonds (distance) C4'-P energy: -113.899 bonds (distance) P-C4' energy: -116.030 flat angles C4'-P-C4' energy: -147.131 flat angles P-C4'-P energy: -98.122 tors. eta vs tors. theta energy: -205.523 Dist. restrs. and SS energy: 1.214 (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: 206 Temperature: 1.000000 Total energy: -2119.825828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.825828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.160006 (E_RNA) where: Base-Base interactions energy: -1454.447 where: short stacking energy: -605.124 Base-Backbone interact. energy: -0.149 local terms energy: -669.563597 where: bonds (distance) C4'-P energy: -119.040 bonds (distance) P-C4' energy: -124.037 flat angles C4'-P-C4' energy: -135.981 flat angles P-C4'-P energy: -102.180 tors. eta vs tors. theta energy: -188.325 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2049.034954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.034954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.164199 (E_RNA) where: Base-Base interactions energy: -1424.116 where: short stacking energy: -588.633 Base-Backbone interact. energy: -2.077 local terms energy: -625.970709 where: bonds (distance) C4'-P energy: -116.334 bonds (distance) P-C4' energy: -104.104 flat angles C4'-P-C4' energy: -132.278 flat angles P-C4'-P energy: -84.037 tors. eta vs tors. theta energy: -189.218 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1946.965286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.965286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.737173 (E_RNA) where: Base-Base interactions energy: -1339.422 where: short stacking energy: -549.961 Base-Backbone interact. energy: 2.208 local terms energy: -614.522580 where: bonds (distance) C4'-P energy: -106.064 bonds (distance) P-C4' energy: -131.347 flat angles C4'-P-C4' energy: -127.528 flat angles P-C4'-P energy: -82.130 tors. eta vs tors. theta energy: -167.454 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: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1819.599150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.599150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.514037 (E_RNA) where: Base-Base interactions energy: -1257.268 where: short stacking energy: -525.185 Base-Backbone interact. energy: -0.932 local terms energy: -565.314070 where: bonds (distance) C4'-P energy: -95.782 bonds (distance) P-C4' energy: -104.236 flat angles C4'-P-C4' energy: -125.815 flat angles P-C4'-P energy: -84.575 tors. eta vs tors. theta energy: -154.906 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1725.007096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.007096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.335966 (E_RNA) where: Base-Base interactions energy: -1179.491 where: short stacking energy: -509.278 Base-Backbone interact. energy: -2.906 local terms energy: -550.938277 where: bonds (distance) C4'-P energy: -98.809 bonds (distance) P-C4' energy: -105.313 flat angles C4'-P-C4' energy: -125.648 flat angles P-C4'-P energy: -66.149 tors. eta vs tors. theta energy: -155.018 Dist. restrs. and SS energy: 8.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1624.542528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.542528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.795151 (E_RNA) where: Base-Base interactions energy: -1126.836 where: short stacking energy: -469.490 Base-Backbone interact. energy: -0.100 local terms energy: -507.859041 where: bonds (distance) C4'-P energy: -74.996 bonds (distance) P-C4' energy: -91.220 flat angles C4'-P-C4' energy: -110.281 flat angles P-C4'-P energy: -80.962 tors. eta vs tors. theta energy: -150.400 Dist. restrs. and SS energy: 10.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1614.736652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.736652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.066358 (E_RNA) where: Base-Base interactions energy: -1119.287 where: short stacking energy: -442.562 Base-Backbone interact. energy: -0.846 local terms energy: -499.933828 where: bonds (distance) C4'-P energy: -97.352 bonds (distance) P-C4' energy: -91.924 flat angles C4'-P-C4' energy: -112.483 flat angles P-C4'-P energy: -58.125 tors. eta vs tors. theta energy: -140.049 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1471.725644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.725644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.014314 (E_RNA) where: Base-Base interactions energy: -979.251 where: short stacking energy: -380.052 Base-Backbone interact. energy: 1.569 local terms energy: -504.332045 where: bonds (distance) C4'-P energy: -109.700 bonds (distance) P-C4' energy: -107.288 flat angles C4'-P-C4' energy: -108.329 flat angles P-C4'-P energy: -72.398 tors. eta vs tors. theta energy: -106.617 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2236.408540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.408540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.558585 (E_RNA) where: Base-Base interactions energy: -1533.616 where: short stacking energy: -637.252 Base-Backbone interact. energy: -3.737 local terms energy: -702.206098 where: bonds (distance) C4'-P energy: -129.510 bonds (distance) P-C4' energy: -124.323 flat angles C4'-P-C4' energy: -143.032 flat angles P-C4'-P energy: -95.757 tors. eta vs tors. theta energy: -209.584 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2195.369483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.369483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.601813 (E_RNA) where: Base-Base interactions energy: -1515.582 where: short stacking energy: -620.949 Base-Backbone interact. energy: -2.194 local terms energy: -680.825516 where: bonds (distance) C4'-P energy: -121.332 bonds (distance) P-C4' energy: -121.305 flat angles C4'-P-C4' energy: -139.432 flat angles P-C4'-P energy: -101.472 tors. eta vs tors. theta energy: -197.284 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: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2117.724283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.724283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.672849 (E_RNA) where: Base-Base interactions energy: -1479.875 where: short stacking energy: -572.635 Base-Backbone interact. energy: 1.131 local terms energy: -640.928463 where: bonds (distance) C4'-P energy: -118.124 bonds (distance) P-C4' energy: -115.351 flat angles C4'-P-C4' energy: -136.218 flat angles P-C4'-P energy: -88.439 tors. eta vs tors. theta energy: -182.797 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2067.760166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.760166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.759522 (E_RNA) where: Base-Base interactions energy: -1412.597 where: short stacking energy: -601.189 Base-Backbone interact. energy: -0.724 local terms energy: -657.438745 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -127.775 flat angles C4'-P-C4' energy: -135.287 flat angles P-C4'-P energy: -96.711 tors. eta vs tors. theta energy: -189.227 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: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1931.412374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.412374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.817857 (E_RNA) where: Base-Base interactions energy: -1326.038 where: short stacking energy: -545.039 Base-Backbone interact. energy: 0.914 local terms energy: -609.693609 where: bonds (distance) C4'-P energy: -110.812 bonds (distance) P-C4' energy: -100.744 flat angles C4'-P-C4' energy: -128.163 flat angles P-C4'-P energy: -80.821 tors. eta vs tors. theta energy: -189.154 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: 2 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1788.615175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.615175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.202761 (E_RNA) where: Base-Base interactions energy: -1245.233 where: short stacking energy: -513.543 Base-Backbone interact. energy: 1.320 local terms energy: -548.290508 where: bonds (distance) C4'-P energy: -104.460 bonds (distance) P-C4' energy: -95.000 flat angles C4'-P-C4' energy: -124.263 flat angles P-C4'-P energy: -66.005 tors. eta vs tors. theta energy: -158.563 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1818.270223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.270223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.064638 (E_RNA) where: Base-Base interactions energy: -1261.006 where: short stacking energy: -523.127 Base-Backbone interact. energy: 0.812 local terms energy: -560.870699 where: bonds (distance) C4'-P energy: -94.587 bonds (distance) P-C4' energy: -94.163 flat angles C4'-P-C4' energy: -131.632 flat angles P-C4'-P energy: -85.003 tors. eta vs tors. theta energy: -155.486 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: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1631.265145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.265145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.483337 (E_RNA) where: Base-Base interactions energy: -1135.204 where: short stacking energy: -464.976 Base-Backbone interact. energy: -2.837 local terms energy: -496.442098 where: bonds (distance) C4'-P energy: -85.173 bonds (distance) P-C4' energy: -94.419 flat angles C4'-P-C4' energy: -107.494 flat angles P-C4'-P energy: -73.484 tors. eta vs tors. theta energy: -135.872 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1621.938642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.938642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.151749 (E_RNA) where: Base-Base interactions energy: -1116.808 where: short stacking energy: -472.011 Base-Backbone interact. energy: 0.498 local terms energy: -515.841994 where: bonds (distance) C4'-P energy: -92.344 bonds (distance) P-C4' energy: -106.465 flat angles C4'-P-C4' energy: -106.557 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -137.205 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1441.885446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.885446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.361485 (E_RNA) where: Base-Base interactions energy: -1008.802 where: short stacking energy: -394.851 Base-Backbone interact. energy: -1.955 local terms energy: -441.604392 where: bonds (distance) C4'-P energy: -90.410 bonds (distance) P-C4' energy: -100.251 flat angles C4'-P-C4' energy: -80.952 flat angles P-C4'-P energy: -68.760 tors. eta vs tors. theta energy: -101.231 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2203.920897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.920897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.835835 (E_RNA) where: Base-Base interactions energy: -1521.086 where: short stacking energy: -623.746 Base-Backbone interact. energy: -0.244 local terms energy: -688.505951 where: bonds (distance) C4'-P energy: -118.230 bonds (distance) P-C4' energy: -135.864 flat angles C4'-P-C4' energy: -147.667 flat angles P-C4'-P energy: -88.620 tors. eta vs tors. theta energy: -198.126 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2206.228225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.228225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.239604 (E_RNA) where: Base-Base interactions energy: -1538.509 where: short stacking energy: -652.253 Base-Backbone interact. energy: -2.821 local terms energy: -667.909790 where: bonds (distance) C4'-P energy: -124.500 bonds (distance) P-C4' energy: -106.348 flat angles C4'-P-C4' energy: -138.024 flat angles P-C4'-P energy: -97.689 tors. eta vs tors. theta energy: -201.348 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2151.095137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.095137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.678490 (E_RNA) where: Base-Base interactions energy: -1493.022 where: short stacking energy: -588.149 Base-Backbone interact. energy: -2.986 local terms energy: -657.670879 where: bonds (distance) C4'-P energy: -121.550 bonds (distance) P-C4' energy: -118.648 flat angles C4'-P-C4' energy: -137.351 flat angles P-C4'-P energy: -87.168 tors. eta vs tors. theta energy: -192.953 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2042.214057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.214057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.010781 (E_RNA) where: Base-Base interactions energy: -1402.857 where: short stacking energy: -582.833 Base-Backbone interact. energy: -0.270 local terms energy: -641.883190 where: bonds (distance) C4'-P energy: -108.880 bonds (distance) P-C4' energy: -105.050 flat angles C4'-P-C4' energy: -138.300 flat angles P-C4'-P energy: -102.479 tors. eta vs tors. theta energy: -187.175 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1939.350948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.350948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.251534 (E_RNA) where: Base-Base interactions energy: -1314.289 where: short stacking energy: -532.572 Base-Backbone interact. energy: -2.964 local terms energy: -625.998341 where: bonds (distance) C4'-P energy: -105.881 bonds (distance) P-C4' energy: -114.015 flat angles C4'-P-C4' energy: -145.895 flat angles P-C4'-P energy: -80.504 tors. eta vs tors. theta energy: -179.703 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1858.974505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.974505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.534006 (E_RNA) where: Base-Base interactions energy: -1275.187 where: short stacking energy: -500.196 Base-Backbone interact. energy: -1.145 local terms energy: -587.202839 where: bonds (distance) C4'-P energy: -101.187 bonds (distance) P-C4' energy: -115.326 flat angles C4'-P-C4' energy: -130.984 flat angles P-C4'-P energy: -80.258 tors. eta vs tors. theta energy: -159.449 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1752.314479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.314479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.284954 (E_RNA) where: Base-Base interactions energy: -1213.549 where: short stacking energy: -519.982 Base-Backbone interact. energy: 4.000 local terms energy: -545.735636 where: bonds (distance) C4'-P energy: -97.747 bonds (distance) P-C4' energy: -91.517 flat angles C4'-P-C4' energy: -128.705 flat angles P-C4'-P energy: -75.122 tors. eta vs tors. theta energy: -152.644 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: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1659.674908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.674908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.480444 (E_RNA) where: Base-Base interactions energy: -1125.570 where: short stacking energy: -465.607 Base-Backbone interact. energy: -0.049 local terms energy: -538.861860 where: bonds (distance) C4'-P energy: -100.252 bonds (distance) P-C4' energy: -110.921 flat angles C4'-P-C4' energy: -107.084 flat angles P-C4'-P energy: -82.909 tors. eta vs tors. theta energy: -137.696 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1603.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.055768 (E_RNA) where: Base-Base interactions energy: -1083.125 where: short stacking energy: -462.720 Base-Backbone interact. energy: 0.268 local terms energy: -524.199439 where: bonds (distance) C4'-P energy: -97.280 bonds (distance) P-C4' energy: -97.294 flat angles C4'-P-C4' energy: -114.795 flat angles P-C4'-P energy: -80.622 tors. eta vs tors. theta energy: -134.208 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1467.756329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.756329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.979386 (E_RNA) where: Base-Base interactions energy: -1003.290 where: short stacking energy: -392.227 Base-Backbone interact. energy: -0.703 local terms energy: -468.985854 where: bonds (distance) C4'-P energy: -98.873 bonds (distance) P-C4' energy: -99.924 flat angles C4'-P-C4' energy: -97.607 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2215.812862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.812862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.391148 (E_RNA) where: Base-Base interactions energy: -1528.119 where: short stacking energy: -626.836 Base-Backbone interact. energy: -2.214 local terms energy: -689.059012 where: bonds (distance) C4'-P energy: -129.061 bonds (distance) P-C4' energy: -131.302 flat angles C4'-P-C4' energy: -138.857 flat angles P-C4'-P energy: -96.978 tors. eta vs tors. theta energy: -192.861 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2246.652415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.652415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.225458 (E_RNA) where: Base-Base interactions energy: -1573.021 where: short stacking energy: -636.518 Base-Backbone interact. energy: -2.278 local terms energy: -673.925789 where: bonds (distance) C4'-P energy: -119.651 bonds (distance) P-C4' energy: -116.457 flat angles C4'-P-C4' energy: -135.552 flat angles P-C4'-P energy: -104.320 tors. eta vs tors. theta energy: -197.944 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2127.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.450830 (E_RNA) where: Base-Base interactions energy: -1483.497 where: short stacking energy: -629.888 Base-Backbone interact. energy: -0.217 local terms energy: -646.737245 where: bonds (distance) C4'-P energy: -105.877 bonds (distance) P-C4' energy: -118.952 flat angles C4'-P-C4' energy: -126.421 flat angles P-C4'-P energy: -90.011 tors. eta vs tors. theta energy: -205.477 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2046.940575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.940575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.911131 (E_RNA) where: Base-Base interactions energy: -1415.444 where: short stacking energy: -575.609 Base-Backbone interact. energy: -1.705 local terms energy: -631.762991 where: bonds (distance) C4'-P energy: -94.129 bonds (distance) P-C4' energy: -123.885 flat angles C4'-P-C4' energy: -135.973 flat angles P-C4'-P energy: -93.230 tors. eta vs tors. theta energy: -184.546 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1953.849430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.849430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.300736 (E_RNA) where: Base-Base interactions energy: -1353.603 where: short stacking energy: -575.849 Base-Backbone interact. energy: -0.706 local terms energy: -601.992284 where: bonds (distance) C4'-P energy: -109.413 bonds (distance) P-C4' energy: -113.005 flat angles C4'-P-C4' energy: -121.983 flat angles P-C4'-P energy: -78.578 tors. eta vs tors. theta energy: -179.013 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1859.514318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.514318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.174677 (E_RNA) where: Base-Base interactions energy: -1310.762 where: short stacking energy: -549.869 Base-Backbone interact. energy: -0.503 local terms energy: -552.910194 where: bonds (distance) C4'-P energy: -96.036 bonds (distance) P-C4' energy: -100.211 flat angles C4'-P-C4' energy: -123.967 flat angles P-C4'-P energy: -81.257 tors. eta vs tors. theta energy: -151.439 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1759.325775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.325775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.223554 (E_RNA) where: Base-Base interactions energy: -1211.173 where: short stacking energy: -497.802 Base-Backbone interact. energy: 0.675 local terms energy: -551.726072 where: bonds (distance) C4'-P energy: -101.027 bonds (distance) P-C4' energy: -95.999 flat angles C4'-P-C4' energy: -116.101 flat angles P-C4'-P energy: -90.701 tors. eta vs tors. theta energy: -147.899 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: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1678.830733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.830733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.251721 (E_RNA) where: Base-Base interactions energy: -1142.725 where: short stacking energy: -493.664 Base-Backbone interact. energy: 0.643 local terms energy: -540.170205 where: bonds (distance) C4'-P energy: -104.219 bonds (distance) P-C4' energy: -102.868 flat angles C4'-P-C4' energy: -109.837 flat angles P-C4'-P energy: -61.941 tors. eta vs tors. theta energy: -161.306 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1590.590095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.590095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.941065 (E_RNA) where: Base-Base interactions energy: -1085.457 where: short stacking energy: -441.063 Base-Backbone interact. energy: -0.506 local terms energy: -508.978422 where: bonds (distance) C4'-P energy: -86.379 bonds (distance) P-C4' energy: -104.075 flat angles C4'-P-C4' energy: -117.022 flat angles P-C4'-P energy: -74.310 tors. eta vs tors. theta energy: -127.192 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1525.002056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.002056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.333561 (E_RNA) where: Base-Base interactions energy: -1076.082 where: short stacking energy: -433.048 Base-Backbone interact. energy: -3.674 local terms energy: -447.577293 where: bonds (distance) C4'-P energy: -93.619 bonds (distance) P-C4' energy: -100.537 flat angles C4'-P-C4' energy: -86.079 flat angles P-C4'-P energy: -44.855 tors. eta vs tors. theta energy: -122.488 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: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2250.478367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.478367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.922927 (E_RNA) where: Base-Base interactions energy: -1577.388 where: short stacking energy: -648.147 Base-Backbone interact. energy: -2.924 local terms energy: -672.610397 where: bonds (distance) C4'-P energy: -118.112 bonds (distance) P-C4' energy: -107.998 flat angles C4'-P-C4' energy: -140.671 flat angles P-C4'-P energy: -96.237 tors. eta vs tors. theta energy: -209.592 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2175.237004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.237004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.113336 (E_RNA) where: Base-Base interactions energy: -1504.566 where: short stacking energy: -637.063 Base-Backbone interact. energy: -2.293 local terms energy: -669.254934 where: bonds (distance) C4'-P energy: -129.416 bonds (distance) P-C4' energy: -109.850 flat angles C4'-P-C4' energy: -129.939 flat angles P-C4'-P energy: -102.322 tors. eta vs tors. theta energy: -197.727 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2163.950219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.950219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.863142 (E_RNA) where: Base-Base interactions energy: -1495.417 where: short stacking energy: -603.530 Base-Backbone interact. energy: 2.810 local terms energy: -673.256212 where: bonds (distance) C4'-P energy: -115.338 bonds (distance) P-C4' energy: -126.237 flat angles C4'-P-C4' energy: -140.967 flat angles P-C4'-P energy: -100.624 tors. eta vs tors. theta energy: -190.091 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2077.959155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.959155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.090895 (E_RNA) where: Base-Base interactions energy: -1427.505 where: short stacking energy: -581.257 Base-Backbone interact. energy: 3.048 local terms energy: -658.633889 where: bonds (distance) C4'-P energy: -118.404 bonds (distance) P-C4' energy: -121.640 flat angles C4'-P-C4' energy: -136.829 flat angles P-C4'-P energy: -93.719 tors. eta vs tors. theta energy: -188.042 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2017.308509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.308509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.662549 (E_RNA) where: Base-Base interactions energy: -1404.288 where: short stacking energy: -584.521 Base-Backbone interact. energy: -4.392 local terms energy: -609.982079 where: bonds (distance) C4'-P energy: -121.305 bonds (distance) P-C4' energy: -109.214 flat angles C4'-P-C4' energy: -137.226 flat angles P-C4'-P energy: -77.270 tors. eta vs tors. theta energy: -164.968 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1816.096608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.096608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.743695 (E_RNA) where: Base-Base interactions energy: -1254.433 where: short stacking energy: -508.213 Base-Backbone interact. energy: 3.278 local terms energy: -571.588652 where: bonds (distance) C4'-P energy: -100.039 bonds (distance) P-C4' energy: -108.692 flat angles C4'-P-C4' energy: -133.188 flat angles P-C4'-P energy: -68.169 tors. eta vs tors. theta energy: -161.500 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1758.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.060870 (E_RNA) where: Base-Base interactions energy: -1219.465 where: short stacking energy: -502.660 Base-Backbone interact. energy: -0.614 local terms energy: -541.982335 where: bonds (distance) C4'-P energy: -78.492 bonds (distance) P-C4' energy: -101.182 flat angles C4'-P-C4' energy: -127.655 flat angles P-C4'-P energy: -76.828 tors. eta vs tors. theta energy: -157.826 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1652.898744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.898744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.968435 (E_RNA) where: Base-Base interactions energy: -1099.209 where: short stacking energy: -431.836 Base-Backbone interact. energy: -3.211 local terms energy: -554.548847 where: bonds (distance) C4'-P energy: -115.031 bonds (distance) P-C4' energy: -100.903 flat angles C4'-P-C4' energy: -118.120 flat angles P-C4'-P energy: -71.635 tors. eta vs tors. theta energy: -148.860 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1631.389020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.389020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.218469 (E_RNA) where: Base-Base interactions energy: -1119.386 where: short stacking energy: -480.188 Base-Backbone interact. energy: -3.481 local terms energy: -512.351239 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -97.199 flat angles C4'-P-C4' energy: -111.145 flat angles P-C4'-P energy: -69.260 tors. eta vs tors. theta energy: -141.732 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1489.610122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.610122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.778821 (E_RNA) where: Base-Base interactions energy: -1015.930 where: short stacking energy: -428.343 Base-Backbone interact. energy: -2.704 local terms energy: -475.144620 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -102.945 flat angles C4'-P-C4' energy: -105.712 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -110.177 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2251.809210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.809210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.608384 (E_RNA) where: Base-Base interactions energy: -1577.737 where: short stacking energy: -651.045 Base-Backbone interact. energy: -1.586 local terms energy: -675.285135 where: bonds (distance) C4'-P energy: -114.473 bonds (distance) P-C4' energy: -115.704 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -99.196 tors. eta vs tors. theta energy: -208.827 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: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2176.440520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.440520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.417711 (E_RNA) where: Base-Base interactions energy: -1516.740 where: short stacking energy: -637.625 Base-Backbone interact. energy: -2.657 local terms energy: -660.019963 where: bonds (distance) C4'-P energy: -101.792 bonds (distance) P-C4' energy: -116.998 flat angles C4'-P-C4' energy: -141.562 flat angles P-C4'-P energy: -99.649 tors. eta vs tors. theta energy: -200.019 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: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2148.272559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.272559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.500074 (E_RNA) where: Base-Base interactions energy: -1495.330 where: short stacking energy: -601.952 Base-Backbone interact. energy: -1.917 local terms energy: -654.253364 where: bonds (distance) C4'-P energy: -114.236 bonds (distance) P-C4' energy: -127.201 flat angles C4'-P-C4' energy: -126.589 flat angles P-C4'-P energy: -93.486 tors. eta vs tors. theta energy: -192.740 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2073.981639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.981639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.821914 (E_RNA) where: Base-Base interactions energy: -1434.146 where: short stacking energy: -608.820 Base-Backbone interact. energy: -1.707 local terms energy: -639.969831 where: bonds (distance) C4'-P energy: -112.371 bonds (distance) P-C4' energy: -106.339 flat angles C4'-P-C4' energy: -139.329 flat angles P-C4'-P energy: -91.081 tors. eta vs tors. theta energy: -190.850 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1996.875199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.875199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.946681 (E_RNA) where: Base-Base interactions energy: -1393.705 where: short stacking energy: -583.738 Base-Backbone interact. energy: -3.627 local terms energy: -601.614059 where: bonds (distance) C4'-P energy: -100.363 bonds (distance) P-C4' energy: -110.140 flat angles C4'-P-C4' energy: -125.988 flat angles P-C4'-P energy: -86.481 tors. eta vs tors. theta energy: -178.642 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: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1826.771768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.771768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.267517 (E_RNA) where: Base-Base interactions energy: -1282.741 where: short stacking energy: -528.217 Base-Backbone interact. energy: 3.767 local terms energy: -552.292711 where: bonds (distance) C4'-P energy: -94.988 bonds (distance) P-C4' energy: -104.998 flat angles C4'-P-C4' energy: -127.045 flat angles P-C4'-P energy: -64.577 tors. eta vs tors. theta energy: -160.686 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: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1736.694572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.694572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.062882 (E_RNA) where: Base-Base interactions energy: -1183.895 where: short stacking energy: -484.621 Base-Backbone interact. energy: -3.170 local terms energy: -551.997578 where: bonds (distance) C4'-P energy: -77.235 bonds (distance) P-C4' energy: -112.795 flat angles C4'-P-C4' energy: -119.982 flat angles P-C4'-P energy: -83.604 tors. eta vs tors. theta energy: -158.381 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1672.954695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.954695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.088482 (E_RNA) where: Base-Base interactions energy: -1165.367 where: short stacking energy: -466.245 Base-Backbone interact. energy: -1.563 local terms energy: -509.158239 where: bonds (distance) C4'-P energy: -86.834 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -120.022 flat angles P-C4'-P energy: -75.011 tors. eta vs tors. theta energy: -143.552 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1618.531578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.531578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.930689 (E_RNA) where: Base-Base interactions energy: -1111.293 where: short stacking energy: -476.350 Base-Backbone interact. energy: 1.322 local terms energy: -513.958950 where: bonds (distance) C4'-P energy: -94.914 bonds (distance) P-C4' energy: -100.160 flat angles C4'-P-C4' energy: -106.887 flat angles P-C4'-P energy: -75.949 tors. eta vs tors. theta energy: -136.049 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1480.172246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.172246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.299842 (E_RNA) where: Base-Base interactions energy: -1041.225 where: short stacking energy: -427.237 Base-Backbone interact. energy: -0.794 local terms energy: -440.281185 where: bonds (distance) C4'-P energy: -69.590 bonds (distance) P-C4' energy: -92.932 flat angles C4'-P-C4' energy: -102.385 flat angles P-C4'-P energy: -50.074 tors. eta vs tors. theta energy: -125.300 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: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2270.981500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.981500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.850865 (E_RNA) where: Base-Base interactions energy: -1567.810 where: short stacking energy: -670.063 Base-Backbone interact. energy: -0.019 local terms energy: -705.021829 where: bonds (distance) C4'-P energy: -118.298 bonds (distance) P-C4' energy: -128.039 flat angles C4'-P-C4' energy: -145.364 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -211.599 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2198.620207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.620207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.281670 (E_RNA) where: Base-Base interactions energy: -1549.571 where: short stacking energy: -637.636 Base-Backbone interact. energy: 1.190 local terms energy: -654.900804 where: bonds (distance) C4'-P energy: -111.165 bonds (distance) P-C4' energy: -114.311 flat angles C4'-P-C4' energy: -130.117 flat angles P-C4'-P energy: -94.611 tors. eta vs tors. theta energy: -204.697 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2118.764843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.764843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.017073 (E_RNA) where: Base-Base interactions energy: -1482.046 where: short stacking energy: -606.771 Base-Backbone interact. energy: -2.095 local terms energy: -637.876394 where: bonds (distance) C4'-P energy: -125.716 bonds (distance) P-C4' energy: -107.469 flat angles C4'-P-C4' energy: -130.528 flat angles P-C4'-P energy: -80.928 tors. eta vs tors. theta energy: -193.236 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2052.564466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.564466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.446878 (E_RNA) where: Base-Base interactions energy: -1411.019 where: short stacking energy: -593.453 Base-Backbone interact. energy: -2.493 local terms energy: -642.935005 where: bonds (distance) C4'-P energy: -106.395 bonds (distance) P-C4' energy: -111.156 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -86.094 tors. eta vs tors. theta energy: -200.924 Dist. restrs. and SS energy: 3.882 (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: 212 Temperature: 1.100000 Total energy: -1902.582699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.582699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.453128 (E_RNA) where: Base-Base interactions energy: -1304.367 where: short stacking energy: -565.706 Base-Backbone interact. energy: -2.695 local terms energy: -598.390534 where: bonds (distance) C4'-P energy: -99.649 bonds (distance) P-C4' energy: -102.105 flat angles C4'-P-C4' energy: -117.620 flat angles P-C4'-P energy: -95.745 tors. eta vs tors. theta energy: -183.272 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1851.421635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.421635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.754093 (E_RNA) where: Base-Base interactions energy: -1280.213 where: short stacking energy: -560.700 Base-Backbone interact. energy: -0.592 local terms energy: -573.948520 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -99.592 flat angles C4'-P-C4' energy: -124.803 flat angles P-C4'-P energy: -77.985 tors. eta vs tors. theta energy: -168.516 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1701.769457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.769457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.984667 (E_RNA) where: Base-Base interactions energy: -1163.739 where: short stacking energy: -475.251 Base-Backbone interact. energy: -3.119 local terms energy: -539.126888 where: bonds (distance) C4'-P energy: -98.827 bonds (distance) P-C4' energy: -112.198 flat angles C4'-P-C4' energy: -109.042 flat angles P-C4'-P energy: -74.962 tors. eta vs tors. theta energy: -144.098 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1679.532675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.532675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.528905 (E_RNA) where: Base-Base interactions energy: -1132.332 where: short stacking energy: -466.846 Base-Backbone interact. energy: -5.672 local terms energy: -544.525065 where: bonds (distance) C4'-P energy: -89.930 bonds (distance) P-C4' energy: -110.464 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -83.225 tors. eta vs tors. theta energy: -145.069 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1630.355866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.355866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.518806 (E_RNA) where: Base-Base interactions energy: -1144.334 where: short stacking energy: -462.546 Base-Backbone interact. energy: -0.233 local terms energy: -488.951519 where: bonds (distance) C4'-P energy: -79.993 bonds (distance) P-C4' energy: -99.236 flat angles C4'-P-C4' energy: -102.418 flat angles P-C4'-P energy: -67.476 tors. eta vs tors. theta energy: -139.829 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1489.895238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.895238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.003630 (E_RNA) where: Base-Base interactions energy: -1009.975 where: short stacking energy: -408.481 Base-Backbone interact. energy: -2.965 local terms energy: -489.063749 where: bonds (distance) C4'-P energy: -86.401 bonds (distance) P-C4' energy: -105.083 flat angles C4'-P-C4' energy: -113.695 flat angles P-C4'-P energy: -70.036 tors. eta vs tors. theta energy: -113.849 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2254.449430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.449430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.116449 (E_RNA) where: Base-Base interactions energy: -1538.572 where: short stacking energy: -646.068 Base-Backbone interact. energy: -2.326 local terms energy: -716.218240 where: bonds (distance) C4'-P energy: -130.643 bonds (distance) P-C4' energy: -131.114 flat angles C4'-P-C4' energy: -147.945 flat angles P-C4'-P energy: -96.700 tors. eta vs tors. theta energy: -209.816 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2194.514944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.514944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.579399 (E_RNA) where: Base-Base interactions energy: -1516.714 where: short stacking energy: -638.547 Base-Backbone interact. energy: -1.102 local terms energy: -679.763856 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -124.672 flat angles C4'-P-C4' energy: -136.254 flat angles P-C4'-P energy: -94.166 tors. eta vs tors. theta energy: -202.881 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2122.324871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.324871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.172603 (E_RNA) where: Base-Base interactions energy: -1471.433 where: short stacking energy: -605.878 Base-Backbone interact. energy: -1.727 local terms energy: -651.012609 where: bonds (distance) C4'-P energy: -125.005 bonds (distance) P-C4' energy: -115.974 flat angles C4'-P-C4' energy: -140.242 flat angles P-C4'-P energy: -91.926 tors. eta vs tors. theta energy: -177.864 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2063.580392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.580392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.827500 (E_RNA) where: Base-Base interactions energy: -1418.086 where: short stacking energy: -610.175 Base-Backbone interact. energy: -1.357 local terms energy: -648.384814 where: bonds (distance) C4'-P energy: -124.927 bonds (distance) P-C4' energy: -107.666 flat angles C4'-P-C4' energy: -127.539 flat angles P-C4'-P energy: -98.848 tors. eta vs tors. theta energy: -189.404 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: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1959.505330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.505330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.664072 (E_RNA) where: Base-Base interactions energy: -1338.905 where: short stacking energy: -561.562 Base-Backbone interact. energy: -1.113 local terms energy: -622.646192 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -119.916 flat angles C4'-P-C4' energy: -124.818 flat angles P-C4'-P energy: -97.111 tors. eta vs tors. theta energy: -172.214 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: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1877.381189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.381189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.030503 (E_RNA) where: Base-Base interactions energy: -1292.093 where: short stacking energy: -560.667 Base-Backbone interact. energy: -0.580 local terms energy: -588.357509 where: bonds (distance) C4'-P energy: -116.984 bonds (distance) P-C4' energy: -109.098 flat angles C4'-P-C4' energy: -118.029 flat angles P-C4'-P energy: -75.769 tors. eta vs tors. theta energy: -168.477 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1723.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.944598 (E_RNA) where: Base-Base interactions energy: -1174.814 where: short stacking energy: -487.787 Base-Backbone interact. energy: 1.861 local terms energy: -555.991090 where: bonds (distance) C4'-P energy: -107.393 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -126.922 flat angles P-C4'-P energy: -64.552 tors. eta vs tors. theta energy: -156.417 Dist. restrs. and SS energy: 5.354 (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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1713.745927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.745927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.561990 (E_RNA) where: Base-Base interactions energy: -1189.448 where: short stacking energy: -517.056 Base-Backbone interact. energy: 0.526 local terms energy: -527.640032 where: bonds (distance) C4'-P energy: -65.630 bonds (distance) P-C4' energy: -95.177 flat angles C4'-P-C4' energy: -128.856 flat angles P-C4'-P energy: -77.509 tors. eta vs tors. theta energy: -160.468 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1589.655674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.655674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.439550 (E_RNA) where: Base-Base interactions energy: -1097.106 where: short stacking energy: -458.910 Base-Backbone interact. energy: 3.012 local terms energy: -500.345337 where: bonds (distance) C4'-P energy: -101.837 bonds (distance) P-C4' energy: -108.841 flat angles C4'-P-C4' energy: -109.059 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -121.869 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1478.820989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.820989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.851047 (E_RNA) where: Base-Base interactions energy: -1046.696 where: short stacking energy: -429.469 Base-Backbone interact. energy: -1.982 local terms energy: -434.173477 where: bonds (distance) C4'-P energy: -77.359 bonds (distance) P-C4' energy: -86.420 flat angles C4'-P-C4' energy: -99.295 flat angles P-C4'-P energy: -61.743 tors. eta vs tors. theta energy: -109.356 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: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2265.677748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.677748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.514716 (E_RNA) where: Base-Base interactions energy: -1572.488 where: short stacking energy: -632.825 Base-Backbone interact. energy: -2.597 local terms energy: -692.429360 where: bonds (distance) C4'-P energy: -117.109 bonds (distance) P-C4' energy: -124.004 flat angles C4'-P-C4' energy: -139.333 flat angles P-C4'-P energy: -102.492 tors. eta vs tors. theta energy: -209.491 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2197.554406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.554406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.115287 (E_RNA) where: Base-Base interactions energy: -1527.895 where: short stacking energy: -615.775 Base-Backbone interact. energy: -4.101 local terms energy: -670.119213 where: bonds (distance) C4'-P energy: -115.217 bonds (distance) P-C4' energy: -117.089 flat angles C4'-P-C4' energy: -136.743 flat angles P-C4'-P energy: -104.610 tors. eta vs tors. theta energy: -196.461 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2082.525332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.525332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.725112 (E_RNA) where: Base-Base interactions energy: -1439.717 where: short stacking energy: -613.880 Base-Backbone interact. energy: 0.434 local terms energy: -647.442053 where: bonds (distance) C4'-P energy: -107.972 bonds (distance) P-C4' energy: -110.241 flat angles C4'-P-C4' energy: -141.170 flat angles P-C4'-P energy: -85.069 tors. eta vs tors. theta energy: -202.989 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2067.592866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.592866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.739855 (E_RNA) where: Base-Base interactions energy: -1463.667 where: short stacking energy: -588.676 Base-Backbone interact. energy: -1.559 local terms energy: -604.513597 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -105.059 flat angles C4'-P-C4' energy: -128.616 flat angles P-C4'-P energy: -89.699 tors. eta vs tors. theta energy: -184.100 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1973.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.559712 (E_RNA) where: Base-Base interactions energy: -1348.255 where: short stacking energy: -567.387 Base-Backbone interact. energy: -5.811 local terms energy: -622.493836 where: bonds (distance) C4'-P energy: -112.880 bonds (distance) P-C4' energy: -113.811 flat angles C4'-P-C4' energy: -134.899 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -178.452 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1850.616014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.616014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.436794 (E_RNA) where: Base-Base interactions energy: -1258.719 where: short stacking energy: -522.137 Base-Backbone interact. energy: -4.121 local terms energy: -592.596256 where: bonds (distance) C4'-P energy: -112.702 bonds (distance) P-C4' energy: -96.336 flat angles C4'-P-C4' energy: -125.375 flat angles P-C4'-P energy: -81.222 tors. eta vs tors. theta energy: -176.962 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1733.095798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.095798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.290845 (E_RNA) where: Base-Base interactions energy: -1193.639 where: short stacking energy: -494.801 Base-Backbone interact. energy: -1.804 local terms energy: -539.848210 where: bonds (distance) C4'-P energy: -99.385 bonds (distance) P-C4' energy: -98.094 flat angles C4'-P-C4' energy: -122.460 flat angles P-C4'-P energy: -70.777 tors. eta vs tors. theta energy: -149.132 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1654.046464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.046464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.193655 (E_RNA) where: Base-Base interactions energy: -1133.823 where: short stacking energy: -469.010 Base-Backbone interact. energy: 1.232 local terms energy: -528.602350 where: bonds (distance) C4'-P energy: -90.502 bonds (distance) P-C4' energy: -89.106 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -88.593 tors. eta vs tors. theta energy: -134.970 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1639.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.680335 (E_RNA) where: Base-Base interactions energy: -1107.067 where: short stacking energy: -461.305 Base-Backbone interact. energy: -0.022 local terms energy: -538.590506 where: bonds (distance) C4'-P energy: -97.487 bonds (distance) P-C4' energy: -111.326 flat angles C4'-P-C4' energy: -117.908 flat angles P-C4'-P energy: -78.408 tors. eta vs tors. theta energy: -133.461 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1451.405909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.405909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.108268 (E_RNA) where: Base-Base interactions energy: -1000.626 where: short stacking energy: -403.735 Base-Backbone interact. energy: -1.705 local terms energy: -454.777519 where: bonds (distance) C4'-P energy: -87.870 bonds (distance) P-C4' energy: -88.950 flat angles C4'-P-C4' energy: -108.922 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -102.143 Dist. restrs. and SS energy: 5.702 (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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2250.962192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.962192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.320210 (E_RNA) where: Base-Base interactions energy: -1562.730 where: short stacking energy: -642.540 Base-Backbone interact. energy: -4.126 local terms energy: -687.463519 where: bonds (distance) C4'-P energy: -125.847 bonds (distance) P-C4' energy: -120.401 flat angles C4'-P-C4' energy: -142.998 flat angles P-C4'-P energy: -96.162 tors. eta vs tors. theta energy: -202.055 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: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2154.769937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.769937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.253247 (E_RNA) where: Base-Base interactions energy: -1488.467 where: short stacking energy: -633.905 Base-Backbone interact. energy: -0.680 local terms energy: -669.106830 where: bonds (distance) C4'-P energy: -120.734 bonds (distance) P-C4' energy: -112.799 flat angles C4'-P-C4' energy: -142.050 flat angles P-C4'-P energy: -87.706 tors. eta vs tors. theta energy: -205.819 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2160.091027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.110677 (E_RNA) where: Base-Base interactions energy: -1514.306 where: short stacking energy: -623.196 Base-Backbone interact. energy: -2.317 local terms energy: -647.488034 where: bonds (distance) C4'-P energy: -95.769 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -88.053 tors. eta vs tors. theta energy: -199.101 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2091.422373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.422373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.671558 (E_RNA) where: Base-Base interactions energy: -1458.782 where: short stacking energy: -595.984 Base-Backbone interact. energy: -2.351 local terms energy: -633.538286 where: bonds (distance) C4'-P energy: -115.119 bonds (distance) P-C4' energy: -98.671 flat angles C4'-P-C4' energy: -135.970 flat angles P-C4'-P energy: -96.010 tors. eta vs tors. theta energy: -187.769 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1985.217144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.217144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.007234 (E_RNA) where: Base-Base interactions energy: -1374.325 where: short stacking energy: -583.925 Base-Backbone interact. energy: -2.362 local terms energy: -611.319593 where: bonds (distance) C4'-P energy: -105.600 bonds (distance) P-C4' energy: -103.538 flat angles C4'-P-C4' energy: -129.421 flat angles P-C4'-P energy: -94.039 tors. eta vs tors. theta energy: -178.721 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1839.700450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.700450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.593598 (E_RNA) where: Base-Base interactions energy: -1263.756 where: short stacking energy: -541.389 Base-Backbone interact. energy: 1.158 local terms energy: -579.995545 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -108.523 flat angles C4'-P-C4' energy: -131.881 flat angles P-C4'-P energy: -80.446 tors. eta vs tors. theta energy: -163.274 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1705.718604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.718604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.106384 (E_RNA) where: Base-Base interactions energy: -1159.784 where: short stacking energy: -485.622 Base-Backbone interact. energy: -1.008 local terms energy: -547.314694 where: bonds (distance) C4'-P energy: -96.367 bonds (distance) P-C4' energy: -96.229 flat angles C4'-P-C4' energy: -124.558 flat angles P-C4'-P energy: -85.185 tors. eta vs tors. theta energy: -144.975 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1736.256396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.256396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.241665 (E_RNA) where: Base-Base interactions energy: -1191.712 where: short stacking energy: -501.707 Base-Backbone interact. energy: -1.803 local terms energy: -546.727237 where: bonds (distance) C4'-P energy: -105.158 bonds (distance) P-C4' energy: -103.943 flat angles C4'-P-C4' energy: -117.278 flat angles P-C4'-P energy: -80.502 tors. eta vs tors. theta energy: -139.846 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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1619.507197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.507197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.690183 (E_RNA) where: Base-Base interactions energy: -1120.795 where: short stacking energy: -462.549 Base-Backbone interact. energy: 1.129 local terms energy: -505.023488 where: bonds (distance) C4'-P energy: -86.072 bonds (distance) P-C4' energy: -91.136 flat angles C4'-P-C4' energy: -124.429 flat angles P-C4'-P energy: -70.781 tors. eta vs tors. theta energy: -132.606 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1425.394120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.173968 (E_RNA) where: Base-Base interactions energy: -986.446 where: short stacking energy: -395.920 Base-Backbone interact. energy: -0.529 local terms energy: -447.198693 where: bonds (distance) C4'-P energy: -89.052 bonds (distance) P-C4' energy: -79.633 flat angles C4'-P-C4' energy: -111.820 flat angles P-C4'-P energy: -59.832 tors. eta vs tors. theta energy: -106.862 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2262.274434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.274434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.043860 (E_RNA) where: Base-Base interactions energy: -1570.175 where: short stacking energy: -655.027 Base-Backbone interact. energy: -1.591 local terms energy: -693.277834 where: bonds (distance) C4'-P energy: -126.567 bonds (distance) P-C4' energy: -117.020 flat angles C4'-P-C4' energy: -133.631 flat angles P-C4'-P energy: -103.261 tors. eta vs tors. theta energy: -212.800 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2177.110102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.110102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.602563 (E_RNA) where: Base-Base interactions energy: -1487.833 where: short stacking energy: -645.409 Base-Backbone interact. energy: -0.757 local terms energy: -691.012801 where: bonds (distance) C4'-P energy: -123.349 bonds (distance) P-C4' energy: -112.793 flat angles C4'-P-C4' energy: -150.823 flat angles P-C4'-P energy: -104.117 tors. eta vs tors. theta energy: -199.931 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2162.180838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.180838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.480304 (E_RNA) where: Base-Base interactions energy: -1506.298 where: short stacking energy: -618.336 Base-Backbone interact. energy: -2.198 local terms energy: -656.984035 where: bonds (distance) C4'-P energy: -113.508 bonds (distance) P-C4' energy: -121.477 flat angles C4'-P-C4' energy: -142.763 flat angles P-C4'-P energy: -90.165 tors. eta vs tors. theta energy: -189.072 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2100.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.734027 (E_RNA) where: Base-Base interactions energy: -1449.910 where: short stacking energy: -609.083 Base-Backbone interact. energy: -0.286 local terms energy: -652.538108 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -117.285 flat angles C4'-P-C4' energy: -135.669 flat angles P-C4'-P energy: -79.806 tors. eta vs tors. theta energy: -211.338 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1932.322878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.322878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.372814 (E_RNA) where: Base-Base interactions energy: -1349.987 where: short stacking energy: -560.157 Base-Backbone interact. energy: -2.524 local terms energy: -581.861429 where: bonds (distance) C4'-P energy: -102.387 bonds (distance) P-C4' energy: -103.513 flat angles C4'-P-C4' energy: -128.449 flat angles P-C4'-P energy: -70.541 tors. eta vs tors. theta energy: -176.971 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1783.460682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.460682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.830544 (E_RNA) where: Base-Base interactions energy: -1218.117 where: short stacking energy: -504.977 Base-Backbone interact. energy: -2.252 local terms energy: -565.462366 where: bonds (distance) C4'-P energy: -95.973 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -122.514 flat angles P-C4'-P energy: -85.769 tors. eta vs tors. theta energy: -147.704 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1819.376035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.376035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.490940 (E_RNA) where: Base-Base interactions energy: -1256.474 where: short stacking energy: -526.185 Base-Backbone interact. energy: -1.580 local terms energy: -566.436630 where: bonds (distance) C4'-P energy: -88.501 bonds (distance) P-C4' energy: -118.453 flat angles C4'-P-C4' energy: -111.181 flat angles P-C4'-P energy: -73.323 tors. eta vs tors. theta energy: -174.978 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1679.726794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.726794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.174588 (E_RNA) where: Base-Base interactions energy: -1172.433 where: short stacking energy: -485.119 Base-Backbone interact. energy: 3.444 local terms energy: -513.184759 where: bonds (distance) C4'-P energy: -86.656 bonds (distance) P-C4' energy: -105.132 flat angles C4'-P-C4' energy: -113.772 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -147.005 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: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1663.883924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.883924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.208502 (E_RNA) where: Base-Base interactions energy: -1148.489 where: short stacking energy: -492.230 Base-Backbone interact. energy: 3.090 local terms energy: -524.808777 where: bonds (distance) C4'-P energy: -98.417 bonds (distance) P-C4' energy: -85.909 flat angles C4'-P-C4' energy: -126.878 flat angles P-C4'-P energy: -60.788 tors. eta vs tors. theta energy: -152.818 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1477.195721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.195721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.876088 (E_RNA) where: Base-Base interactions energy: -1018.752 where: short stacking energy: -428.920 Base-Backbone interact. energy: -2.259 local terms energy: -461.865678 where: bonds (distance) C4'-P energy: -79.181 bonds (distance) P-C4' energy: -83.110 flat angles C4'-P-C4' energy: -113.088 flat angles P-C4'-P energy: -73.890 tors. eta vs tors. theta energy: -112.597 Dist. restrs. and SS energy: 5.680 (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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2284.436877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.436877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.599709 (E_RNA) where: Base-Base interactions energy: -1575.817 where: short stacking energy: -635.416 Base-Backbone interact. energy: -2.555 local terms energy: -709.227497 where: bonds (distance) C4'-P energy: -130.807 bonds (distance) P-C4' energy: -120.309 flat angles C4'-P-C4' energy: -140.417 flat angles P-C4'-P energy: -111.759 tors. eta vs tors. theta energy: -205.936 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: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2163.186469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.186469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.181776 (E_RNA) where: Base-Base interactions energy: -1477.661 where: short stacking energy: -630.378 Base-Backbone interact. energy: -0.096 local terms energy: -687.424270 where: bonds (distance) C4'-P energy: -128.578 bonds (distance) P-C4' energy: -121.086 flat angles C4'-P-C4' energy: -145.723 flat angles P-C4'-P energy: -92.363 tors. eta vs tors. theta energy: -199.674 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2122.041457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.041457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.751439 (E_RNA) where: Base-Base interactions energy: -1467.170 where: short stacking energy: -583.592 Base-Backbone interact. energy: 1.068 local terms energy: -660.649147 where: bonds (distance) C4'-P energy: -118.729 bonds (distance) P-C4' energy: -126.182 flat angles C4'-P-C4' energy: -136.532 flat angles P-C4'-P energy: -94.272 tors. eta vs tors. theta energy: -184.935 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2067.488484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.488484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.822654 (E_RNA) where: Base-Base interactions energy: -1420.440 where: short stacking energy: -595.740 Base-Backbone interact. energy: 0.062 local terms energy: -651.444293 where: bonds (distance) C4'-P energy: -112.449 bonds (distance) P-C4' energy: -110.757 flat angles C4'-P-C4' energy: -127.326 flat angles P-C4'-P energy: -94.069 tors. eta vs tors. theta energy: -206.843 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1970.769469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.769469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.385454 (E_RNA) where: Base-Base interactions energy: -1385.266 where: short stacking energy: -575.196 Base-Backbone interact. energy: -1.114 local terms energy: -589.005243 where: bonds (distance) C4'-P energy: -93.265 bonds (distance) P-C4' energy: -100.764 flat angles C4'-P-C4' energy: -134.396 flat angles P-C4'-P energy: -86.899 tors. eta vs tors. theta energy: -173.681 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: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1839.631403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.631403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.421891 (E_RNA) where: Base-Base interactions energy: -1267.521 where: short stacking energy: -544.838 Base-Backbone interact. energy: -1.038 local terms energy: -574.862888 where: bonds (distance) C4'-P energy: -97.751 bonds (distance) P-C4' energy: -120.529 flat angles C4'-P-C4' energy: -111.746 flat angles P-C4'-P energy: -74.604 tors. eta vs tors. theta energy: -170.233 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: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1773.426529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.426529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.120623 (E_RNA) where: Base-Base interactions energy: -1224.600 where: short stacking energy: -504.580 Base-Backbone interact. energy: -2.033 local terms energy: -551.487729 where: bonds (distance) C4'-P energy: -104.340 bonds (distance) P-C4' energy: -100.503 flat angles C4'-P-C4' energy: -122.113 flat angles P-C4'-P energy: -73.136 tors. eta vs tors. theta energy: -151.396 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1708.658267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.658267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.188297 (E_RNA) where: Base-Base interactions energy: -1160.659 where: short stacking energy: -462.824 Base-Backbone interact. energy: -2.309 local terms energy: -549.219667 where: bonds (distance) C4'-P energy: -116.813 bonds (distance) P-C4' energy: -115.144 flat angles C4'-P-C4' energy: -109.683 flat angles P-C4'-P energy: -62.639 tors. eta vs tors. theta energy: -144.940 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: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1623.609338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.609338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.842940 (E_RNA) where: Base-Base interactions energy: -1124.512 where: short stacking energy: -460.645 Base-Backbone interact. energy: 0.576 local terms energy: -507.906771 where: bonds (distance) C4'-P energy: -99.515 bonds (distance) P-C4' energy: -97.974 flat angles C4'-P-C4' energy: -110.009 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -127.309 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1536.382355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.382355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.382574 (E_RNA) where: Base-Base interactions energy: -1064.046 where: short stacking energy: -431.115 Base-Backbone interact. energy: 1.333 local terms energy: -480.669509 where: bonds (distance) C4'-P energy: -91.246 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -107.167 flat angles P-C4'-P energy: -80.978 tors. eta vs tors. theta energy: -132.670 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2276.114156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.114156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.126430 (E_RNA) where: Base-Base interactions energy: -1589.185 where: short stacking energy: -657.997 Base-Backbone interact. energy: -2.869 local terms energy: -687.072031 where: bonds (distance) C4'-P energy: -117.916 bonds (distance) P-C4' energy: -117.554 flat angles C4'-P-C4' energy: -150.492 flat angles P-C4'-P energy: -97.516 tors. eta vs tors. theta energy: -203.593 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2152.811033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.259937 (E_RNA) where: Base-Base interactions energy: -1462.688 where: short stacking energy: -614.091 Base-Backbone interact. energy: -2.016 local terms energy: -690.555541 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -117.743 flat angles C4'-P-C4' energy: -140.081 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -211.373 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2149.812101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.812101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.541090 (E_RNA) where: Base-Base interactions energy: -1507.381 where: short stacking energy: -622.857 Base-Backbone interact. energy: -0.587 local terms energy: -645.573350 where: bonds (distance) C4'-P energy: -116.995 bonds (distance) P-C4' energy: -110.219 flat angles C4'-P-C4' energy: -138.537 flat angles P-C4'-P energy: -78.201 tors. eta vs tors. theta energy: -201.621 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2053.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.791110 (E_RNA) where: Base-Base interactions energy: -1437.598 where: short stacking energy: -571.667 Base-Backbone interact. energy: -0.273 local terms energy: -618.920676 where: bonds (distance) C4'-P energy: -112.832 bonds (distance) P-C4' energy: -111.523 flat angles C4'-P-C4' energy: -135.147 flat angles P-C4'-P energy: -85.464 tors. eta vs tors. theta energy: -173.955 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: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1975.848435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.848435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.907025 (E_RNA) where: Base-Base interactions energy: -1367.951 where: short stacking energy: -567.595 Base-Backbone interact. energy: 3.562 local terms energy: -614.517290 where: bonds (distance) C4'-P energy: -106.315 bonds (distance) P-C4' energy: -107.683 flat angles C4'-P-C4' energy: -118.518 flat angles P-C4'-P energy: -93.183 tors. eta vs tors. theta energy: -188.818 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1819.053293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.053293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.127598 (E_RNA) where: Base-Base interactions energy: -1231.967 where: short stacking energy: -511.639 Base-Backbone interact. energy: -3.096 local terms energy: -586.064837 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -107.409 flat angles C4'-P-C4' energy: -125.445 flat angles P-C4'-P energy: -96.229 tors. eta vs tors. theta energy: -157.681 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1769.678390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.678390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.454179 (E_RNA) where: Base-Base interactions energy: -1183.213 where: short stacking energy: -495.775 Base-Backbone interact. energy: 1.605 local terms energy: -591.846008 where: bonds (distance) C4'-P energy: -98.751 bonds (distance) P-C4' energy: -112.829 flat angles C4'-P-C4' energy: -132.234 flat angles P-C4'-P energy: -89.443 tors. eta vs tors. theta energy: -158.589 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: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1663.400389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.400389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.158018 (E_RNA) where: Base-Base interactions energy: -1135.314 where: short stacking energy: -472.601 Base-Backbone interact. energy: 10.009 local terms energy: -539.852767 where: bonds (distance) C4'-P energy: -104.374 bonds (distance) P-C4' energy: -96.415 flat angles C4'-P-C4' energy: -123.601 flat angles P-C4'-P energy: -78.084 tors. eta vs tors. theta energy: -137.378 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1589.863073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.863073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.540755 (E_RNA) where: Base-Base interactions energy: -1078.978 where: short stacking energy: -431.409 Base-Backbone interact. energy: -1.585 local terms energy: -514.977483 where: bonds (distance) C4'-P energy: -101.977 bonds (distance) P-C4' energy: -106.021 flat angles C4'-P-C4' energy: -105.374 flat angles P-C4'-P energy: -81.422 tors. eta vs tors. theta energy: -120.183 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1471.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.175038 (E_RNA) where: Base-Base interactions energy: -994.570 where: short stacking energy: -402.897 Base-Backbone interact. energy: 0.012 local terms energy: -489.617004 where: bonds (distance) C4'-P energy: -109.382 bonds (distance) P-C4' energy: -106.166 flat angles C4'-P-C4' energy: -106.919 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -116.658 Dist. restrs. and SS energy: 12.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2291.632109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.632109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.493513 (E_RNA) where: Base-Base interactions energy: -1598.553 where: short stacking energy: -633.567 Base-Backbone interact. energy: -3.838 local terms energy: -693.102582 where: bonds (distance) C4'-P energy: -121.187 bonds (distance) P-C4' energy: -126.082 flat angles C4'-P-C4' energy: -140.840 flat angles P-C4'-P energy: -105.099 tors. eta vs tors. theta energy: -199.894 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2162.243277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.243277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.824404 (E_RNA) where: Base-Base interactions energy: -1490.202 where: short stacking energy: -616.098 Base-Backbone interact. energy: -3.694 local terms energy: -669.928058 where: bonds (distance) C4'-P energy: -122.569 bonds (distance) P-C4' energy: -127.944 flat angles C4'-P-C4' energy: -128.267 flat angles P-C4'-P energy: -93.420 tors. eta vs tors. theta energy: -197.729 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: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2138.502352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.502352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.871727 (E_RNA) where: Base-Base interactions energy: -1473.390 where: short stacking energy: -614.703 Base-Backbone interact. energy: -1.046 local terms energy: -667.436250 where: bonds (distance) C4'-P energy: -121.885 bonds (distance) P-C4' energy: -110.404 flat angles C4'-P-C4' energy: -136.173 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -209.933 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: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2082.482608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.482608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.037044 (E_RNA) where: Base-Base interactions energy: -1436.187 where: short stacking energy: -592.497 Base-Backbone interact. energy: -2.760 local terms energy: -646.090946 where: bonds (distance) C4'-P energy: -120.508 bonds (distance) P-C4' energy: -118.202 flat angles C4'-P-C4' energy: -126.588 flat angles P-C4'-P energy: -86.994 tors. eta vs tors. theta energy: -193.800 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1964.510760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.510760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.634087 (E_RNA) where: Base-Base interactions energy: -1389.842 where: short stacking energy: -556.196 Base-Backbone interact. energy: 0.078 local terms energy: -577.869752 where: bonds (distance) C4'-P energy: -103.977 bonds (distance) P-C4' energy: -102.692 flat angles C4'-P-C4' energy: -128.777 flat angles P-C4'-P energy: -68.953 tors. eta vs tors. theta energy: -173.470 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1812.438448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.438448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.542794 (E_RNA) where: Base-Base interactions energy: -1240.933 where: short stacking energy: -524.672 Base-Backbone interact. energy: -0.311 local terms energy: -574.299054 where: bonds (distance) C4'-P energy: -90.937 bonds (distance) P-C4' energy: -115.439 flat angles C4'-P-C4' energy: -123.492 flat angles P-C4'-P energy: -80.147 tors. eta vs tors. theta energy: -164.284 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: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1735.005303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.005303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.215179 (E_RNA) where: Base-Base interactions energy: -1194.378 where: short stacking energy: -482.236 Base-Backbone interact. energy: -1.470 local terms energy: -544.366940 where: bonds (distance) C4'-P energy: -101.345 bonds (distance) P-C4' energy: -88.948 flat angles C4'-P-C4' energy: -127.762 flat angles P-C4'-P energy: -89.794 tors. eta vs tors. theta energy: -136.518 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1739.441958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.441958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.026507 (E_RNA) where: Base-Base interactions energy: -1206.104 where: short stacking energy: -479.244 Base-Backbone interact. energy: 1.448 local terms energy: -539.370509 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -90.050 flat angles C4'-P-C4' energy: -121.706 flat angles P-C4'-P energy: -86.641 tors. eta vs tors. theta energy: -144.856 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1573.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.862121 (E_RNA) where: Base-Base interactions energy: -1062.441 where: short stacking energy: -448.556 Base-Backbone interact. energy: -2.152 local terms energy: -514.269326 where: bonds (distance) C4'-P energy: -92.251 bonds (distance) P-C4' energy: -99.835 flat angles C4'-P-C4' energy: -117.119 flat angles P-C4'-P energy: -69.155 tors. eta vs tors. theta energy: -135.909 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1527.990140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.990140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.564621 (E_RNA) where: Base-Base interactions energy: -1041.283 where: short stacking energy: -433.907 Base-Backbone interact. energy: 0.460 local terms energy: -491.742045 where: bonds (distance) C4'-P energy: -83.272 bonds (distance) P-C4' energy: -109.315 flat angles C4'-P-C4' energy: -105.404 flat angles P-C4'-P energy: -64.446 tors. eta vs tors. theta energy: -129.305 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2289.837112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.837112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.775839 (E_RNA) where: Base-Base interactions energy: -1596.398 where: short stacking energy: -646.165 Base-Backbone interact. energy: -1.882 local terms energy: -693.496674 where: bonds (distance) C4'-P energy: -124.271 bonds (distance) P-C4' energy: -110.528 flat angles C4'-P-C4' energy: -149.329 flat angles P-C4'-P energy: -109.843 tors. eta vs tors. theta energy: -199.525 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: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2154.451657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.451657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.476348 (E_RNA) where: Base-Base interactions energy: -1470.337 where: short stacking energy: -613.704 Base-Backbone interact. energy: -2.001 local terms energy: -684.138903 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -126.080 flat angles C4'-P-C4' energy: -142.643 flat angles P-C4'-P energy: -96.532 tors. eta vs tors. theta energy: -202.148 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2170.458107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.458107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.576400 (E_RNA) where: Base-Base interactions energy: -1483.438 where: short stacking energy: -609.170 Base-Backbone interact. energy: 0.530 local terms energy: -692.668374 where: bonds (distance) C4'-P energy: -128.987 bonds (distance) P-C4' energy: -120.067 flat angles C4'-P-C4' energy: -134.564 flat angles P-C4'-P energy: -104.172 tors. eta vs tors. theta energy: -204.878 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2091.918435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.918435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.388424 (E_RNA) where: Base-Base interactions energy: -1439.852 where: short stacking energy: -594.489 Base-Backbone interact. energy: 1.223 local terms energy: -655.760234 where: bonds (distance) C4'-P energy: -118.898 bonds (distance) P-C4' energy: -116.977 flat angles C4'-P-C4' energy: -138.264 flat angles P-C4'-P energy: -92.181 tors. eta vs tors. theta energy: -189.440 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1967.924684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.924684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.772341 (E_RNA) where: Base-Base interactions energy: -1361.142 where: short stacking energy: -573.432 Base-Backbone interact. energy: -1.455 local terms energy: -609.175977 where: bonds (distance) C4'-P energy: -93.932 bonds (distance) P-C4' energy: -104.778 flat angles C4'-P-C4' energy: -132.004 flat angles P-C4'-P energy: -97.975 tors. eta vs tors. theta energy: -180.488 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: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1807.034932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.034932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.981552 (E_RNA) where: Base-Base interactions energy: -1201.334 where: short stacking energy: -506.957 Base-Backbone interact. energy: -1.988 local terms energy: -607.660092 where: bonds (distance) C4'-P energy: -112.173 bonds (distance) P-C4' energy: -112.382 flat angles C4'-P-C4' energy: -128.293 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -162.103 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1776.670994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.670994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.438225 (E_RNA) where: Base-Base interactions energy: -1239.124 where: short stacking energy: -513.584 Base-Backbone interact. energy: 0.001 local terms energy: -546.315407 where: bonds (distance) C4'-P energy: -98.049 bonds (distance) P-C4' energy: -110.647 flat angles C4'-P-C4' energy: -117.106 flat angles P-C4'-P energy: -76.041 tors. eta vs tors. theta energy: -144.473 Dist. restrs. and SS energy: 8.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1696.956175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.956175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.968703 (E_RNA) where: Base-Base interactions energy: -1186.047 where: short stacking energy: -482.923 Base-Backbone interact. energy: -1.573 local terms energy: -512.349291 where: bonds (distance) C4'-P energy: -84.880 bonds (distance) P-C4' energy: -108.251 flat angles C4'-P-C4' energy: -97.090 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -138.438 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1634.590233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.733328 (E_RNA) where: Base-Base interactions energy: -1105.946 where: short stacking energy: -478.042 Base-Backbone interact. energy: -2.667 local terms energy: -529.119737 where: bonds (distance) C4'-P energy: -95.375 bonds (distance) P-C4' energy: -91.465 flat angles C4'-P-C4' energy: -116.679 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -152.133 Dist. restrs. and SS energy: 3.143 (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: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1518.565200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.565200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.874369 (E_RNA) where: Base-Base interactions energy: -1020.275 where: short stacking energy: -414.073 Base-Backbone interact. energy: -2.682 local terms energy: -501.917466 where: bonds (distance) C4'-P energy: -91.325 bonds (distance) P-C4' energy: -109.787 flat angles C4'-P-C4' energy: -101.982 flat angles P-C4'-P energy: -79.365 tors. eta vs tors. theta energy: -119.459 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2258.452733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.452733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.683795 (E_RNA) where: Base-Base interactions energy: -1577.899 where: short stacking energy: -651.273 Base-Backbone interact. energy: -3.986 local terms energy: -678.798399 where: bonds (distance) C4'-P energy: -120.459 bonds (distance) P-C4' energy: -127.898 flat angles C4'-P-C4' energy: -137.304 flat angles P-C4'-P energy: -88.616 tors. eta vs tors. theta energy: -204.522 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2184.165209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.165209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.873971 (E_RNA) where: Base-Base interactions energy: -1514.617 where: short stacking energy: -635.986 Base-Backbone interact. energy: -0.216 local terms energy: -672.041507 where: bonds (distance) C4'-P energy: -120.092 bonds (distance) P-C4' energy: -114.860 flat angles C4'-P-C4' energy: -134.351 flat angles P-C4'-P energy: -99.511 tors. eta vs tors. theta energy: -203.227 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: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2083.078374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.078374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.662293 (E_RNA) where: Base-Base interactions energy: -1420.321 where: short stacking energy: -616.840 Base-Backbone interact. energy: 1.056 local terms energy: -666.396504 where: bonds (distance) C4'-P energy: -115.191 bonds (distance) P-C4' energy: -112.564 flat angles C4'-P-C4' energy: -140.443 flat angles P-C4'-P energy: -101.596 tors. eta vs tors. theta energy: -196.601 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2071.263383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.263383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.161927 (E_RNA) where: Base-Base interactions energy: -1441.245 where: short stacking energy: -595.314 Base-Backbone interact. energy: -2.682 local terms energy: -630.235006 where: bonds (distance) C4'-P energy: -109.420 bonds (distance) P-C4' energy: -110.431 flat angles C4'-P-C4' energy: -138.477 flat angles P-C4'-P energy: -86.725 tors. eta vs tors. theta energy: -185.183 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1927.063248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.474902 (E_RNA) where: Base-Base interactions energy: -1279.549 where: short stacking energy: -547.471 Base-Backbone interact. energy: -1.437 local terms energy: -650.488655 where: bonds (distance) C4'-P energy: -115.398 bonds (distance) P-C4' energy: -120.600 flat angles C4'-P-C4' energy: -141.343 flat angles P-C4'-P energy: -88.539 tors. eta vs tors. theta energy: -184.608 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: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1885.818018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.818018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.904954 (E_RNA) where: Base-Base interactions energy: -1293.326 where: short stacking energy: -542.221 Base-Backbone interact. energy: 2.811 local terms energy: -599.389325 where: bonds (distance) C4'-P energy: -105.113 bonds (distance) P-C4' energy: -113.287 flat angles C4'-P-C4' energy: -119.199 flat angles P-C4'-P energy: -86.406 tors. eta vs tors. theta energy: -175.384 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: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1692.184688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.184688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.087521 (E_RNA) where: Base-Base interactions energy: -1164.288 where: short stacking energy: -490.369 Base-Backbone interact. energy: -1.400 local terms energy: -529.399257 where: bonds (distance) C4'-P energy: -101.305 bonds (distance) P-C4' energy: -106.510 flat angles C4'-P-C4' energy: -120.807 flat angles P-C4'-P energy: -60.963 tors. eta vs tors. theta energy: -139.814 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: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1663.654424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.654424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.528048 (E_RNA) where: Base-Base interactions energy: -1137.977 where: short stacking energy: -475.174 Base-Backbone interact. energy: 2.572 local terms energy: -530.122929 where: bonds (distance) C4'-P energy: -102.559 bonds (distance) P-C4' energy: -100.664 flat angles C4'-P-C4' energy: -106.170 flat angles P-C4'-P energy: -79.180 tors. eta vs tors. theta energy: -141.551 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1597.777187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.777187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.357430 (E_RNA) where: Base-Base interactions energy: -1098.959 where: short stacking energy: -476.145 Base-Backbone interact. energy: -0.623 local terms energy: -500.774826 where: bonds (distance) C4'-P energy: -90.669 bonds (distance) P-C4' energy: -105.659 flat angles C4'-P-C4' energy: -105.880 flat angles P-C4'-P energy: -57.476 tors. eta vs tors. theta energy: -141.091 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1556.000635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.000635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.012799 (E_RNA) where: Base-Base interactions energy: -1071.976 where: short stacking energy: -456.540 Base-Backbone interact. energy: -3.269 local terms energy: -489.767595 where: bonds (distance) C4'-P energy: -88.792 bonds (distance) P-C4' energy: -87.499 flat angles C4'-P-C4' energy: -124.042 flat angles P-C4'-P energy: -67.686 tors. eta vs tors. theta energy: -121.748 Dist. restrs. and SS energy: 9.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2262.537163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.537163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.524769 (E_RNA) where: Base-Base interactions energy: -1573.266 where: short stacking energy: -650.850 Base-Backbone interact. energy: -1.003 local terms energy: -690.255796 where: bonds (distance) C4'-P energy: -113.196 bonds (distance) P-C4' energy: -126.107 flat angles C4'-P-C4' energy: -146.325 flat angles P-C4'-P energy: -98.972 tors. eta vs tors. theta energy: -205.655 Dist. restrs. and SS energy: 1.988 (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: 222 Temperature: 0.950000 Total energy: -2182.015393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.015393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.928138 (E_RNA) where: Base-Base interactions energy: -1507.167 where: short stacking energy: -605.319 Base-Backbone interact. energy: -1.452 local terms energy: -676.309010 where: bonds (distance) C4'-P energy: -114.942 bonds (distance) P-C4' energy: -123.200 flat angles C4'-P-C4' energy: -136.022 flat angles P-C4'-P energy: -103.088 tors. eta vs tors. theta energy: -199.057 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2091.710652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.710652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.449047 (E_RNA) where: Base-Base interactions energy: -1439.056 where: short stacking energy: -617.301 Base-Backbone interact. energy: -0.275 local terms energy: -657.118491 where: bonds (distance) C4'-P energy: -112.378 bonds (distance) P-C4' energy: -118.350 flat angles C4'-P-C4' energy: -141.971 flat angles P-C4'-P energy: -98.479 tors. eta vs tors. theta energy: -185.941 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2041.300365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.300365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.092711 (E_RNA) where: Base-Base interactions energy: -1434.122 where: short stacking energy: -589.980 Base-Backbone interact. energy: 0.334 local terms energy: -614.304704 where: bonds (distance) C4'-P energy: -100.248 bonds (distance) P-C4' energy: -115.098 flat angles C4'-P-C4' energy: -133.073 flat angles P-C4'-P energy: -81.395 tors. eta vs tors. theta energy: -184.490 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1943.765436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.765436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.392916 (E_RNA) where: Base-Base interactions energy: -1348.995 where: short stacking energy: -556.444 Base-Backbone interact. energy: 0.770 local terms energy: -603.168096 where: bonds (distance) C4'-P energy: -105.527 bonds (distance) P-C4' energy: -106.800 flat angles C4'-P-C4' energy: -131.602 flat angles P-C4'-P energy: -84.394 tors. eta vs tors. theta energy: -174.845 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1838.138469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.138469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.252827 (E_RNA) where: Base-Base interactions energy: -1259.860 where: short stacking energy: -550.970 Base-Backbone interact. energy: 0.792 local terms energy: -582.184987 where: bonds (distance) C4'-P energy: -101.503 bonds (distance) P-C4' energy: -104.433 flat angles C4'-P-C4' energy: -123.637 flat angles P-C4'-P energy: -89.528 tors. eta vs tors. theta energy: -163.083 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: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1709.358618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.358618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.511738 (E_RNA) where: Base-Base interactions energy: -1173.001 where: short stacking energy: -482.597 Base-Backbone interact. energy: -1.864 local terms energy: -537.646885 where: bonds (distance) C4'-P energy: -91.656 bonds (distance) P-C4' energy: -95.951 flat angles C4'-P-C4' energy: -123.859 flat angles P-C4'-P energy: -82.045 tors. eta vs tors. theta energy: -144.136 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1684.686821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.691646 (E_RNA) where: Base-Base interactions energy: -1176.470 where: short stacking energy: -490.932 Base-Backbone interact. energy: -1.695 local terms energy: -518.526182 where: bonds (distance) C4'-P energy: -104.912 bonds (distance) P-C4' energy: -90.651 flat angles C4'-P-C4' energy: -112.975 flat angles P-C4'-P energy: -69.490 tors. eta vs tors. theta energy: -140.498 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1591.344455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.344455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.283443 (E_RNA) where: Base-Base interactions energy: -1067.350 where: short stacking energy: -438.437 Base-Backbone interact. energy: -3.813 local terms energy: -525.121077 where: bonds (distance) C4'-P energy: -111.451 bonds (distance) P-C4' energy: -104.966 flat angles C4'-P-C4' energy: -114.148 flat angles P-C4'-P energy: -58.729 tors. eta vs tors. theta energy: -135.828 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1554.642930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.642930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.679180 (E_RNA) where: Base-Base interactions energy: -1054.398 where: short stacking energy: -434.923 Base-Backbone interact. energy: 0.049 local terms energy: -504.329723 where: bonds (distance) C4'-P energy: -90.405 bonds (distance) P-C4' energy: -98.205 flat angles C4'-P-C4' energy: -104.743 flat angles P-C4'-P energy: -81.489 tors. eta vs tors. theta energy: -129.487 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2250.597489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.597489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.886114 (E_RNA) where: Base-Base interactions energy: -1558.897 where: short stacking energy: -647.969 Base-Backbone interact. energy: -2.872 local terms energy: -692.117445 where: bonds (distance) C4'-P energy: -133.638 bonds (distance) P-C4' energy: -119.707 flat angles C4'-P-C4' energy: -139.021 flat angles P-C4'-P energy: -89.718 tors. eta vs tors. theta energy: -210.034 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2186.772633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.772633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.834840 (E_RNA) where: Base-Base interactions energy: -1491.065 where: short stacking energy: -622.760 Base-Backbone interact. energy: -0.831 local terms energy: -698.938080 where: bonds (distance) C4'-P energy: -126.611 bonds (distance) P-C4' energy: -123.398 flat angles C4'-P-C4' energy: -141.821 flat angles P-C4'-P energy: -98.298 tors. eta vs tors. theta energy: -208.810 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2092.107726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.107726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.236582 (E_RNA) where: Base-Base interactions energy: -1447.235 where: short stacking energy: -603.691 Base-Backbone interact. energy: -0.095 local terms energy: -646.906416 where: bonds (distance) C4'-P energy: -110.028 bonds (distance) P-C4' energy: -111.967 flat angles C4'-P-C4' energy: -136.783 flat angles P-C4'-P energy: -103.221 tors. eta vs tors. theta energy: -184.907 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2069.548354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.548354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.699738 (E_RNA) where: Base-Base interactions energy: -1431.378 where: short stacking energy: -594.637 Base-Backbone interact. energy: -1.204 local terms energy: -644.116922 where: bonds (distance) C4'-P energy: -115.940 bonds (distance) P-C4' energy: -120.124 flat angles C4'-P-C4' energy: -132.135 flat angles P-C4'-P energy: -91.281 tors. eta vs tors. theta energy: -184.636 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1974.130193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.130193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.863536 (E_RNA) where: Base-Base interactions energy: -1366.218 where: short stacking energy: -576.729 Base-Backbone interact. energy: -0.410 local terms energy: -611.234980 where: bonds (distance) C4'-P energy: -98.062 bonds (distance) P-C4' energy: -112.984 flat angles C4'-P-C4' energy: -136.781 flat angles P-C4'-P energy: -86.281 tors. eta vs tors. theta energy: -177.128 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1853.552679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.552679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.539555 (E_RNA) where: Base-Base interactions energy: -1278.680 where: short stacking energy: -531.887 Base-Backbone interact. energy: 1.312 local terms energy: -578.171204 where: bonds (distance) C4'-P energy: -98.748 bonds (distance) P-C4' energy: -102.416 flat angles C4'-P-C4' energy: -118.839 flat angles P-C4'-P energy: -98.449 tors. eta vs tors. theta energy: -159.719 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1722.908978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.908978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.370335 (E_RNA) where: Base-Base interactions energy: -1177.676 where: short stacking energy: -497.435 Base-Backbone interact. energy: -3.567 local terms energy: -545.127533 where: bonds (distance) C4'-P energy: -101.253 bonds (distance) P-C4' energy: -97.510 flat angles C4'-P-C4' energy: -121.714 flat angles P-C4'-P energy: -70.624 tors. eta vs tors. theta energy: -154.027 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1713.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.748217 (E_RNA) where: Base-Base interactions energy: -1192.422 where: short stacking energy: -480.074 Base-Backbone interact. energy: -1.183 local terms energy: -525.143746 where: bonds (distance) C4'-P energy: -81.749 bonds (distance) P-C4' energy: -105.413 flat angles C4'-P-C4' energy: -117.443 flat angles P-C4'-P energy: -80.027 tors. eta vs tors. theta energy: -140.512 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1548.053477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.053477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.713993 (E_RNA) where: Base-Base interactions energy: -1091.416 where: short stacking energy: -463.414 Base-Backbone interact. energy: -0.596 local terms energy: -466.702867 where: bonds (distance) C4'-P energy: -94.887 bonds (distance) P-C4' energy: -74.337 flat angles C4'-P-C4' energy: -90.378 flat angles P-C4'-P energy: -77.894 tors. eta vs tors. theta energy: -129.208 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1553.208983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.208983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.051489 (E_RNA) where: Base-Base interactions energy: -1066.984 where: short stacking energy: -440.457 Base-Backbone interact. energy: -2.685 local terms energy: -491.381894 where: bonds (distance) C4'-P energy: -94.955 bonds (distance) P-C4' energy: -89.845 flat angles C4'-P-C4' energy: -120.983 flat angles P-C4'-P energy: -61.794 tors. eta vs tors. theta energy: -123.806 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2276.801367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.801367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.499387 (E_RNA) where: Base-Base interactions energy: -1565.036 where: short stacking energy: -640.332 Base-Backbone interact. energy: -3.179 local terms energy: -712.283757 where: bonds (distance) C4'-P energy: -118.392 bonds (distance) P-C4' energy: -139.477 flat angles C4'-P-C4' energy: -151.038 flat angles P-C4'-P energy: -95.506 tors. eta vs tors. theta energy: -207.871 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2189.995953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.995953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.346899 (E_RNA) where: Base-Base interactions energy: -1481.519 where: short stacking energy: -624.907 Base-Backbone interact. energy: -4.688 local terms energy: -706.139505 where: bonds (distance) C4'-P energy: -127.798 bonds (distance) P-C4' energy: -138.554 flat angles C4'-P-C4' energy: -137.836 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -207.921 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2106.977780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.977780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.035211 (E_RNA) where: Base-Base interactions energy: -1465.343 where: short stacking energy: -594.132 Base-Backbone interact. energy: 0.038 local terms energy: -643.730651 where: bonds (distance) C4'-P energy: -117.940 bonds (distance) P-C4' energy: -123.188 flat angles C4'-P-C4' energy: -122.614 flat angles P-C4'-P energy: -88.063 tors. eta vs tors. theta energy: -191.926 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: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2051.616534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.616534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.559162 (E_RNA) where: Base-Base interactions energy: -1426.332 where: short stacking energy: -579.590 Base-Backbone interact. energy: -0.854 local terms energy: -629.372673 where: bonds (distance) C4'-P energy: -108.821 bonds (distance) P-C4' energy: -116.555 flat angles C4'-P-C4' energy: -136.395 flat angles P-C4'-P energy: -81.867 tors. eta vs tors. theta energy: -185.735 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1958.265951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.265951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.708887 (E_RNA) where: Base-Base interactions energy: -1347.790 where: short stacking energy: -556.126 Base-Backbone interact. energy: -3.920 local terms energy: -608.999780 where: bonds (distance) C4'-P energy: -108.692 bonds (distance) P-C4' energy: -115.111 flat angles C4'-P-C4' energy: -121.212 flat angles P-C4'-P energy: -90.687 tors. eta vs tors. theta energy: -173.298 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1801.662623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.662623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.189745 (E_RNA) where: Base-Base interactions energy: -1228.735 where: short stacking energy: -507.150 Base-Backbone interact. energy: -2.486 local terms energy: -573.968901 where: bonds (distance) C4'-P energy: -106.519 bonds (distance) P-C4' energy: -101.696 flat angles C4'-P-C4' energy: -120.649 flat angles P-C4'-P energy: -91.191 tors. eta vs tors. theta energy: -153.914 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1722.758753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.758753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.708329 (E_RNA) where: Base-Base interactions energy: -1162.961 where: short stacking energy: -520.875 Base-Backbone interact. energy: -2.714 local terms energy: -559.033348 where: bonds (distance) C4'-P energy: -114.221 bonds (distance) P-C4' energy: -90.532 flat angles C4'-P-C4' energy: -125.731 flat angles P-C4'-P energy: -82.906 tors. eta vs tors. theta energy: -145.642 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: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1670.025821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.025821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.897434 (E_RNA) where: Base-Base interactions energy: -1115.879 where: short stacking energy: -466.214 Base-Backbone interact. energy: -0.946 local terms energy: -558.073112 where: bonds (distance) C4'-P energy: -106.021 bonds (distance) P-C4' energy: -112.163 flat angles C4'-P-C4' energy: -124.845 flat angles P-C4'-P energy: -80.119 tors. eta vs tors. theta energy: -134.925 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1619.039911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.039911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.182144 (E_RNA) where: Base-Base interactions energy: -1104.053 where: short stacking energy: -459.432 Base-Backbone interact. energy: 2.083 local terms energy: -520.212894 where: bonds (distance) C4'-P energy: -97.381 bonds (distance) P-C4' energy: -101.760 flat angles C4'-P-C4' energy: -115.357 flat angles P-C4'-P energy: -67.407 tors. eta vs tors. theta energy: -138.308 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1563.790124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.790124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.294740 (E_RNA) where: Base-Base interactions energy: -1067.709 where: short stacking energy: -425.562 Base-Backbone interact. energy: 1.743 local terms energy: -504.328348 where: bonds (distance) C4'-P energy: -106.160 bonds (distance) P-C4' energy: -93.335 flat angles C4'-P-C4' energy: -99.316 flat angles P-C4'-P energy: -67.917 tors. eta vs tors. theta energy: -137.601 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2280.317330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.317330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.929346 (E_RNA) where: Base-Base interactions energy: -1577.882 where: short stacking energy: -660.437 Base-Backbone interact. energy: -3.943 local terms energy: -701.103960 where: bonds (distance) C4'-P energy: -126.219 bonds (distance) P-C4' energy: -126.232 flat angles C4'-P-C4' energy: -141.486 flat angles P-C4'-P energy: -101.004 tors. eta vs tors. theta energy: -206.163 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2191.915595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.915595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.626429 (E_RNA) where: Base-Base interactions energy: -1511.237 where: short stacking energy: -639.472 Base-Backbone interact. energy: -2.161 local terms energy: -681.228409 where: bonds (distance) C4'-P energy: -115.698 bonds (distance) P-C4' energy: -123.133 flat angles C4'-P-C4' energy: -141.686 flat angles P-C4'-P energy: -94.872 tors. eta vs tors. theta energy: -205.839 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2124.919490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.919490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.504291 (E_RNA) where: Base-Base interactions energy: -1459.526 where: short stacking energy: -586.095 Base-Backbone interact. energy: -2.797 local terms energy: -666.181337 where: bonds (distance) C4'-P energy: -125.986 bonds (distance) P-C4' energy: -115.710 flat angles C4'-P-C4' energy: -128.278 flat angles P-C4'-P energy: -97.395 tors. eta vs tors. theta energy: -198.812 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2053.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.106374 (E_RNA) where: Base-Base interactions energy: -1419.955 where: short stacking energy: -557.883 Base-Backbone interact. energy: 0.914 local terms energy: -638.065630 where: bonds (distance) C4'-P energy: -119.382 bonds (distance) P-C4' energy: -127.390 flat angles C4'-P-C4' energy: -115.079 flat angles P-C4'-P energy: -88.763 tors. eta vs tors. theta energy: -187.451 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1967.788244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.788244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.535985 (E_RNA) where: Base-Base interactions energy: -1366.762 where: short stacking energy: -568.641 Base-Backbone interact. energy: -1.605 local terms energy: -602.168743 where: bonds (distance) C4'-P energy: -110.755 bonds (distance) P-C4' energy: -107.043 flat angles C4'-P-C4' energy: -125.525 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -178.004 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1848.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.759093 (E_RNA) where: Base-Base interactions energy: -1292.268 where: short stacking energy: -514.456 Base-Backbone interact. energy: -1.408 local terms energy: -557.083056 where: bonds (distance) C4'-P energy: -105.216 bonds (distance) P-C4' energy: -99.753 flat angles C4'-P-C4' energy: -123.640 flat angles P-C4'-P energy: -77.444 tors. eta vs tors. theta energy: -151.031 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1793.419726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.419726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.007462 (E_RNA) where: Base-Base interactions energy: -1254.544 where: short stacking energy: -525.357 Base-Backbone interact. energy: 0.154 local terms energy: -541.616732 where: bonds (distance) C4'-P energy: -95.011 bonds (distance) P-C4' energy: -92.966 flat angles C4'-P-C4' energy: -102.181 flat angles P-C4'-P energy: -87.029 tors. eta vs tors. theta energy: -164.430 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1725.284612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.284612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.368038 (E_RNA) where: Base-Base interactions energy: -1197.587 where: short stacking energy: -490.625 Base-Backbone interact. energy: -1.229 local terms energy: -529.551825 where: bonds (distance) C4'-P energy: -104.519 bonds (distance) P-C4' energy: -105.165 flat angles C4'-P-C4' energy: -116.822 flat angles P-C4'-P energy: -65.826 tors. eta vs tors. theta energy: -137.220 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1569.882788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.882788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.961725 (E_RNA) where: Base-Base interactions energy: -1074.567 where: short stacking energy: -451.119 Base-Backbone interact. energy: 1.534 local terms energy: -503.928721 where: bonds (distance) C4'-P energy: -84.269 bonds (distance) P-C4' energy: -106.151 flat angles C4'-P-C4' energy: -108.648 flat angles P-C4'-P energy: -78.138 tors. eta vs tors. theta energy: -126.723 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1557.296117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.296117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.953295 (E_RNA) where: Base-Base interactions energy: -1086.238 where: short stacking energy: -447.807 Base-Backbone interact. energy: 2.185 local terms energy: -477.899925 where: bonds (distance) C4'-P energy: -101.009 bonds (distance) P-C4' energy: -87.679 flat angles C4'-P-C4' energy: -102.565 flat angles P-C4'-P energy: -56.087 tors. eta vs tors. theta energy: -130.561 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2283.319052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.319052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.599974 (E_RNA) where: Base-Base interactions energy: -1588.503 where: short stacking energy: -655.022 Base-Backbone interact. energy: -3.212 local terms energy: -692.885749 where: bonds (distance) C4'-P energy: -114.695 bonds (distance) P-C4' energy: -127.144 flat angles C4'-P-C4' energy: -146.410 flat angles P-C4'-P energy: -94.659 tors. eta vs tors. theta energy: -209.977 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2196.518674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.518674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.479897 (E_RNA) where: Base-Base interactions energy: -1517.358 where: short stacking energy: -637.407 Base-Backbone interact. energy: -3.607 local terms energy: -678.514866 where: bonds (distance) C4'-P energy: -113.252 bonds (distance) P-C4' energy: -130.568 flat angles C4'-P-C4' energy: -139.563 flat angles P-C4'-P energy: -91.631 tors. eta vs tors. theta energy: -203.502 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2084.376048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.376048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.438020 (E_RNA) where: Base-Base interactions energy: -1428.641 where: short stacking energy: -612.566 Base-Backbone interact. energy: -0.871 local terms energy: -657.925992 where: bonds (distance) C4'-P energy: -119.556 bonds (distance) P-C4' energy: -119.405 flat angles C4'-P-C4' energy: -136.686 flat angles P-C4'-P energy: -89.667 tors. eta vs tors. theta energy: -192.612 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: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2057.638924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.638924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.871859 (E_RNA) where: Base-Base interactions energy: -1432.216 where: short stacking energy: -575.810 Base-Backbone interact. energy: -4.294 local terms energy: -627.361244 where: bonds (distance) C4'-P energy: -128.815 bonds (distance) P-C4' energy: -104.226 flat angles C4'-P-C4' energy: -123.329 flat angles P-C4'-P energy: -88.653 tors. eta vs tors. theta energy: -182.338 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1967.270053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.270053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.612515 (E_RNA) where: Base-Base interactions energy: -1358.763 where: short stacking energy: -556.585 Base-Backbone interact. energy: -1.008 local terms energy: -609.841224 where: bonds (distance) C4'-P energy: -107.743 bonds (distance) P-C4' energy: -132.205 flat angles C4'-P-C4' energy: -113.632 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -179.277 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1840.883595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.883595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.989245 (E_RNA) where: Base-Base interactions energy: -1254.186 where: short stacking energy: -516.430 Base-Backbone interact. energy: 0.387 local terms energy: -589.189829 where: bonds (distance) C4'-P energy: -106.819 bonds (distance) P-C4' energy: -115.882 flat angles C4'-P-C4' energy: -135.305 flat angles P-C4'-P energy: -72.226 tors. eta vs tors. theta energy: -158.957 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: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1751.732974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.732974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.423477 (E_RNA) where: Base-Base interactions energy: -1203.023 where: short stacking energy: -500.001 Base-Backbone interact. energy: -2.576 local terms energy: -548.825070 where: bonds (distance) C4'-P energy: -95.314 bonds (distance) P-C4' energy: -110.695 flat angles C4'-P-C4' energy: -118.688 flat angles P-C4'-P energy: -73.153 tors. eta vs tors. theta energy: -150.975 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1702.154803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.154803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.306365 (E_RNA) where: Base-Base interactions energy: -1172.136 where: short stacking energy: -478.474 Base-Backbone interact. energy: 0.822 local terms energy: -532.992533 where: bonds (distance) C4'-P energy: -92.711 bonds (distance) P-C4' energy: -102.931 flat angles C4'-P-C4' energy: -100.063 flat angles P-C4'-P energy: -82.858 tors. eta vs tors. theta energy: -154.429 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: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1592.179514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.179514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.130816 (E_RNA) where: Base-Base interactions energy: -1081.471 where: short stacking energy: -436.829 Base-Backbone interact. energy: -1.568 local terms energy: -515.091729 where: bonds (distance) C4'-P energy: -93.660 bonds (distance) P-C4' energy: -103.581 flat angles C4'-P-C4' energy: -113.451 flat angles P-C4'-P energy: -75.719 tors. eta vs tors. theta energy: -128.681 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1492.256642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.256642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.627713 (E_RNA) where: Base-Base interactions energy: -1037.520 where: short stacking energy: -399.705 Base-Backbone interact. energy: -0.384 local terms energy: -465.722763 where: bonds (distance) C4'-P energy: -96.596 bonds (distance) P-C4' energy: -110.891 flat angles C4'-P-C4' energy: -92.490 flat angles P-C4'-P energy: -68.611 tors. eta vs tors. theta energy: -97.135 Dist. restrs. and SS energy: 11.371 (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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2283.248837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.248837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.471461 (E_RNA) where: Base-Base interactions energy: -1588.250 where: short stacking energy: -659.033 Base-Backbone interact. energy: -3.315 local terms energy: -692.906532 where: bonds (distance) C4'-P energy: -127.034 bonds (distance) P-C4' energy: -117.896 flat angles C4'-P-C4' energy: -146.259 flat angles P-C4'-P energy: -93.009 tors. eta vs tors. theta energy: -208.708 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2178.445285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.445285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.878107 (E_RNA) where: Base-Base interactions energy: -1504.015 where: short stacking energy: -636.301 Base-Backbone interact. energy: -1.556 local terms energy: -675.307466 where: bonds (distance) C4'-P energy: -121.884 bonds (distance) P-C4' energy: -114.464 flat angles C4'-P-C4' energy: -143.742 flat angles P-C4'-P energy: -95.205 tors. eta vs tors. theta energy: -200.012 Dist. restrs. and SS energy: 2.433 (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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2098.704686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.704686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.253320 (E_RNA) where: Base-Base interactions energy: -1445.670 where: short stacking energy: -617.357 Base-Backbone interact. energy: 1.345 local terms energy: -656.928734 where: bonds (distance) C4'-P energy: -117.162 bonds (distance) P-C4' energy: -119.635 flat angles C4'-P-C4' energy: -133.672 flat angles P-C4'-P energy: -90.036 tors. eta vs tors. theta energy: -196.424 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: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2093.205173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.205173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.888063 (E_RNA) where: Base-Base interactions energy: -1470.431 where: short stacking energy: -605.576 Base-Backbone interact. energy: 4.573 local terms energy: -631.030785 where: bonds (distance) C4'-P energy: -114.562 bonds (distance) P-C4' energy: -116.686 flat angles C4'-P-C4' energy: -134.236 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -185.936 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1938.843542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.843542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.646217 (E_RNA) where: Base-Base interactions energy: -1308.964 where: short stacking energy: -556.511 Base-Backbone interact. energy: -3.484 local terms energy: -628.197853 where: bonds (distance) C4'-P energy: -110.109 bonds (distance) P-C4' energy: -128.652 flat angles C4'-P-C4' energy: -134.193 flat angles P-C4'-P energy: -80.939 tors. eta vs tors. theta energy: -174.305 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1837.315027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.315027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.238738 (E_RNA) where: Base-Base interactions energy: -1224.544 where: short stacking energy: -501.288 Base-Backbone interact. energy: -2.174 local terms energy: -613.520942 where: bonds (distance) C4'-P energy: -107.031 bonds (distance) P-C4' energy: -121.886 flat angles C4'-P-C4' energy: -141.563 flat angles P-C4'-P energy: -74.076 tors. eta vs tors. theta energy: -168.965 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1699.863821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.863821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.405734 (E_RNA) where: Base-Base interactions energy: -1159.108 where: short stacking energy: -507.332 Base-Backbone interact. energy: -0.083 local terms energy: -542.215413 where: bonds (distance) C4'-P energy: -99.235 bonds (distance) P-C4' energy: -98.820 flat angles C4'-P-C4' energy: -126.925 flat angles P-C4'-P energy: -76.570 tors. eta vs tors. theta energy: -140.665 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: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1649.604997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.604997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.530840 (E_RNA) where: Base-Base interactions energy: -1099.371 where: short stacking energy: -459.476 Base-Backbone interact. energy: -2.115 local terms energy: -551.044726 where: bonds (distance) C4'-P energy: -97.782 bonds (distance) P-C4' energy: -113.651 flat angles C4'-P-C4' energy: -115.904 flat angles P-C4'-P energy: -77.530 tors. eta vs tors. theta energy: -146.179 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1538.633055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.633055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.983068 (E_RNA) where: Base-Base interactions energy: -1049.952 where: short stacking energy: -434.038 Base-Backbone interact. energy: 0.854 local terms energy: -497.885396 where: bonds (distance) C4'-P energy: -96.339 bonds (distance) P-C4' energy: -100.553 flat angles C4'-P-C4' energy: -110.386 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -140.263 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1485.075250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.075250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.896121 (E_RNA) where: Base-Base interactions energy: -1010.282 where: short stacking energy: -432.911 Base-Backbone interact. energy: -0.531 local terms energy: -478.083177 where: bonds (distance) C4'-P energy: -94.803 bonds (distance) P-C4' energy: -98.779 flat angles C4'-P-C4' energy: -94.299 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -128.264 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2285.497577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.497577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.997941 (E_RNA) where: Base-Base interactions energy: -1589.262 where: short stacking energy: -664.795 Base-Backbone interact. energy: -2.932 local terms energy: -695.804366 where: bonds (distance) C4'-P energy: -130.424 bonds (distance) P-C4' energy: -126.048 flat angles C4'-P-C4' energy: -140.099 flat angles P-C4'-P energy: -94.270 tors. eta vs tors. theta energy: -204.964 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: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2170.051686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.051686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.493738 (E_RNA) where: Base-Base interactions energy: -1506.539 where: short stacking energy: -628.084 Base-Backbone interact. energy: -3.135 local terms energy: -662.819140 where: bonds (distance) C4'-P energy: -113.822 bonds (distance) P-C4' energy: -115.304 flat angles C4'-P-C4' energy: -137.935 flat angles P-C4'-P energy: -97.671 tors. eta vs tors. theta energy: -198.087 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: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2112.490688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.490688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.491503 (E_RNA) where: Base-Base interactions energy: -1457.950 where: short stacking energy: -586.569 Base-Backbone interact. energy: 0.860 local terms energy: -659.400515 where: bonds (distance) C4'-P energy: -134.017 bonds (distance) P-C4' energy: -113.692 flat angles C4'-P-C4' energy: -130.517 flat angles P-C4'-P energy: -98.405 tors. eta vs tors. theta energy: -182.769 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2054.448439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.448439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.213216 (E_RNA) where: Base-Base interactions energy: -1443.161 where: short stacking energy: -574.150 Base-Backbone interact. energy: -0.885 local terms energy: -613.166787 where: bonds (distance) C4'-P energy: -102.876 bonds (distance) P-C4' energy: -100.139 flat angles C4'-P-C4' energy: -125.037 flat angles P-C4'-P energy: -99.285 tors. eta vs tors. theta energy: -185.829 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1947.545267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.545267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.334547 (E_RNA) where: Base-Base interactions energy: -1356.430 where: short stacking energy: -558.112 Base-Backbone interact. energy: -1.733 local terms energy: -593.172104 where: bonds (distance) C4'-P energy: -108.192 bonds (distance) P-C4' energy: -106.031 flat angles C4'-P-C4' energy: -130.767 flat angles P-C4'-P energy: -70.582 tors. eta vs tors. theta energy: -177.599 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1823.898991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.898991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.614757 (E_RNA) where: Base-Base interactions energy: -1246.775 where: short stacking energy: -512.400 Base-Backbone interact. energy: -3.406 local terms energy: -576.434181 where: bonds (distance) C4'-P energy: -106.758 bonds (distance) P-C4' energy: -107.233 flat angles C4'-P-C4' energy: -120.640 flat angles P-C4'-P energy: -74.435 tors. eta vs tors. theta energy: -167.369 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: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1742.869178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.869178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.059701 (E_RNA) where: Base-Base interactions energy: -1198.716 where: short stacking energy: -507.499 Base-Backbone interact. energy: 3.295 local terms energy: -551.639062 where: bonds (distance) C4'-P energy: -92.162 bonds (distance) P-C4' energy: -106.480 flat angles C4'-P-C4' energy: -118.999 flat angles P-C4'-P energy: -77.933 tors. eta vs tors. theta energy: -156.066 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1716.424680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.424680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.525919 (E_RNA) where: Base-Base interactions energy: -1162.475 where: short stacking energy: -489.735 Base-Backbone interact. energy: -2.378 local terms energy: -554.673253 where: bonds (distance) C4'-P energy: -93.929 bonds (distance) P-C4' energy: -109.811 flat angles C4'-P-C4' energy: -135.427 flat angles P-C4'-P energy: -71.688 tors. eta vs tors. theta energy: -143.818 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1556.221053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.221053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.898166 (E_RNA) where: Base-Base interactions energy: -1072.230 where: short stacking energy: -440.619 Base-Backbone interact. energy: 1.194 local terms energy: -494.861290 where: bonds (distance) C4'-P energy: -90.590 bonds (distance) P-C4' energy: -115.524 flat angles C4'-P-C4' energy: -105.499 flat angles P-C4'-P energy: -63.861 tors. eta vs tors. theta energy: -119.387 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1568.109364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.109364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.194261 (E_RNA) where: Base-Base interactions energy: -1061.843 where: short stacking energy: -434.529 Base-Backbone interact. energy: 1.345 local terms energy: -511.695777 where: bonds (distance) C4'-P energy: -95.972 bonds (distance) P-C4' energy: -105.338 flat angles C4'-P-C4' energy: -103.329 flat angles P-C4'-P energy: -74.686 tors. eta vs tors. theta energy: -132.370 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2286.377023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.377023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.378386 (E_RNA) where: Base-Base interactions energy: -1573.138 where: short stacking energy: -653.867 Base-Backbone interact. energy: -3.775 local terms energy: -711.465378 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -116.431 flat angles C4'-P-C4' energy: -143.367 flat angles P-C4'-P energy: -109.920 tors. eta vs tors. theta energy: -209.436 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2176.502873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.502873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.713816 (E_RNA) where: Base-Base interactions energy: -1505.729 where: short stacking energy: -614.818 Base-Backbone interact. energy: 2.223 local terms energy: -675.207289 where: bonds (distance) C4'-P energy: -122.110 bonds (distance) P-C4' energy: -113.357 flat angles C4'-P-C4' energy: -144.976 flat angles P-C4'-P energy: -100.251 tors. eta vs tors. theta energy: -194.514 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2135.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.905798 (E_RNA) where: Base-Base interactions energy: -1489.663 where: short stacking energy: -610.279 Base-Backbone interact. energy: -1.186 local terms energy: -648.056989 where: bonds (distance) C4'-P energy: -110.057 bonds (distance) P-C4' energy: -124.482 flat angles C4'-P-C4' energy: -125.310 flat angles P-C4'-P energy: -90.628 tors. eta vs tors. theta energy: -197.580 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: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2027.965978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.965978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.785968 (E_RNA) where: Base-Base interactions energy: -1396.366 where: short stacking energy: -586.984 Base-Backbone interact. energy: -0.948 local terms energy: -633.472232 where: bonds (distance) C4'-P energy: -123.815 bonds (distance) P-C4' energy: -111.680 flat angles C4'-P-C4' energy: -125.687 flat angles P-C4'-P energy: -90.161 tors. eta vs tors. theta energy: -182.130 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2028.274175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.274175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.834553 (E_RNA) where: Base-Base interactions energy: -1409.085 where: short stacking energy: -606.088 Base-Backbone interact. energy: -1.842 local terms energy: -620.907511 where: bonds (distance) C4'-P energy: -101.175 bonds (distance) P-C4' energy: -111.130 flat angles C4'-P-C4' energy: -125.666 flat angles P-C4'-P energy: -101.766 tors. eta vs tors. theta energy: -181.170 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1862.554353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.554353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.192287 (E_RNA) where: Base-Base interactions energy: -1257.452 where: short stacking energy: -520.217 Base-Backbone interact. energy: 2.379 local terms energy: -609.120009 where: bonds (distance) C4'-P energy: -115.743 bonds (distance) P-C4' energy: -114.225 flat angles C4'-P-C4' energy: -124.420 flat angles P-C4'-P energy: -78.078 tors. eta vs tors. theta energy: -176.654 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1722.457216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.457216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.895133 (E_RNA) where: Base-Base interactions energy: -1156.347 where: short stacking energy: -466.222 Base-Backbone interact. energy: -2.852 local terms energy: -566.696623 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -111.549 flat angles C4'-P-C4' energy: -116.156 flat angles P-C4'-P energy: -78.498 tors. eta vs tors. theta energy: -144.202 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: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1656.718103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.718103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.197861 (E_RNA) where: Base-Base interactions energy: -1156.756 where: short stacking energy: -473.003 Base-Backbone interact. energy: 4.225 local terms energy: -507.667423 where: bonds (distance) C4'-P energy: -95.161 bonds (distance) P-C4' energy: -84.810 flat angles C4'-P-C4' energy: -113.126 flat angles P-C4'-P energy: -82.203 tors. eta vs tors. theta energy: -132.368 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: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1606.345299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.345299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.738683 (E_RNA) where: Base-Base interactions energy: -1079.530 where: short stacking energy: -452.302 Base-Backbone interact. energy: 4.489 local terms energy: -533.697886 where: bonds (distance) C4'-P energy: -116.312 bonds (distance) P-C4' energy: -97.467 flat angles C4'-P-C4' energy: -111.534 flat angles P-C4'-P energy: -68.610 tors. eta vs tors. theta energy: -139.775 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: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1507.426725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.426725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.633020 (E_RNA) where: Base-Base interactions energy: -1046.925 where: short stacking energy: -432.310 Base-Backbone interact. energy: 7.507 local terms energy: -473.215629 where: bonds (distance) C4'-P energy: -77.363 bonds (distance) P-C4' energy: -95.905 flat angles C4'-P-C4' energy: -118.826 flat angles P-C4'-P energy: -73.914 tors. eta vs tors. theta energy: -107.207 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2291.460402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.460402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.037283 (E_RNA) where: Base-Base interactions energy: -1603.711 where: short stacking energy: -666.963 Base-Backbone interact. energy: -2.587 local terms energy: -687.739157 where: bonds (distance) C4'-P energy: -108.478 bonds (distance) P-C4' energy: -124.942 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -97.785 tors. eta vs tors. theta energy: -212.705 Dist. restrs. and SS energy: 2.577 (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: 230 Temperature: 0.950000 Total energy: -2172.536197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.536197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.411392 (E_RNA) where: Base-Base interactions energy: -1517.176 where: short stacking energy: -607.636 Base-Backbone interact. energy: -1.597 local terms energy: -657.637584 where: bonds (distance) C4'-P energy: -127.062 bonds (distance) P-C4' energy: -104.811 flat angles C4'-P-C4' energy: -143.591 flat angles P-C4'-P energy: -95.169 tors. eta vs tors. theta energy: -187.005 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: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2147.185558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.185558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.977776 (E_RNA) where: Base-Base interactions energy: -1473.648 where: short stacking energy: -615.302 Base-Backbone interact. energy: 1.807 local terms energy: -678.136843 where: bonds (distance) C4'-P energy: -117.544 bonds (distance) P-C4' energy: -124.045 flat angles C4'-P-C4' energy: -141.123 flat angles P-C4'-P energy: -102.312 tors. eta vs tors. theta energy: -193.112 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: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2005.341235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.341235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.498881 (E_RNA) where: Base-Base interactions energy: -1383.597 where: short stacking energy: -565.394 Base-Backbone interact. energy: 3.620 local terms energy: -627.521590 where: bonds (distance) C4'-P energy: -103.840 bonds (distance) P-C4' energy: -116.252 flat angles C4'-P-C4' energy: -142.118 flat angles P-C4'-P energy: -92.121 tors. eta vs tors. theta energy: -173.190 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: 5, replica: 3 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2030.962083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.409996 (E_RNA) where: Base-Base interactions energy: -1402.568 where: short stacking energy: -579.151 Base-Backbone interact. energy: -1.539 local terms energy: -629.303243 where: bonds (distance) C4'-P energy: -96.026 bonds (distance) P-C4' energy: -108.879 flat angles C4'-P-C4' energy: -136.786 flat angles P-C4'-P energy: -89.825 tors. eta vs tors. theta energy: -197.786 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1858.021226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.021226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.298458 (E_RNA) where: Base-Base interactions energy: -1270.962 where: short stacking energy: -522.686 Base-Backbone interact. energy: -1.215 local terms energy: -590.121684 where: bonds (distance) C4'-P energy: -107.229 bonds (distance) P-C4' energy: -110.581 flat angles C4'-P-C4' energy: -123.169 flat angles P-C4'-P energy: -83.964 tors. eta vs tors. theta energy: -165.179 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: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1717.610477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.610477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.742829 (E_RNA) where: Base-Base interactions energy: -1169.973 where: short stacking energy: -478.570 Base-Backbone interact. energy: -4.708 local terms energy: -547.061632 where: bonds (distance) C4'-P energy: -118.715 bonds (distance) P-C4' energy: -105.713 flat angles C4'-P-C4' energy: -116.669 flat angles P-C4'-P energy: -71.020 tors. eta vs tors. theta energy: -134.945 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: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1700.121310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.121310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.931583 (E_RNA) where: Base-Base interactions energy: -1159.034 where: short stacking energy: -481.947 Base-Backbone interact. energy: -1.067 local terms energy: -544.831451 where: bonds (distance) C4'-P energy: -93.832 bonds (distance) P-C4' energy: -93.940 flat angles C4'-P-C4' energy: -128.286 flat angles P-C4'-P energy: -82.290 tors. eta vs tors. theta energy: -146.483 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1548.071327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.071327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.115508 (E_RNA) where: Base-Base interactions energy: -1045.431 where: short stacking energy: -439.079 Base-Backbone interact. energy: -2.997 local terms energy: -501.687262 where: bonds (distance) C4'-P energy: -86.948 bonds (distance) P-C4' energy: -102.186 flat angles C4'-P-C4' energy: -124.757 flat angles P-C4'-P energy: -66.222 tors. eta vs tors. theta energy: -121.574 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1464.414692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.414692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.914434 (E_RNA) where: Base-Base interactions energy: -1008.944 where: short stacking energy: -417.436 Base-Backbone interact. energy: -1.460 local terms energy: -458.510441 where: bonds (distance) C4'-P energy: -84.235 bonds (distance) P-C4' energy: -92.762 flat angles C4'-P-C4' energy: -93.815 flat angles P-C4'-P energy: -67.218 tors. eta vs tors. theta energy: -120.480 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2294.770035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.770035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.040980 (E_RNA) where: Base-Base interactions energy: -1598.992 where: short stacking energy: -664.072 Base-Backbone interact. energy: -3.315 local terms energy: -694.734741 where: bonds (distance) C4'-P energy: -109.937 bonds (distance) P-C4' energy: -132.096 flat angles C4'-P-C4' energy: -141.240 flat angles P-C4'-P energy: -95.812 tors. eta vs tors. theta energy: -215.649 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2160.531823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.531823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.756191 (E_RNA) where: Base-Base interactions energy: -1491.859 where: short stacking energy: -622.843 Base-Backbone interact. energy: 1.858 local terms energy: -674.754958 where: bonds (distance) C4'-P energy: -124.186 bonds (distance) P-C4' energy: -127.097 flat angles C4'-P-C4' energy: -136.375 flat angles P-C4'-P energy: -88.162 tors. eta vs tors. theta energy: -198.935 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: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2138.366153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.366153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.269594 (E_RNA) where: Base-Base interactions energy: -1469.929 where: short stacking energy: -641.575 Base-Backbone interact. energy: 1.107 local terms energy: -671.447386 where: bonds (distance) C4'-P energy: -113.255 bonds (distance) P-C4' energy: -134.251 flat angles C4'-P-C4' energy: -136.949 flat angles P-C4'-P energy: -88.782 tors. eta vs tors. theta energy: -198.211 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: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2058.343158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.343158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.721892 (E_RNA) where: Base-Base interactions energy: -1424.177 where: short stacking energy: -609.126 Base-Backbone interact. energy: -3.231 local terms energy: -634.313264 where: bonds (distance) C4'-P energy: -110.321 bonds (distance) P-C4' energy: -118.447 flat angles C4'-P-C4' energy: -125.780 flat angles P-C4'-P energy: -86.170 tors. eta vs tors. theta energy: -193.595 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2017.454868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.454868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.954445 (E_RNA) where: Base-Base interactions energy: -1393.359 where: short stacking energy: -589.568 Base-Backbone interact. energy: 0.433 local terms energy: -628.028435 where: bonds (distance) C4'-P energy: -114.039 bonds (distance) P-C4' energy: -112.058 flat angles C4'-P-C4' energy: -122.981 flat angles P-C4'-P energy: -94.318 tors. eta vs tors. theta energy: -184.632 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1736.651873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.651873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.627965 (E_RNA) where: Base-Base interactions energy: -1193.310 where: short stacking energy: -496.358 Base-Backbone interact. energy: -2.967 local terms energy: -544.350964 where: bonds (distance) C4'-P energy: -111.650 bonds (distance) P-C4' energy: -89.044 flat angles C4'-P-C4' energy: -119.591 flat angles P-C4'-P energy: -75.817 tors. eta vs tors. theta energy: -148.249 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1781.693510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.693510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.089464 (E_RNA) where: Base-Base interactions energy: -1232.283 where: short stacking energy: -530.239 Base-Backbone interact. energy: 0.998 local terms energy: -552.804578 where: bonds (distance) C4'-P energy: -97.836 bonds (distance) P-C4' energy: -93.126 flat angles C4'-P-C4' energy: -131.644 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -174.178 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1616.242814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.242814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.036258 (E_RNA) where: Base-Base interactions energy: -1089.345 where: short stacking energy: -453.470 Base-Backbone interact. energy: -1.799 local terms energy: -527.892030 where: bonds (distance) C4'-P energy: -97.765 bonds (distance) P-C4' energy: -99.689 flat angles C4'-P-C4' energy: -121.182 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -136.451 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: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1614.874623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.874623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.396973 (E_RNA) where: Base-Base interactions energy: -1132.125 where: short stacking energy: -452.664 Base-Backbone interact. energy: -1.647 local terms energy: -483.624593 where: bonds (distance) C4'-P energy: -85.765 bonds (distance) P-C4' energy: -87.438 flat angles C4'-P-C4' energy: -113.643 flat angles P-C4'-P energy: -61.600 tors. eta vs tors. theta energy: -135.177 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1517.173221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.173221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.700965 (E_RNA) where: Base-Base interactions energy: -998.631 where: short stacking energy: -417.130 Base-Backbone interact. energy: 0.271 local terms energy: -524.340325 where: bonds (distance) C4'-P energy: -101.449 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -100.578 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -118.800 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2282.795343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.795343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.220315 (E_RNA) where: Base-Base interactions energy: -1596.078 where: short stacking energy: -673.081 Base-Backbone interact. energy: -1.153 local terms energy: -688.989250 where: bonds (distance) C4'-P energy: -109.311 bonds (distance) P-C4' energy: -127.232 flat angles C4'-P-C4' energy: -146.319 flat angles P-C4'-P energy: -96.826 tors. eta vs tors. theta energy: -209.301 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2139.914165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.914165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.070429 (E_RNA) where: Base-Base interactions energy: -1468.201 where: short stacking energy: -610.009 Base-Backbone interact. energy: -0.072 local terms energy: -675.797665 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -128.592 flat angles C4'-P-C4' energy: -132.406 flat angles P-C4'-P energy: -99.323 tors. eta vs tors. theta energy: -195.722 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: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2154.826541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.826541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.097957 (E_RNA) where: Base-Base interactions energy: -1494.174 where: short stacking energy: -617.886 Base-Backbone interact. energy: -0.459 local terms energy: -662.465319 where: bonds (distance) C4'-P energy: -130.954 bonds (distance) P-C4' energy: -116.198 flat angles C4'-P-C4' energy: -129.771 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -194.181 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2044.819709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.819709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.141689 (E_RNA) where: Base-Base interactions energy: -1417.071 where: short stacking energy: -583.866 Base-Backbone interact. energy: -2.795 local terms energy: -628.276011 where: bonds (distance) C4'-P energy: -112.711 bonds (distance) P-C4' energy: -101.628 flat angles C4'-P-C4' energy: -131.244 flat angles P-C4'-P energy: -88.983 tors. eta vs tors. theta energy: -193.710 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2001.063144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.711362 (E_RNA) where: Base-Base interactions energy: -1402.390 where: short stacking energy: -569.063 Base-Backbone interact. energy: -3.469 local terms energy: -596.852263 where: bonds (distance) C4'-P energy: -106.336 bonds (distance) P-C4' energy: -104.852 flat angles C4'-P-C4' energy: -133.871 flat angles P-C4'-P energy: -74.814 tors. eta vs tors. theta energy: -176.979 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1794.125998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.125998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.476652 (E_RNA) where: Base-Base interactions energy: -1222.129 where: short stacking energy: -520.168 Base-Backbone interact. energy: -2.967 local terms energy: -573.380193 where: bonds (distance) C4'-P energy: -106.844 bonds (distance) P-C4' energy: -102.085 flat angles C4'-P-C4' energy: -116.054 flat angles P-C4'-P energy: -86.814 tors. eta vs tors. theta energy: -161.583 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1737.315949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.315949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.592470 (E_RNA) where: Base-Base interactions energy: -1196.825 where: short stacking energy: -525.619 Base-Backbone interact. energy: 0.295 local terms energy: -545.061791 where: bonds (distance) C4'-P energy: -86.014 bonds (distance) P-C4' energy: -99.903 flat angles C4'-P-C4' energy: -104.939 flat angles P-C4'-P energy: -93.186 tors. eta vs tors. theta energy: -161.019 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: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1624.685683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.685683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.095845 (E_RNA) where: Base-Base interactions energy: -1138.160 where: short stacking energy: -480.631 Base-Backbone interact. energy: -1.053 local terms energy: -493.882587 where: bonds (distance) C4'-P energy: -81.161 bonds (distance) P-C4' energy: -103.985 flat angles C4'-P-C4' energy: -95.527 flat angles P-C4'-P energy: -71.463 tors. eta vs tors. theta energy: -141.747 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: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1582.112551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.112551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.350534 (E_RNA) where: Base-Base interactions energy: -1136.846 where: short stacking energy: -473.295 Base-Backbone interact. energy: 1.062 local terms energy: -448.566565 where: bonds (distance) C4'-P energy: -73.159 bonds (distance) P-C4' energy: -81.011 flat angles C4'-P-C4' energy: -107.358 flat angles P-C4'-P energy: -52.048 tors. eta vs tors. theta energy: -134.989 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: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1502.072044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.072044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.988906 (E_RNA) where: Base-Base interactions energy: -1045.738 where: short stacking energy: -432.852 Base-Backbone interact. energy: -0.967 local terms energy: -468.283646 where: bonds (distance) C4'-P energy: -75.112 bonds (distance) P-C4' energy: -90.860 flat angles C4'-P-C4' energy: -110.087 flat angles P-C4'-P energy: -64.515 tors. eta vs tors. theta energy: -127.710 Dist. restrs. and SS energy: 12.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2303.411417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.411417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.663559 (E_RNA) where: Base-Base interactions energy: -1607.430 where: short stacking energy: -672.377 Base-Backbone interact. energy: 0.167 local terms energy: -697.400436 where: bonds (distance) C4'-P energy: -123.530 bonds (distance) P-C4' energy: -112.812 flat angles C4'-P-C4' energy: -149.806 flat angles P-C4'-P energy: -96.024 tors. eta vs tors. theta energy: -215.229 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2200.559752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.559752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.642226 (E_RNA) where: Base-Base interactions energy: -1518.757 where: short stacking energy: -634.178 Base-Backbone interact. energy: -3.494 local terms energy: -680.391674 where: bonds (distance) C4'-P energy: -120.786 bonds (distance) P-C4' energy: -121.690 flat angles C4'-P-C4' energy: -139.881 flat angles P-C4'-P energy: -94.867 tors. eta vs tors. theta energy: -203.167 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: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2146.128679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.128679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.101264 (E_RNA) where: Base-Base interactions energy: -1500.868 where: short stacking energy: -608.827 Base-Backbone interact. energy: -1.947 local terms energy: -648.286766 where: bonds (distance) C4'-P energy: -117.265 bonds (distance) P-C4' energy: -104.914 flat angles C4'-P-C4' energy: -133.701 flat angles P-C4'-P energy: -100.105 tors. eta vs tors. theta energy: -192.301 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2039.563632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.563632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.031736 (E_RNA) where: Base-Base interactions energy: -1436.512 where: short stacking energy: -594.590 Base-Backbone interact. energy: -2.877 local terms energy: -602.642513 where: bonds (distance) C4'-P energy: -117.091 bonds (distance) P-C4' energy: -116.657 flat angles C4'-P-C4' energy: -114.679 flat angles P-C4'-P energy: -74.719 tors. eta vs tors. theta energy: -179.496 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1936.383266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.383266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.322010 (E_RNA) where: Base-Base interactions energy: -1317.231 where: short stacking energy: -537.454 Base-Backbone interact. energy: -1.471 local terms energy: -621.620788 where: bonds (distance) C4'-P energy: -112.493 bonds (distance) P-C4' energy: -116.520 flat angles C4'-P-C4' energy: -120.626 flat angles P-C4'-P energy: -94.881 tors. eta vs tors. theta energy: -177.101 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: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1790.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.488358 (E_RNA) where: Base-Base interactions energy: -1223.079 where: short stacking energy: -521.710 Base-Backbone interact. energy: -0.330 local terms energy: -575.079844 where: bonds (distance) C4'-P energy: -110.607 bonds (distance) P-C4' energy: -101.914 flat angles C4'-P-C4' energy: -129.412 flat angles P-C4'-P energy: -68.937 tors. eta vs tors. theta energy: -164.211 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1799.043733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.043733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.187902 (E_RNA) where: Base-Base interactions energy: -1256.869 where: short stacking energy: -528.818 Base-Backbone interact. energy: 1.014 local terms energy: -548.333033 where: bonds (distance) C4'-P energy: -107.553 bonds (distance) P-C4' energy: -99.810 flat angles C4'-P-C4' energy: -114.978 flat angles P-C4'-P energy: -73.215 tors. eta vs tors. theta energy: -152.777 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: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1637.196650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.196650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.343273 (E_RNA) where: Base-Base interactions energy: -1116.231 where: short stacking energy: -473.269 Base-Backbone interact. energy: -3.268 local terms energy: -524.844050 where: bonds (distance) C4'-P energy: -95.197 bonds (distance) P-C4' energy: -99.631 flat angles C4'-P-C4' energy: -123.871 flat angles P-C4'-P energy: -77.891 tors. eta vs tors. theta energy: -128.255 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1566.475428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.475428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.308584 (E_RNA) where: Base-Base interactions energy: -1079.412 where: short stacking energy: -436.331 Base-Backbone interact. energy: -0.936 local terms energy: -489.960836 where: bonds (distance) C4'-P energy: -82.028 bonds (distance) P-C4' energy: -108.093 flat angles C4'-P-C4' energy: -100.640 flat angles P-C4'-P energy: -75.087 tors. eta vs tors. theta energy: -124.113 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1445.287570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.287570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.752050 (E_RNA) where: Base-Base interactions energy: -995.079 where: short stacking energy: -411.576 Base-Backbone interact. energy: -1.951 local terms energy: -452.721856 where: bonds (distance) C4'-P energy: -89.099 bonds (distance) P-C4' energy: -108.086 flat angles C4'-P-C4' energy: -80.582 flat angles P-C4'-P energy: -67.950 tors. eta vs tors. theta energy: -107.005 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2290.020299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.020299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.143767 (E_RNA) where: Base-Base interactions energy: -1600.357 where: short stacking energy: -673.048 Base-Backbone interact. energy: 0.520 local terms energy: -692.306777 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -121.800 flat angles C4'-P-C4' energy: -136.663 flat angles P-C4'-P energy: -98.935 tors. eta vs tors. theta energy: -211.450 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: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2186.929478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.929478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.267971 (E_RNA) where: Base-Base interactions energy: -1522.122 where: short stacking energy: -631.222 Base-Backbone interact. energy: -3.342 local terms energy: -665.804440 where: bonds (distance) C4'-P energy: -114.626 bonds (distance) P-C4' energy: -121.918 flat angles C4'-P-C4' energy: -135.630 flat angles P-C4'-P energy: -88.473 tors. eta vs tors. theta energy: -205.157 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: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2130.551134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.551134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.858016 (E_RNA) where: Base-Base interactions energy: -1497.477 where: short stacking energy: -605.216 Base-Backbone interact. energy: -1.825 local terms energy: -638.555679 where: bonds (distance) C4'-P energy: -111.804 bonds (distance) P-C4' energy: -112.560 flat angles C4'-P-C4' energy: -132.007 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -197.513 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: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2016.077767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.077767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.072653 (E_RNA) where: Base-Base interactions energy: -1393.668 where: short stacking energy: -588.699 Base-Backbone interact. energy: -0.970 local terms energy: -624.434437 where: bonds (distance) C4'-P energy: -110.399 bonds (distance) P-C4' energy: -100.856 flat angles C4'-P-C4' energy: -136.645 flat angles P-C4'-P energy: -90.792 tors. eta vs tors. theta energy: -185.742 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1968.164582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.164582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.151338 (E_RNA) where: Base-Base interactions energy: -1351.565 where: short stacking energy: -566.825 Base-Backbone interact. energy: 1.078 local terms energy: -620.663848 where: bonds (distance) C4'-P energy: -96.647 bonds (distance) P-C4' energy: -119.764 flat angles C4'-P-C4' energy: -129.934 flat angles P-C4'-P energy: -92.468 tors. eta vs tors. theta energy: -181.851 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1792.380889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.380889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.485607 (E_RNA) where: Base-Base interactions energy: -1239.610 where: short stacking energy: -505.618 Base-Backbone interact. energy: -0.488 local terms energy: -555.387304 where: bonds (distance) C4'-P energy: -95.794 bonds (distance) P-C4' energy: -106.692 flat angles C4'-P-C4' energy: -114.370 flat angles P-C4'-P energy: -83.376 tors. eta vs tors. theta energy: -155.156 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1714.718127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.254071 (E_RNA) where: Base-Base interactions energy: -1187.596 where: short stacking energy: -506.664 Base-Backbone interact. energy: -2.475 local terms energy: -528.182576 where: bonds (distance) C4'-P energy: -91.738 bonds (distance) P-C4' energy: -98.878 flat angles C4'-P-C4' energy: -123.414 flat angles P-C4'-P energy: -69.674 tors. eta vs tors. theta energy: -144.479 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1654.829795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.829795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.133450 (E_RNA) where: Base-Base interactions energy: -1152.222 where: short stacking energy: -449.109 Base-Backbone interact. energy: -1.666 local terms energy: -504.244861 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -107.789 flat angles P-C4'-P energy: -69.167 tors. eta vs tors. theta energy: -141.059 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1608.264294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.264294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.859009 (E_RNA) where: Base-Base interactions energy: -1094.245 where: short stacking energy: -451.869 Base-Backbone interact. energy: -3.627 local terms energy: -512.987697 where: bonds (distance) C4'-P energy: -107.020 bonds (distance) P-C4' energy: -111.407 flat angles C4'-P-C4' energy: -102.973 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -129.913 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: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1483.761049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.761049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.023562 (E_RNA) where: Base-Base interactions energy: -1000.295 where: short stacking energy: -376.218 Base-Backbone interact. energy: -0.360 local terms energy: -487.368331 where: bonds (distance) C4'-P energy: -95.511 bonds (distance) P-C4' energy: -96.461 flat angles C4'-P-C4' energy: -118.820 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -112.441 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: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2268.983343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.983343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.983927 (E_RNA) where: Base-Base interactions energy: -1587.452 where: short stacking energy: -652.596 Base-Backbone interact. energy: 2.991 local terms energy: -687.522963 where: bonds (distance) C4'-P energy: -117.312 bonds (distance) P-C4' energy: -118.590 flat angles C4'-P-C4' energy: -143.913 flat angles P-C4'-P energy: -94.523 tors. eta vs tors. theta energy: -213.185 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: 2, replica: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2164.046951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.046951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.960036 (E_RNA) where: Base-Base interactions energy: -1503.322 where: short stacking energy: -628.572 Base-Backbone interact. energy: -2.897 local terms energy: -660.741568 where: bonds (distance) C4'-P energy: -117.154 bonds (distance) P-C4' energy: -110.881 flat angles C4'-P-C4' energy: -129.091 flat angles P-C4'-P energy: -96.763 tors. eta vs tors. theta energy: -206.853 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2127.954703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.954703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.995716 (E_RNA) where: Base-Base interactions energy: -1471.179 where: short stacking energy: -598.756 Base-Backbone interact. energy: -2.278 local terms energy: -658.538628 where: bonds (distance) C4'-P energy: -124.710 bonds (distance) P-C4' energy: -130.944 flat angles C4'-P-C4' energy: -132.150 flat angles P-C4'-P energy: -83.210 tors. eta vs tors. theta energy: -187.524 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: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1985.996552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.996552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.111421 (E_RNA) where: Base-Base interactions energy: -1375.393 where: short stacking energy: -575.024 Base-Backbone interact. energy: -1.587 local terms energy: -611.131561 where: bonds (distance) C4'-P energy: -109.963 bonds (distance) P-C4' energy: -110.655 flat angles C4'-P-C4' energy: -128.217 flat angles P-C4'-P energy: -89.428 tors. eta vs tors. theta energy: -172.869 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1988.297124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.297124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.609763 (E_RNA) where: Base-Base interactions energy: -1373.246 where: short stacking energy: -575.533 Base-Backbone interact. energy: -2.037 local terms energy: -616.327078 where: bonds (distance) C4'-P energy: -117.849 bonds (distance) P-C4' energy: -106.145 flat angles C4'-P-C4' energy: -129.489 flat angles P-C4'-P energy: -83.764 tors. eta vs tors. theta energy: -179.080 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: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1826.966481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.966481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.843611 (E_RNA) where: Base-Base interactions energy: -1225.715 where: short stacking energy: -515.328 Base-Backbone interact. energy: -2.174 local terms energy: -602.955079 where: bonds (distance) C4'-P energy: -108.413 bonds (distance) P-C4' energy: -112.241 flat angles C4'-P-C4' energy: -121.118 flat angles P-C4'-P energy: -86.909 tors. eta vs tors. theta energy: -174.274 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1759.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.792008 (E_RNA) where: Base-Base interactions energy: -1202.199 where: short stacking energy: -495.513 Base-Backbone interact. energy: -2.262 local terms energy: -559.331189 where: bonds (distance) C4'-P energy: -96.435 bonds (distance) P-C4' energy: -99.436 flat angles C4'-P-C4' energy: -117.840 flat angles P-C4'-P energy: -84.670 tors. eta vs tors. theta energy: -160.950 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1617.317747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.317747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.790571 (E_RNA) where: Base-Base interactions energy: -1088.705 where: short stacking energy: -469.986 Base-Backbone interact. energy: 1.933 local terms energy: -534.018365 where: bonds (distance) C4'-P energy: -118.706 bonds (distance) P-C4' energy: -107.802 flat angles C4'-P-C4' energy: -109.104 flat angles P-C4'-P energy: -61.066 tors. eta vs tors. theta energy: -137.342 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: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1587.361566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.361566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.790584 (E_RNA) where: Base-Base interactions energy: -1058.469 where: short stacking energy: -426.577 Base-Backbone interact. energy: -2.550 local terms energy: -532.771569 where: bonds (distance) C4'-P energy: -97.327 bonds (distance) P-C4' energy: -97.471 flat angles C4'-P-C4' energy: -99.644 flat angles P-C4'-P energy: -85.881 tors. eta vs tors. theta energy: -152.449 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1584.150675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.150675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.546080 (E_RNA) where: Base-Base interactions energy: -1086.958 where: short stacking energy: -449.908 Base-Backbone interact. energy: -3.381 local terms energy: -500.206703 where: bonds (distance) C4'-P energy: -94.066 bonds (distance) P-C4' energy: -96.789 flat angles C4'-P-C4' energy: -118.843 flat angles P-C4'-P energy: -70.154 tors. eta vs tors. theta energy: -120.355 Dist. restrs. and SS energy: 6.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2283.020605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.020605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.089239 (E_RNA) where: Base-Base interactions energy: -1599.455 where: short stacking energy: -671.350 Base-Backbone interact. energy: 2.531 local terms energy: -688.165487 where: bonds (distance) C4'-P energy: -117.119 bonds (distance) P-C4' energy: -119.946 flat angles C4'-P-C4' energy: -141.902 flat angles P-C4'-P energy: -101.134 tors. eta vs tors. theta energy: -208.063 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2175.879111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.879111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.564570 (E_RNA) where: Base-Base interactions energy: -1493.821 where: short stacking energy: -624.051 Base-Backbone interact. energy: -0.527 local terms energy: -684.216570 where: bonds (distance) C4'-P energy: -120.233 bonds (distance) P-C4' energy: -116.108 flat angles C4'-P-C4' energy: -147.833 flat angles P-C4'-P energy: -100.488 tors. eta vs tors. theta energy: -199.554 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2125.236146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.236146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.454086 (E_RNA) where: Base-Base interactions energy: -1456.892 where: short stacking energy: -594.216 Base-Backbone interact. energy: -2.886 local terms energy: -669.675404 where: bonds (distance) C4'-P energy: -131.424 bonds (distance) P-C4' energy: -119.036 flat angles C4'-P-C4' energy: -140.297 flat angles P-C4'-P energy: -87.875 tors. eta vs tors. theta energy: -191.044 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2038.026248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.026248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.182411 (E_RNA) where: Base-Base interactions energy: -1387.682 where: short stacking energy: -564.365 Base-Backbone interact. energy: -1.926 local terms energy: -650.574691 where: bonds (distance) C4'-P energy: -118.831 bonds (distance) P-C4' energy: -108.110 flat angles C4'-P-C4' energy: -134.306 flat angles P-C4'-P energy: -100.052 tors. eta vs tors. theta energy: -189.276 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: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1973.856256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.856256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.312555 (E_RNA) where: Base-Base interactions energy: -1367.469 where: short stacking energy: -597.543 Base-Backbone interact. energy: 2.944 local terms energy: -610.787662 where: bonds (distance) C4'-P energy: -99.708 bonds (distance) P-C4' energy: -99.848 flat angles C4'-P-C4' energy: -132.560 flat angles P-C4'-P energy: -90.540 tors. eta vs tors. theta energy: -188.131 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: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1851.682577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.682577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.842242 (E_RNA) where: Base-Base interactions energy: -1265.608 where: short stacking energy: -521.810 Base-Backbone interact. energy: -2.468 local terms energy: -588.766850 where: bonds (distance) C4'-P energy: -111.060 bonds (distance) P-C4' energy: -95.451 flat angles C4'-P-C4' energy: -127.812 flat angles P-C4'-P energy: -81.903 tors. eta vs tors. theta energy: -172.541 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1753.256951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.256951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.877050 (E_RNA) where: Base-Base interactions energy: -1204.284 where: short stacking energy: -513.169 Base-Backbone interact. energy: 2.721 local terms energy: -554.313624 where: bonds (distance) C4'-P energy: -94.963 bonds (distance) P-C4' energy: -79.693 flat angles C4'-P-C4' energy: -129.629 flat angles P-C4'-P energy: -85.365 tors. eta vs tors. theta energy: -164.664 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: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1666.350310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.350310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.939776 (E_RNA) where: Base-Base interactions energy: -1141.962 where: short stacking energy: -489.350 Base-Backbone interact. energy: -5.198 local terms energy: -521.779733 where: bonds (distance) C4'-P energy: -98.563 bonds (distance) P-C4' energy: -92.587 flat angles C4'-P-C4' energy: -110.311 flat angles P-C4'-P energy: -78.979 tors. eta vs tors. theta energy: -141.339 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: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1573.906728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.906728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.710808 (E_RNA) where: Base-Base interactions energy: -1096.455 where: short stacking energy: -432.196 Base-Backbone interact. energy: 0.699 local terms energy: -480.955252 where: bonds (distance) C4'-P energy: -100.662 bonds (distance) P-C4' energy: -81.356 flat angles C4'-P-C4' energy: -104.660 flat angles P-C4'-P energy: -63.192 tors. eta vs tors. theta energy: -131.086 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1540.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.698296 (E_RNA) where: Base-Base interactions energy: -1087.220 where: short stacking energy: -432.607 Base-Backbone interact. energy: -0.767 local terms energy: -458.710851 where: bonds (distance) C4'-P energy: -87.842 bonds (distance) P-C4' energy: -85.758 flat angles C4'-P-C4' energy: -102.216 flat angles P-C4'-P energy: -66.945 tors. eta vs tors. theta energy: -115.950 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2299.939176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.939176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.730217 (E_RNA) where: Base-Base interactions energy: -1603.643 where: short stacking energy: -655.886 Base-Backbone interact. energy: 0.777 local terms energy: -698.864221 where: bonds (distance) C4'-P energy: -128.204 bonds (distance) P-C4' energy: -118.309 flat angles C4'-P-C4' energy: -145.831 flat angles P-C4'-P energy: -90.421 tors. eta vs tors. theta energy: -216.099 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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2178.289417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.289417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.308927 (E_RNA) where: Base-Base interactions energy: -1497.166 where: short stacking energy: -631.512 Base-Backbone interact. energy: -0.187 local terms energy: -684.955882 where: bonds (distance) C4'-P energy: -124.101 bonds (distance) P-C4' energy: -118.214 flat angles C4'-P-C4' energy: -138.963 flat angles P-C4'-P energy: -96.197 tors. eta vs tors. theta energy: -207.480 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2105.969695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.715844 (E_RNA) where: Base-Base interactions energy: -1472.703 where: short stacking energy: -602.096 Base-Backbone interact. energy: -1.512 local terms energy: -634.500630 where: bonds (distance) C4'-P energy: -98.286 bonds (distance) P-C4' energy: -112.337 flat angles C4'-P-C4' energy: -128.925 flat angles P-C4'-P energy: -101.033 tors. eta vs tors. theta energy: -193.920 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2024.774857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.774857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.652664 (E_RNA) where: Base-Base interactions energy: -1390.943 where: short stacking energy: -568.762 Base-Backbone interact. energy: -2.528 local terms energy: -633.181965 where: bonds (distance) C4'-P energy: -109.876 bonds (distance) P-C4' energy: -119.375 flat angles C4'-P-C4' energy: -135.392 flat angles P-C4'-P energy: -87.283 tors. eta vs tors. theta energy: -181.256 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1976.076904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.076904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.733497 (E_RNA) where: Base-Base interactions energy: -1378.460 where: short stacking energy: -554.195 Base-Backbone interact. energy: -1.221 local terms energy: -601.052587 where: bonds (distance) C4'-P energy: -122.262 bonds (distance) P-C4' energy: -111.897 flat angles C4'-P-C4' energy: -119.731 flat angles P-C4'-P energy: -76.829 tors. eta vs tors. theta energy: -170.334 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1866.590704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.590704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.794737 (E_RNA) where: Base-Base interactions energy: -1288.517 where: short stacking energy: -575.349 Base-Backbone interact. energy: 0.296 local terms energy: -580.574109 where: bonds (distance) C4'-P energy: -102.363 bonds (distance) P-C4' energy: -98.212 flat angles C4'-P-C4' energy: -122.958 flat angles P-C4'-P energy: -85.363 tors. eta vs tors. theta energy: -171.678 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1783.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.828970 (E_RNA) where: Base-Base interactions energy: -1222.702 where: short stacking energy: -514.868 Base-Backbone interact. energy: -1.938 local terms energy: -562.189278 where: bonds (distance) C4'-P energy: -101.203 bonds (distance) P-C4' energy: -119.712 flat angles C4'-P-C4' energy: -115.837 flat angles P-C4'-P energy: -63.952 tors. eta vs tors. theta energy: -161.486 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1652.797085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.797085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.228321 (E_RNA) where: Base-Base interactions energy: -1138.023 where: short stacking energy: -479.932 Base-Backbone interact. energy: -0.927 local terms energy: -515.278252 where: bonds (distance) C4'-P energy: -87.252 bonds (distance) P-C4' energy: -92.676 flat angles C4'-P-C4' energy: -117.827 flat angles P-C4'-P energy: -75.190 tors. eta vs tors. theta energy: -142.334 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1593.223588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.223588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.171029 (E_RNA) where: Base-Base interactions energy: -1054.805 where: short stacking energy: -432.250 Base-Backbone interact. energy: -2.865 local terms energy: -539.500394 where: bonds (distance) C4'-P energy: -104.324 bonds (distance) P-C4' energy: -106.229 flat angles C4'-P-C4' energy: -114.402 flat angles P-C4'-P energy: -77.787 tors. eta vs tors. theta energy: -136.758 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1502.212555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.285963 (E_RNA) where: Base-Base interactions energy: -1013.579 where: short stacking energy: -416.999 Base-Backbone interact. energy: -2.776 local terms energy: -494.930364 where: bonds (distance) C4'-P energy: -93.221 bonds (distance) P-C4' energy: -94.920 flat angles C4'-P-C4' energy: -126.908 flat angles P-C4'-P energy: -62.106 tors. eta vs tors. theta energy: -117.776 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2310.157134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.157134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.004666 (E_RNA) where: Base-Base interactions energy: -1584.902 where: short stacking energy: -666.544 Base-Backbone interact. energy: -2.704 local terms energy: -724.398798 where: bonds (distance) C4'-P energy: -129.744 bonds (distance) P-C4' energy: -125.354 flat angles C4'-P-C4' energy: -153.847 flat angles P-C4'-P energy: -105.883 tors. eta vs tors. theta energy: -209.570 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2193.967522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.967522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.394009 (E_RNA) where: Base-Base interactions energy: -1502.043 where: short stacking energy: -633.231 Base-Backbone interact. energy: -3.308 local terms energy: -691.043021 where: bonds (distance) C4'-P energy: -129.564 bonds (distance) P-C4' energy: -119.617 flat angles C4'-P-C4' energy: -136.282 flat angles P-C4'-P energy: -87.936 tors. eta vs tors. theta energy: -217.643 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2141.996224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.996224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.970735 (E_RNA) where: Base-Base interactions energy: -1496.065 where: short stacking energy: -623.909 Base-Backbone interact. energy: -0.963 local terms energy: -648.942738 where: bonds (distance) C4'-P energy: -112.090 bonds (distance) P-C4' energy: -97.792 flat angles C4'-P-C4' energy: -137.332 flat angles P-C4'-P energy: -107.117 tors. eta vs tors. theta energy: -194.612 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2061.347767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.347767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.869406 (E_RNA) where: Base-Base interactions energy: -1438.901 where: short stacking energy: -608.928 Base-Backbone interact. energy: -2.506 local terms energy: -623.462279 where: bonds (distance) C4'-P energy: -106.972 bonds (distance) P-C4' energy: -95.948 flat angles C4'-P-C4' energy: -140.171 flat angles P-C4'-P energy: -83.171 tors. eta vs tors. theta energy: -197.200 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: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1977.504902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.504902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.641335 (E_RNA) where: Base-Base interactions energy: -1379.655 where: short stacking energy: -581.904 Base-Backbone interact. energy: -0.621 local terms energy: -601.365349 where: bonds (distance) C4'-P energy: -117.828 bonds (distance) P-C4' energy: -105.877 flat angles C4'-P-C4' energy: -118.552 flat angles P-C4'-P energy: -83.542 tors. eta vs tors. theta energy: -175.566 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1863.342224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.342224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.209632 (E_RNA) where: Base-Base interactions energy: -1306.120 where: short stacking energy: -547.279 Base-Backbone interact. energy: -1.855 local terms energy: -557.234372 where: bonds (distance) C4'-P energy: -96.519 bonds (distance) P-C4' energy: -92.187 flat angles C4'-P-C4' energy: -108.813 flat angles P-C4'-P energy: -91.303 tors. eta vs tors. theta energy: -168.412 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1662.711056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.711056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.170392 (E_RNA) where: Base-Base interactions energy: -1142.452 where: short stacking energy: -486.914 Base-Backbone interact. energy: -1.844 local terms energy: -521.873681 where: bonds (distance) C4'-P energy: -105.037 bonds (distance) P-C4' energy: -107.940 flat angles C4'-P-C4' energy: -100.883 flat angles P-C4'-P energy: -62.245 tors. eta vs tors. theta energy: -145.768 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: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1652.610391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.610391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.525380 (E_RNA) where: Base-Base interactions energy: -1131.245 where: short stacking energy: -458.949 Base-Backbone interact. energy: -0.952 local terms energy: -522.328124 where: bonds (distance) C4'-P energy: -94.440 bonds (distance) P-C4' energy: -111.130 flat angles C4'-P-C4' energy: -116.313 flat angles P-C4'-P energy: -66.269 tors. eta vs tors. theta energy: -134.176 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1593.722578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.722578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.621457 (E_RNA) where: Base-Base interactions energy: -1097.545 where: short stacking energy: -461.098 Base-Backbone interact. energy: -0.850 local terms energy: -503.226855 where: bonds (distance) C4'-P energy: -93.518 bonds (distance) P-C4' energy: -101.864 flat angles C4'-P-C4' energy: -120.311 flat angles P-C4'-P energy: -56.865 tors. eta vs tors. theta energy: -130.668 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1535.635517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.635517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.553607 (E_RNA) where: Base-Base interactions energy: -1042.179 where: short stacking energy: -433.077 Base-Backbone interact. energy: -2.982 local terms energy: -494.392888 where: bonds (distance) C4'-P energy: -98.155 bonds (distance) P-C4' energy: -102.881 flat angles C4'-P-C4' energy: -93.840 flat angles P-C4'-P energy: -68.542 tors. eta vs tors. theta energy: -130.974 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2288.524127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.524127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.787833 (E_RNA) where: Base-Base interactions energy: -1580.205 where: short stacking energy: -654.265 Base-Backbone interact. energy: -2.350 local terms energy: -708.233375 where: bonds (distance) C4'-P energy: -122.189 bonds (distance) P-C4' energy: -123.883 flat angles C4'-P-C4' energy: -148.968 flat angles P-C4'-P energy: -94.187 tors. eta vs tors. theta energy: -219.006 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2162.701909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.701909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.403032 (E_RNA) where: Base-Base interactions energy: -1494.427 where: short stacking energy: -640.720 Base-Backbone interact. energy: -2.985 local terms energy: -667.991357 where: bonds (distance) C4'-P energy: -129.366 bonds (distance) P-C4' energy: -104.379 flat angles C4'-P-C4' energy: -140.937 flat angles P-C4'-P energy: -84.695 tors. eta vs tors. theta energy: -208.615 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: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2134.636755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.636755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.182319 (E_RNA) where: Base-Base interactions energy: -1469.525 where: short stacking energy: -566.943 Base-Backbone interact. energy: -2.551 local terms energy: -667.106426 where: bonds (distance) C4'-P energy: -124.308 bonds (distance) P-C4' energy: -124.343 flat angles C4'-P-C4' energy: -142.502 flat angles P-C4'-P energy: -92.279 tors. eta vs tors. theta energy: -183.674 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2045.802823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.802823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.301443 (E_RNA) where: Base-Base interactions energy: -1429.649 where: short stacking energy: -603.930 Base-Backbone interact. energy: -0.361 local terms energy: -620.291539 where: bonds (distance) C4'-P energy: -121.318 bonds (distance) P-C4' energy: -101.555 flat angles C4'-P-C4' energy: -132.181 flat angles P-C4'-P energy: -77.576 tors. eta vs tors. theta energy: -187.662 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: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1962.796549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.796549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.067397 (E_RNA) where: Base-Base interactions energy: -1363.874 where: short stacking energy: -561.253 Base-Backbone interact. energy: 0.115 local terms energy: -601.308132 where: bonds (distance) C4'-P energy: -115.569 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -108.477 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -178.790 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1845.212812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.212812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.253050 (E_RNA) where: Base-Base interactions energy: -1255.291 where: short stacking energy: -521.493 Base-Backbone interact. energy: 0.728 local terms energy: -593.690280 where: bonds (distance) C4'-P energy: -113.864 bonds (distance) P-C4' energy: -113.135 flat angles C4'-P-C4' energy: -127.698 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -154.055 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1708.202777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.202777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.998570 (E_RNA) where: Base-Base interactions energy: -1148.860 where: short stacking energy: -478.330 Base-Backbone interact. energy: 6.543 local terms energy: -569.682289 where: bonds (distance) C4'-P energy: -103.225 bonds (distance) P-C4' energy: -118.305 flat angles C4'-P-C4' energy: -129.343 flat angles P-C4'-P energy: -66.690 tors. eta vs tors. theta energy: -152.119 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1662.166387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.166387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.820678 (E_RNA) where: Base-Base interactions energy: -1132.908 where: short stacking energy: -463.711 Base-Backbone interact. energy: -1.710 local terms energy: -531.203211 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -105.015 flat angles C4'-P-C4' energy: -107.786 flat angles P-C4'-P energy: -69.042 tors. eta vs tors. theta energy: -141.185 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1588.480909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.480909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.716993 (E_RNA) where: Base-Base interactions energy: -1106.649 where: short stacking energy: -463.659 Base-Backbone interact. energy: -0.769 local terms energy: -484.298834 where: bonds (distance) C4'-P energy: -83.089 bonds (distance) P-C4' energy: -103.456 flat angles C4'-P-C4' energy: -111.255 flat angles P-C4'-P energy: -69.375 tors. eta vs tors. theta energy: -117.124 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1529.821867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.821867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.286156 (E_RNA) where: Base-Base interactions energy: -1049.016 where: short stacking energy: -417.774 Base-Backbone interact. energy: 0.983 local terms energy: -485.253186 where: bonds (distance) C4'-P energy: -99.459 bonds (distance) P-C4' energy: -93.941 flat angles C4'-P-C4' energy: -106.862 flat angles P-C4'-P energy: -66.611 tors. eta vs tors. theta energy: -118.380 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: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2282.737255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.737255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.981527 (E_RNA) where: Base-Base interactions energy: -1594.644 where: short stacking energy: -664.174 Base-Backbone interact. energy: -1.445 local terms energy: -688.892148 where: bonds (distance) C4'-P energy: -126.403 bonds (distance) P-C4' energy: -116.967 flat angles C4'-P-C4' energy: -144.348 flat angles P-C4'-P energy: -86.295 tors. eta vs tors. theta energy: -214.880 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2180.217838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.217838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.742374 (E_RNA) where: Base-Base interactions energy: -1487.567 where: short stacking energy: -619.866 Base-Backbone interact. energy: -1.216 local terms energy: -694.958932 where: bonds (distance) C4'-P energy: -119.303 bonds (distance) P-C4' energy: -123.449 flat angles C4'-P-C4' energy: -142.433 flat angles P-C4'-P energy: -107.539 tors. eta vs tors. theta energy: -202.235 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2126.613073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.613073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.993634 (E_RNA) where: Base-Base interactions energy: -1486.482 where: short stacking energy: -600.648 Base-Backbone interact. energy: -2.495 local terms energy: -642.016516 where: bonds (distance) C4'-P energy: -113.941 bonds (distance) P-C4' energy: -119.117 flat angles C4'-P-C4' energy: -130.831 flat angles P-C4'-P energy: -87.138 tors. eta vs tors. theta energy: -190.990 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2035.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.218729 (E_RNA) where: Base-Base interactions energy: -1393.587 where: short stacking energy: -597.948 Base-Backbone interact. energy: -2.403 local terms energy: -643.228457 where: bonds (distance) C4'-P energy: -110.968 bonds (distance) P-C4' energy: -111.320 flat angles C4'-P-C4' energy: -137.132 flat angles P-C4'-P energy: -93.622 tors. eta vs tors. theta energy: -190.186 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: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2000.865191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.865191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.331124 (E_RNA) where: Base-Base interactions energy: -1389.158 where: short stacking energy: -577.926 Base-Backbone interact. energy: -0.091 local terms energy: -615.081867 where: bonds (distance) C4'-P energy: -114.739 bonds (distance) P-C4' energy: -100.607 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -86.508 tors. eta vs tors. theta energy: -185.381 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: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1834.998789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.998789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.474299 (E_RNA) where: Base-Base interactions energy: -1234.616 where: short stacking energy: -518.430 Base-Backbone interact. energy: -3.995 local terms energy: -599.862803 where: bonds (distance) C4'-P energy: -115.530 bonds (distance) P-C4' energy: -118.184 flat angles C4'-P-C4' energy: -128.441 flat angles P-C4'-P energy: -75.683 tors. eta vs tors. theta energy: -162.026 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: 240 Temperature: 1.200000 Total energy: -1739.104139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.104139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.767661 (E_RNA) where: Base-Base interactions energy: -1176.218 where: short stacking energy: -500.754 Base-Backbone interact. energy: 0.972 local terms energy: -568.521319 where: bonds (distance) C4'-P energy: -107.926 bonds (distance) P-C4' energy: -99.538 flat angles C4'-P-C4' energy: -127.483 flat angles P-C4'-P energy: -76.423 tors. eta vs tors. theta energy: -157.151 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1618.381408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.381408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.078698 (E_RNA) where: Base-Base interactions energy: -1118.127 where: short stacking energy: -444.511 Base-Backbone interact. energy: -3.618 local terms energy: -500.333115 where: bonds (distance) C4'-P energy: -107.947 bonds (distance) P-C4' energy: -105.093 flat angles C4'-P-C4' energy: -107.771 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -129.923 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: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1591.826963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.826963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.453470 (E_RNA) where: Base-Base interactions energy: -1052.974 where: short stacking energy: -451.235 Base-Backbone interact. energy: -4.815 local terms energy: -539.664557 where: bonds (distance) C4'-P energy: -117.191 bonds (distance) P-C4' energy: -99.972 flat angles C4'-P-C4' energy: -118.512 flat angles P-C4'-P energy: -75.272 tors. eta vs tors. theta energy: -128.717 Dist. restrs. and SS energy: 5.627 (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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1505.185012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.185012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.062583 (E_RNA) where: Base-Base interactions energy: -1023.861 where: short stacking energy: -457.053 Base-Backbone interact. energy: -2.743 local terms energy: -487.457852 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -102.087 flat angles C4'-P-C4' energy: -102.074 flat angles P-C4'-P energy: -71.818 tors. eta vs tors. theta energy: -136.301 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2296.320928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.320928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.500877 (E_RNA) where: Base-Base interactions energy: -1599.268 where: short stacking energy: -682.149 Base-Backbone interact. energy: -0.459 local terms energy: -698.773392 where: bonds (distance) C4'-P energy: -114.679 bonds (distance) P-C4' energy: -115.504 flat angles C4'-P-C4' energy: -139.941 flat angles P-C4'-P energy: -110.523 tors. eta vs tors. theta energy: -218.126 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2190.201187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.201187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.036734 (E_RNA) where: Base-Base interactions energy: -1506.171 where: short stacking energy: -621.915 Base-Backbone interact. energy: -2.408 local terms energy: -684.457551 where: bonds (distance) C4'-P energy: -108.684 bonds (distance) P-C4' energy: -131.766 flat angles C4'-P-C4' energy: -148.454 flat angles P-C4'-P energy: -89.730 tors. eta vs tors. theta energy: -205.824 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: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2134.297016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.297016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.022623 (E_RNA) where: Base-Base interactions energy: -1490.667 where: short stacking energy: -615.977 Base-Backbone interact. energy: 8.505 local terms energy: -658.860823 where: bonds (distance) C4'-P energy: -115.971 bonds (distance) P-C4' energy: -129.058 flat angles C4'-P-C4' energy: -124.597 flat angles P-C4'-P energy: -95.906 tors. eta vs tors. theta energy: -193.329 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2061.496637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.496637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.715472 (E_RNA) where: Base-Base interactions energy: -1424.694 where: short stacking energy: -605.903 Base-Backbone interact. energy: -0.280 local terms energy: -640.742021 where: bonds (distance) C4'-P energy: -115.815 bonds (distance) P-C4' energy: -98.923 flat angles C4'-P-C4' energy: -139.221 flat angles P-C4'-P energy: -93.049 tors. eta vs tors. theta energy: -193.734 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1942.637542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.637542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.057284 (E_RNA) where: Base-Base interactions energy: -1359.945 where: short stacking energy: -567.283 Base-Backbone interact. energy: -1.201 local terms energy: -584.911558 where: bonds (distance) C4'-P energy: -97.233 bonds (distance) P-C4' energy: -114.318 flat angles C4'-P-C4' energy: -125.798 flat angles P-C4'-P energy: -71.539 tors. eta vs tors. theta energy: -176.023 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: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1871.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.325447 (E_RNA) where: Base-Base interactions energy: -1300.295 where: short stacking energy: -514.810 Base-Backbone interact. energy: -2.912 local terms energy: -571.119134 where: bonds (distance) C4'-P energy: -98.999 bonds (distance) P-C4' energy: -107.472 flat angles C4'-P-C4' energy: -121.537 flat angles P-C4'-P energy: -72.399 tors. eta vs tors. theta energy: -170.712 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1811.068905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.068905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.081634 (E_RNA) where: Base-Base interactions energy: -1246.715 where: short stacking energy: -522.470 Base-Backbone interact. energy: -0.439 local terms energy: -567.927643 where: bonds (distance) C4'-P energy: -79.624 bonds (distance) P-C4' energy: -118.280 flat angles C4'-P-C4' energy: -123.837 flat angles P-C4'-P energy: -77.024 tors. eta vs tors. theta energy: -169.163 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1658.591794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.591794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.839421 (E_RNA) where: Base-Base interactions energy: -1133.324 where: short stacking energy: -469.673 Base-Backbone interact. energy: -2.238 local terms energy: -528.277707 where: bonds (distance) C4'-P energy: -93.177 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -119.040 flat angles P-C4'-P energy: -71.655 tors. eta vs tors. theta energy: -138.775 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1608.379140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.379140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.999898 (E_RNA) where: Base-Base interactions energy: -1096.773 where: short stacking energy: -462.100 Base-Backbone interact. energy: -3.307 local terms energy: -511.919714 where: bonds (distance) C4'-P energy: -95.431 bonds (distance) P-C4' energy: -98.153 flat angles C4'-P-C4' energy: -114.034 flat angles P-C4'-P energy: -70.787 tors. eta vs tors. theta energy: -133.515 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1494.418963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.418963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.441518 (E_RNA) where: Base-Base interactions energy: -1017.767 where: short stacking energy: -425.625 Base-Backbone interact. energy: -2.255 local terms energy: -482.419692 where: bonds (distance) C4'-P energy: -91.663 bonds (distance) P-C4' energy: -101.024 flat angles C4'-P-C4' energy: -108.978 flat angles P-C4'-P energy: -58.400 tors. eta vs tors. theta energy: -122.355 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2291.351267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.351267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.824573 (E_RNA) where: Base-Base interactions energy: -1587.781 where: short stacking energy: -653.799 Base-Backbone interact. energy: -2.176 local terms energy: -703.867640 where: bonds (distance) C4'-P energy: -123.473 bonds (distance) P-C4' energy: -119.830 flat angles C4'-P-C4' energy: -142.956 flat angles P-C4'-P energy: -105.262 tors. eta vs tors. theta energy: -212.346 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2183.350174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.350174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.028349 (E_RNA) where: Base-Base interactions energy: -1500.547 where: short stacking energy: -617.590 Base-Backbone interact. energy: -1.717 local terms energy: -682.764515 where: bonds (distance) C4'-P energy: -127.139 bonds (distance) P-C4' energy: -123.928 flat angles C4'-P-C4' energy: -139.807 flat angles P-C4'-P energy: -92.247 tors. eta vs tors. theta energy: -199.643 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2113.517336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.517336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.057657 (E_RNA) where: Base-Base interactions energy: -1473.810 where: short stacking energy: -585.831 Base-Backbone interact. energy: -2.662 local terms energy: -641.585437 where: bonds (distance) C4'-P energy: -118.154 bonds (distance) P-C4' energy: -109.085 flat angles C4'-P-C4' energy: -136.181 flat angles P-C4'-P energy: -84.790 tors. eta vs tors. theta energy: -193.375 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2073.803853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.803853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.451260 (E_RNA) where: Base-Base interactions energy: -1435.014 where: short stacking energy: -605.450 Base-Backbone interact. energy: -3.182 local terms energy: -637.255656 where: bonds (distance) C4'-P energy: -106.274 bonds (distance) P-C4' energy: -115.097 flat angles C4'-P-C4' energy: -135.701 flat angles P-C4'-P energy: -90.903 tors. eta vs tors. theta energy: -189.281 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1937.107010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.107010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.190106 (E_RNA) where: Base-Base interactions energy: -1356.317 where: short stacking energy: -540.673 Base-Backbone interact. energy: -3.843 local terms energy: -580.029520 where: bonds (distance) C4'-P energy: -94.174 bonds (distance) P-C4' energy: -109.853 flat angles C4'-P-C4' energy: -122.846 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -164.208 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1892.530233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.530233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.218136 (E_RNA) where: Base-Base interactions energy: -1310.423 where: short stacking energy: -534.660 Base-Backbone interact. energy: -2.968 local terms energy: -581.827534 where: bonds (distance) C4'-P energy: -103.409 bonds (distance) P-C4' energy: -102.773 flat angles C4'-P-C4' energy: -119.962 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -177.368 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1750.313571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.313571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.988422 (E_RNA) where: Base-Base interactions energy: -1200.951 where: short stacking energy: -481.094 Base-Backbone interact. energy: 0.310 local terms energy: -554.347198 where: bonds (distance) C4'-P energy: -104.180 bonds (distance) P-C4' energy: -103.463 flat angles C4'-P-C4' energy: -125.208 flat angles P-C4'-P energy: -74.890 tors. eta vs tors. theta energy: -146.607 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1671.545802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.545802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.324254 (E_RNA) where: Base-Base interactions energy: -1158.179 where: short stacking energy: -472.995 Base-Backbone interact. energy: -0.194 local terms energy: -514.950585 where: bonds (distance) C4'-P energy: -86.002 bonds (distance) P-C4' energy: -101.574 flat angles C4'-P-C4' energy: -119.757 flat angles P-C4'-P energy: -70.919 tors. eta vs tors. theta energy: -136.699 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1638.817989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.817989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.934880 (E_RNA) where: Base-Base interactions energy: -1129.875 where: short stacking energy: -470.994 Base-Backbone interact. energy: 1.452 local terms energy: -513.511566 where: bonds (distance) C4'-P energy: -100.901 bonds (distance) P-C4' energy: -91.612 flat angles C4'-P-C4' energy: -112.660 flat angles P-C4'-P energy: -70.996 tors. eta vs tors. theta energy: -137.342 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1448.029570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.029570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.536137 (E_RNA) where: Base-Base interactions energy: -969.570 where: short stacking energy: -387.952 Base-Backbone interact. energy: 0.503 local terms energy: -485.469451 where: bonds (distance) C4'-P energy: -100.021 bonds (distance) P-C4' energy: -115.178 flat angles C4'-P-C4' energy: -105.975 flat angles P-C4'-P energy: -62.521 tors. eta vs tors. theta energy: -101.775 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2307.305311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.305311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.122041 (E_RNA) where: Base-Base interactions energy: -1603.609 where: short stacking energy: -656.638 Base-Backbone interact. energy: -2.528 local terms energy: -702.984953 where: bonds (distance) C4'-P energy: -106.885 bonds (distance) P-C4' energy: -125.916 flat angles C4'-P-C4' energy: -150.650 flat angles P-C4'-P energy: -104.864 tors. eta vs tors. theta energy: -214.670 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2138.692781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.692781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.920758 (E_RNA) where: Base-Base interactions energy: -1481.860 where: short stacking energy: -615.103 Base-Backbone interact. energy: -2.634 local terms energy: -661.427315 where: bonds (distance) C4'-P energy: -126.888 bonds (distance) P-C4' energy: -115.344 flat angles C4'-P-C4' energy: -139.762 flat angles P-C4'-P energy: -93.398 tors. eta vs tors. theta energy: -186.036 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2174.490116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.490116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.898677 (E_RNA) where: Base-Base interactions energy: -1527.499 where: short stacking energy: -629.823 Base-Backbone interact. energy: 1.386 local terms energy: -650.784949 where: bonds (distance) C4'-P energy: -127.786 bonds (distance) P-C4' energy: -92.088 flat angles C4'-P-C4' energy: -142.693 flat angles P-C4'-P energy: -84.291 tors. eta vs tors. theta energy: -203.927 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2047.457882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.457882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.470943 (E_RNA) where: Base-Base interactions energy: -1399.678 where: short stacking energy: -591.240 Base-Backbone interact. energy: -2.853 local terms energy: -648.939610 where: bonds (distance) C4'-P energy: -123.865 bonds (distance) P-C4' energy: -117.678 flat angles C4'-P-C4' energy: -138.210 flat angles P-C4'-P energy: -87.802 tors. eta vs tors. theta energy: -181.385 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1972.584633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.584633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.877300 (E_RNA) where: Base-Base interactions energy: -1388.630 where: short stacking energy: -563.119 Base-Backbone interact. energy: -0.292 local terms energy: -585.955200 where: bonds (distance) C4'-P energy: -88.712 bonds (distance) P-C4' energy: -119.597 flat angles C4'-P-C4' energy: -117.397 flat angles P-C4'-P energy: -86.360 tors. eta vs tors. theta energy: -173.889 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: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1859.841213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.841213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.442815 (E_RNA) where: Base-Base interactions energy: -1291.390 where: short stacking energy: -549.578 Base-Backbone interact. energy: -3.424 local terms energy: -570.629028 where: bonds (distance) C4'-P energy: -101.371 bonds (distance) P-C4' energy: -91.748 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -82.363 tors. eta vs tors. theta energy: -172.726 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1722.121711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.691586 (E_RNA) where: Base-Base interactions energy: -1188.622 where: short stacking energy: -497.258 Base-Backbone interact. energy: -0.670 local terms energy: -537.399943 where: bonds (distance) C4'-P energy: -91.910 bonds (distance) P-C4' energy: -108.382 flat angles C4'-P-C4' energy: -110.780 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -156.468 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: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1648.790579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.790579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.012109 (E_RNA) where: Base-Base interactions energy: -1129.671 where: short stacking energy: -447.765 Base-Backbone interact. energy: 0.262 local terms energy: -522.603294 where: bonds (distance) C4'-P energy: -87.374 bonds (distance) P-C4' energy: -102.343 flat angles C4'-P-C4' energy: -110.004 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -138.193 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1589.462645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.462645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.765989 (E_RNA) where: Base-Base interactions energy: -1120.704 where: short stacking energy: -453.459 Base-Backbone interact. energy: 8.727 local terms energy: -482.788886 where: bonds (distance) C4'-P energy: -96.416 bonds (distance) P-C4' energy: -90.372 flat angles C4'-P-C4' energy: -111.612 flat angles P-C4'-P energy: -65.284 tors. eta vs tors. theta energy: -119.104 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1491.698847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.698847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.874795 (E_RNA) where: Base-Base interactions energy: -998.813 where: short stacking energy: -419.688 Base-Backbone interact. energy: -1.609 local terms energy: -498.452441 where: bonds (distance) C4'-P energy: -91.742 bonds (distance) P-C4' energy: -98.547 flat angles C4'-P-C4' energy: -118.035 flat angles P-C4'-P energy: -79.192 tors. eta vs tors. theta energy: -110.936 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: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2295.081922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.081922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.677700 (E_RNA) where: Base-Base interactions energy: -1613.897 where: short stacking energy: -690.748 Base-Backbone interact. energy: -0.540 local terms energy: -682.240651 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -113.504 flat angles C4'-P-C4' energy: -137.152 flat angles P-C4'-P energy: -94.697 tors. eta vs tors. theta energy: -205.822 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2162.827321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.827321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.653648 (E_RNA) where: Base-Base interactions energy: -1520.271 where: short stacking energy: -617.380 Base-Backbone interact. energy: -0.660 local terms energy: -648.723108 where: bonds (distance) C4'-P energy: -108.083 bonds (distance) P-C4' energy: -125.308 flat angles C4'-P-C4' energy: -140.513 flat angles P-C4'-P energy: -89.223 tors. eta vs tors. theta energy: -185.597 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2147.490206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.490206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.259669 (E_RNA) where: Base-Base interactions energy: -1491.777 where: short stacking energy: -636.953 Base-Backbone interact. energy: -3.211 local terms energy: -657.271129 where: bonds (distance) C4'-P energy: -104.561 bonds (distance) P-C4' energy: -108.325 flat angles C4'-P-C4' energy: -140.207 flat angles P-C4'-P energy: -92.620 tors. eta vs tors. theta energy: -211.558 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2042.942575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.942575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.117640 (E_RNA) where: Base-Base interactions energy: -1411.325 where: short stacking energy: -574.863 Base-Backbone interact. energy: -2.073 local terms energy: -631.720511 where: bonds (distance) C4'-P energy: -109.998 bonds (distance) P-C4' energy: -101.766 flat angles C4'-P-C4' energy: -142.775 flat angles P-C4'-P energy: -84.050 tors. eta vs tors. theta energy: -193.133 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1943.762865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.762865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.303061 (E_RNA) where: Base-Base interactions energy: -1332.603 where: short stacking energy: -565.907 Base-Backbone interact. energy: -1.490 local terms energy: -612.209829 where: bonds (distance) C4'-P energy: -118.724 bonds (distance) P-C4' energy: -119.057 flat angles C4'-P-C4' energy: -119.607 flat angles P-C4'-P energy: -84.240 tors. eta vs tors. theta energy: -170.582 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: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1878.908576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.908576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.646543 (E_RNA) where: Base-Base interactions energy: -1295.219 where: short stacking energy: -541.411 Base-Backbone interact. energy: -0.598 local terms energy: -585.829854 where: bonds (distance) C4'-P energy: -98.858 bonds (distance) P-C4' energy: -109.586 flat angles C4'-P-C4' energy: -118.689 flat angles P-C4'-P energy: -87.639 tors. eta vs tors. theta energy: -171.057 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1758.569652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.569652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.810479 (E_RNA) where: Base-Base interactions energy: -1203.437 where: short stacking energy: -518.368 Base-Backbone interact. energy: -1.585 local terms energy: -556.788984 where: bonds (distance) C4'-P energy: -90.755 bonds (distance) P-C4' energy: -105.839 flat angles C4'-P-C4' energy: -122.063 flat angles P-C4'-P energy: -64.433 tors. eta vs tors. theta energy: -173.699 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1665.878641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.878641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.157648 (E_RNA) where: Base-Base interactions energy: -1151.625 where: short stacking energy: -478.228 Base-Backbone interact. energy: 0.240 local terms energy: -515.772858 where: bonds (distance) C4'-P energy: -95.546 bonds (distance) P-C4' energy: -93.060 flat angles C4'-P-C4' energy: -114.864 flat angles P-C4'-P energy: -70.425 tors. eta vs tors. theta energy: -141.878 Dist. restrs. and SS energy: 1.279 (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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1538.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.241951 (E_RNA) where: Base-Base interactions energy: -1014.399 where: short stacking energy: -413.623 Base-Backbone interact. energy: -1.341 local terms energy: -531.501540 where: bonds (distance) C4'-P energy: -113.932 bonds (distance) P-C4' energy: -103.947 flat angles C4'-P-C4' energy: -110.558 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -126.459 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1515.325474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.325474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.410831 (E_RNA) where: Base-Base interactions energy: -1038.440 where: short stacking energy: -442.737 Base-Backbone interact. energy: -1.041 local terms energy: -477.930362 where: bonds (distance) C4'-P energy: -91.792 bonds (distance) P-C4' energy: -88.432 flat angles C4'-P-C4' energy: -99.271 flat angles P-C4'-P energy: -61.783 tors. eta vs tors. theta energy: -136.652 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2273.634428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.634428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.723456 (E_RNA) where: Base-Base interactions energy: -1565.802 where: short stacking energy: -639.779 Base-Backbone interact. energy: -0.625 local terms energy: -709.296618 where: bonds (distance) C4'-P energy: -122.077 bonds (distance) P-C4' energy: -124.914 flat angles C4'-P-C4' energy: -140.539 flat angles P-C4'-P energy: -107.836 tors. eta vs tors. theta energy: -213.930 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2197.554627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.554627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.275166 (E_RNA) where: Base-Base interactions energy: -1502.013 where: short stacking energy: -643.886 Base-Backbone interact. energy: -1.399 local terms energy: -696.862526 where: bonds (distance) C4'-P energy: -117.712 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -146.912 flat angles P-C4'-P energy: -102.900 tors. eta vs tors. theta energy: -211.401 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2121.784830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.784830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.959231 (E_RNA) where: Base-Base interactions energy: -1472.960 where: short stacking energy: -600.798 Base-Backbone interact. energy: -4.940 local terms energy: -649.059668 where: bonds (distance) C4'-P energy: -126.966 bonds (distance) P-C4' energy: -128.084 flat angles C4'-P-C4' energy: -132.130 flat angles P-C4'-P energy: -82.724 tors. eta vs tors. theta energy: -179.156 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2030.975086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.975086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.653716 (E_RNA) where: Base-Base interactions energy: -1389.537 where: short stacking energy: -594.704 Base-Backbone interact. energy: -2.752 local terms energy: -641.365183 where: bonds (distance) C4'-P energy: -106.158 bonds (distance) P-C4' energy: -116.413 flat angles C4'-P-C4' energy: -129.875 flat angles P-C4'-P energy: -91.001 tors. eta vs tors. theta energy: -197.918 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1895.767296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.767296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.451235 (E_RNA) where: Base-Base interactions energy: -1327.496 where: short stacking energy: -523.541 Base-Backbone interact. energy: -5.957 local terms energy: -564.997986 where: bonds (distance) C4'-P energy: -103.012 bonds (distance) P-C4' energy: -103.093 flat angles C4'-P-C4' energy: -127.755 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -164.035 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: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1884.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.209821 (E_RNA) where: Base-Base interactions energy: -1292.171 where: short stacking energy: -535.090 Base-Backbone interact. energy: -1.408 local terms energy: -593.630371 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -98.536 flat angles C4'-P-C4' energy: -120.378 flat angles P-C4'-P energy: -79.541 tors. eta vs tors. theta energy: -168.016 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1781.789643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.789643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.017055 (E_RNA) where: Base-Base interactions energy: -1240.181 where: short stacking energy: -519.088 Base-Backbone interact. energy: -2.316 local terms energy: -542.520086 where: bonds (distance) C4'-P energy: -77.150 bonds (distance) P-C4' energy: -110.822 flat angles C4'-P-C4' energy: -109.188 flat angles P-C4'-P energy: -83.173 tors. eta vs tors. theta energy: -162.187 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: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1624.140616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.140616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.599833 (E_RNA) where: Base-Base interactions energy: -1103.669 where: short stacking energy: -449.897 Base-Backbone interact. energy: -1.827 local terms energy: -529.103273 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -107.858 flat angles C4'-P-C4' energy: -128.832 flat angles P-C4'-P energy: -76.483 tors. eta vs tors. theta energy: -135.189 Dist. restrs. and SS energy: 10.459 (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: 245 Temperature: 1.300000 Total energy: -1542.995689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.995689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.127046 (E_RNA) where: Base-Base interactions energy: -1064.167 where: short stacking energy: -440.955 Base-Backbone interact. energy: -3.475 local terms energy: -483.484506 where: bonds (distance) C4'-P energy: -88.200 bonds (distance) P-C4' energy: -90.202 flat angles C4'-P-C4' energy: -117.269 flat angles P-C4'-P energy: -64.189 tors. eta vs tors. theta energy: -123.624 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1498.570860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.570860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.266957 (E_RNA) where: Base-Base interactions energy: -1036.541 where: short stacking energy: -431.404 Base-Backbone interact. energy: -0.101 local terms energy: -471.624263 where: bonds (distance) C4'-P energy: -93.933 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -113.279 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -116.264 Dist. restrs. and SS energy: 9.696 (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: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2274.291160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.291160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.381818 (E_RNA) where: Base-Base interactions energy: -1590.348 where: short stacking energy: -659.765 Base-Backbone interact. energy: 0.702 local terms energy: -686.736497 where: bonds (distance) C4'-P energy: -111.871 bonds (distance) P-C4' energy: -133.589 flat angles C4'-P-C4' energy: -145.944 flat angles P-C4'-P energy: -90.564 tors. eta vs tors. theta energy: -204.769 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2151.659119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.659119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.327416 (E_RNA) where: Base-Base interactions energy: -1467.883 where: short stacking energy: -615.112 Base-Backbone interact. energy: -1.069 local terms energy: -684.375367 where: bonds (distance) C4'-P energy: -124.749 bonds (distance) P-C4' energy: -127.532 flat angles C4'-P-C4' energy: -134.011 flat angles P-C4'-P energy: -99.978 tors. eta vs tors. theta energy: -198.106 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2092.552000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.552000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.725512 (E_RNA) where: Base-Base interactions energy: -1436.988 where: short stacking energy: -618.747 Base-Backbone interact. energy: -2.390 local terms energy: -656.347989 where: bonds (distance) C4'-P energy: -117.526 bonds (distance) P-C4' energy: -92.122 flat angles C4'-P-C4' energy: -142.109 flat angles P-C4'-P energy: -104.069 tors. eta vs tors. theta energy: -200.521 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2045.308131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.308131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.369434 (E_RNA) where: Base-Base interactions energy: -1440.839 where: short stacking energy: -580.581 Base-Backbone interact. energy: 4.608 local terms energy: -612.138510 where: bonds (distance) C4'-P energy: -111.914 bonds (distance) P-C4' energy: -105.617 flat angles C4'-P-C4' energy: -125.848 flat angles P-C4'-P energy: -87.697 tors. eta vs tors. theta energy: -181.062 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1931.776434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.776434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.742732 (E_RNA) where: Base-Base interactions energy: -1339.053 where: short stacking energy: -548.945 Base-Backbone interact. energy: -3.862 local terms energy: -590.827943 where: bonds (distance) C4'-P energy: -107.867 bonds (distance) P-C4' energy: -106.201 flat angles C4'-P-C4' energy: -112.184 flat angles P-C4'-P energy: -87.208 tors. eta vs tors. theta energy: -177.368 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1904.485442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.485442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.895622 (E_RNA) where: Base-Base interactions energy: -1318.960 where: short stacking energy: -546.554 Base-Backbone interact. energy: -0.100 local terms energy: -587.834903 where: bonds (distance) C4'-P energy: -112.509 bonds (distance) P-C4' energy: -96.475 flat angles C4'-P-C4' energy: -125.745 flat angles P-C4'-P energy: -81.166 tors. eta vs tors. theta energy: -171.941 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1729.070478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.070478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.417597 (E_RNA) where: Base-Base interactions energy: -1202.607 where: short stacking energy: -498.034 Base-Backbone interact. energy: 1.428 local terms energy: -533.238458 where: bonds (distance) C4'-P energy: -99.651 bonds (distance) P-C4' energy: -97.390 flat angles C4'-P-C4' energy: -117.630 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -151.293 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: 7 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1720.295708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.295708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.828650 (E_RNA) where: Base-Base interactions energy: -1194.085 where: short stacking energy: -483.404 Base-Backbone interact. energy: 7.797 local terms energy: -537.540964 where: bonds (distance) C4'-P energy: -103.457 bonds (distance) P-C4' energy: -110.971 flat angles C4'-P-C4' energy: -117.189 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -139.379 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: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1584.842213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.842213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.488023 (E_RNA) where: Base-Base interactions energy: -1064.200 where: short stacking energy: -445.954 Base-Backbone interact. energy: -4.582 local terms energy: -520.705435 where: bonds (distance) C4'-P energy: -102.774 bonds (distance) P-C4' energy: -93.307 flat angles C4'-P-C4' energy: -118.251 flat angles P-C4'-P energy: -86.848 tors. eta vs tors. theta energy: -119.526 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1469.913079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.913079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.227206 (E_RNA) where: Base-Base interactions energy: -1027.398 where: short stacking energy: -411.967 Base-Backbone interact. energy: 1.596 local terms energy: -447.424920 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -90.416 flat angles C4'-P-C4' energy: -104.894 flat angles P-C4'-P energy: -71.005 tors. eta vs tors. theta energy: -113.281 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: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2288.507968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.507968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.082797 (E_RNA) where: Base-Base interactions energy: -1581.263 where: short stacking energy: -671.527 Base-Backbone interact. energy: -1.965 local terms energy: -706.855322 where: bonds (distance) C4'-P energy: -115.900 bonds (distance) P-C4' energy: -133.351 flat angles C4'-P-C4' energy: -145.011 flat angles P-C4'-P energy: -96.792 tors. eta vs tors. theta energy: -215.801 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: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2180.034388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.034388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.330729 (E_RNA) where: Base-Base interactions energy: -1496.483 where: short stacking energy: -594.115 Base-Backbone interact. energy: 1.829 local terms energy: -687.676423 where: bonds (distance) C4'-P energy: -122.540 bonds (distance) P-C4' energy: -130.314 flat angles C4'-P-C4' energy: -144.428 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -190.971 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2097.620626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.620626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.493949 (E_RNA) where: Base-Base interactions energy: -1426.543 where: short stacking energy: -605.586 Base-Backbone interact. energy: -1.996 local terms energy: -671.954830 where: bonds (distance) C4'-P energy: -120.871 bonds (distance) P-C4' energy: -115.416 flat angles C4'-P-C4' energy: -146.282 flat angles P-C4'-P energy: -88.409 tors. eta vs tors. theta energy: -200.976 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2074.710091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.710091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.282412 (E_RNA) where: Base-Base interactions energy: -1438.648 where: short stacking energy: -566.684 Base-Backbone interact. energy: -2.619 local terms energy: -639.015907 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -103.022 flat angles C4'-P-C4' energy: -135.783 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -189.322 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: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1918.819893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.819893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.888917 (E_RNA) where: Base-Base interactions energy: -1311.366 where: short stacking energy: -548.720 Base-Backbone interact. energy: -0.813 local terms energy: -608.709526 where: bonds (distance) C4'-P energy: -104.049 bonds (distance) P-C4' energy: -121.760 flat angles C4'-P-C4' energy: -126.541 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -170.887 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1850.708350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.708350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.634540 (E_RNA) where: Base-Base interactions energy: -1290.362 where: short stacking energy: -549.710 Base-Backbone interact. energy: -0.211 local terms energy: -567.061592 where: bonds (distance) C4'-P energy: -75.915 bonds (distance) P-C4' energy: -106.302 flat angles C4'-P-C4' energy: -127.009 flat angles P-C4'-P energy: -86.216 tors. eta vs tors. theta energy: -171.619 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1771.681664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.681664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.557196 (E_RNA) where: Base-Base interactions energy: -1246.002 where: short stacking energy: -528.722 Base-Backbone interact. energy: 2.787 local terms energy: -531.341895 where: bonds (distance) C4'-P energy: -84.970 bonds (distance) P-C4' energy: -93.905 flat angles C4'-P-C4' energy: -125.037 flat angles P-C4'-P energy: -72.580 tors. eta vs tors. theta energy: -154.851 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: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1734.870039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.870039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.939837 (E_RNA) where: Base-Base interactions energy: -1172.757 where: short stacking energy: -505.606 Base-Backbone interact. energy: -1.829 local terms energy: -564.353470 where: bonds (distance) C4'-P energy: -115.009 bonds (distance) P-C4' energy: -97.420 flat angles C4'-P-C4' energy: -121.086 flat angles P-C4'-P energy: -73.798 tors. eta vs tors. theta energy: -157.039 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: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1542.628021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.628021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.518402 (E_RNA) where: Base-Base interactions energy: -1063.620 where: short stacking energy: -441.240 Base-Backbone interact. energy: -2.517 local terms energy: -484.380825 where: bonds (distance) C4'-P energy: -93.616 bonds (distance) P-C4' energy: -101.000 flat angles C4'-P-C4' energy: -104.721 flat angles P-C4'-P energy: -61.603 tors. eta vs tors. theta energy: -123.442 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1513.744359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.744359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.425294 (E_RNA) where: Base-Base interactions energy: -1047.161 where: short stacking energy: -435.208 Base-Backbone interact. energy: -2.827 local terms energy: -474.437189 where: bonds (distance) C4'-P energy: -106.702 bonds (distance) P-C4' energy: -111.336 flat angles C4'-P-C4' energy: -80.974 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -124.247 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2308.526642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.526642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.029326 (E_RNA) where: Base-Base interactions energy: -1592.469 where: short stacking energy: -669.400 Base-Backbone interact. energy: -3.062 local terms energy: -714.498248 where: bonds (distance) C4'-P energy: -122.679 bonds (distance) P-C4' energy: -134.639 flat angles C4'-P-C4' energy: -145.892 flat angles P-C4'-P energy: -99.356 tors. eta vs tors. theta energy: -211.932 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: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2194.816236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.816236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.039822 (E_RNA) where: Base-Base interactions energy: -1519.897 where: short stacking energy: -636.138 Base-Backbone interact. energy: -1.812 local terms energy: -675.330655 where: bonds (distance) C4'-P energy: -107.815 bonds (distance) P-C4' energy: -131.504 flat angles C4'-P-C4' energy: -138.172 flat angles P-C4'-P energy: -90.980 tors. eta vs tors. theta energy: -206.860 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: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2094.515034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.515034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.444954 (E_RNA) where: Base-Base interactions energy: -1433.595 where: short stacking energy: -586.687 Base-Backbone interact. energy: -2.578 local terms energy: -661.272321 where: bonds (distance) C4'-P energy: -117.379 bonds (distance) P-C4' energy: -121.292 flat angles C4'-P-C4' energy: -137.362 flat angles P-C4'-P energy: -94.233 tors. eta vs tors. theta energy: -191.005 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: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2072.784496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.784496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.683173 (E_RNA) where: Base-Base interactions energy: -1439.258 where: short stacking energy: -594.931 Base-Backbone interact. energy: -3.590 local terms energy: -631.835832 where: bonds (distance) C4'-P energy: -125.223 bonds (distance) P-C4' energy: -108.377 flat angles C4'-P-C4' energy: -132.701 flat angles P-C4'-P energy: -81.234 tors. eta vs tors. theta energy: -184.301 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1944.313778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.313778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.425590 (E_RNA) where: Base-Base interactions energy: -1346.150 where: short stacking energy: -542.133 Base-Backbone interact. energy: 1.701 local terms energy: -601.977073 where: bonds (distance) C4'-P energy: -117.931 bonds (distance) P-C4' energy: -100.840 flat angles C4'-P-C4' energy: -119.588 flat angles P-C4'-P energy: -93.345 tors. eta vs tors. theta energy: -170.273 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1933.685504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.685504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.260436 (E_RNA) where: Base-Base interactions energy: -1350.391 where: short stacking energy: -576.351 Base-Backbone interact. energy: -3.511 local terms energy: -582.358602 where: bonds (distance) C4'-P energy: -104.867 bonds (distance) P-C4' energy: -94.333 flat angles C4'-P-C4' energy: -125.179 flat angles P-C4'-P energy: -75.120 tors. eta vs tors. theta energy: -182.860 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1759.233409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.233409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.096118 (E_RNA) where: Base-Base interactions energy: -1196.857 where: short stacking energy: -498.498 Base-Backbone interact. energy: -2.425 local terms energy: -562.814473 where: bonds (distance) C4'-P energy: -119.734 bonds (distance) P-C4' energy: -101.829 flat angles C4'-P-C4' energy: -112.446 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -150.556 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1692.913895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.913895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.964508 (E_RNA) where: Base-Base interactions energy: -1163.586 where: short stacking energy: -466.654 Base-Backbone interact. energy: -0.305 local terms energy: -539.073423 where: bonds (distance) C4'-P energy: -98.691 bonds (distance) P-C4' energy: -99.875 flat angles C4'-P-C4' energy: -118.152 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: -151.112 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1544.356907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.356907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.912196 (E_RNA) where: Base-Base interactions energy: -1055.269 where: short stacking energy: -438.044 Base-Backbone interact. energy: -1.301 local terms energy: -493.342238 where: bonds (distance) C4'-P energy: -94.543 bonds (distance) P-C4' energy: -90.088 flat angles C4'-P-C4' energy: -108.016 flat angles P-C4'-P energy: -72.195 tors. eta vs tors. theta energy: -128.501 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1523.918530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.918530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.082251 (E_RNA) where: Base-Base interactions energy: -1040.660 where: short stacking energy: -422.406 Base-Backbone interact. energy: 0.712 local terms energy: -487.133771 where: bonds (distance) C4'-P energy: -86.440 bonds (distance) P-C4' energy: -75.385 flat angles C4'-P-C4' energy: -115.666 flat angles P-C4'-P energy: -91.796 tors. eta vs tors. theta energy: -117.846 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2286.781629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.781629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.894093 (E_RNA) where: Base-Base interactions energy: -1571.407 where: short stacking energy: -677.318 Base-Backbone interact. energy: -5.143 local terms energy: -712.343869 where: bonds (distance) C4'-P energy: -127.337 bonds (distance) P-C4' energy: -127.213 flat angles C4'-P-C4' energy: -151.285 flat angles P-C4'-P energy: -91.803 tors. eta vs tors. theta energy: -214.706 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2188.668005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.668005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.737800 (E_RNA) where: Base-Base interactions energy: -1518.624 where: short stacking energy: -608.873 Base-Backbone interact. energy: -0.031 local terms energy: -673.083052 where: bonds (distance) C4'-P energy: -111.580 bonds (distance) P-C4' energy: -129.364 flat angles C4'-P-C4' energy: -133.280 flat angles P-C4'-P energy: -95.855 tors. eta vs tors. theta energy: -203.004 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2100.690905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.690905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.184518 (E_RNA) where: Base-Base interactions energy: -1445.547 where: short stacking energy: -595.531 Base-Backbone interact. energy: -2.178 local terms energy: -656.459732 where: bonds (distance) C4'-P energy: -116.030 bonds (distance) P-C4' energy: -125.135 flat angles C4'-P-C4' energy: -140.889 flat angles P-C4'-P energy: -92.296 tors. eta vs tors. theta energy: -182.109 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: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2016.026904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.026904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.330262 (E_RNA) where: Base-Base interactions energy: -1404.781 where: short stacking energy: -567.148 Base-Backbone interact. energy: 0.275 local terms energy: -614.823636 where: bonds (distance) C4'-P energy: -109.226 bonds (distance) P-C4' energy: -118.345 flat angles C4'-P-C4' energy: -134.712 flat angles P-C4'-P energy: -76.959 tors. eta vs tors. theta energy: -175.581 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1951.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.872859 (E_RNA) where: Base-Base interactions energy: -1346.869 where: short stacking energy: -554.061 Base-Backbone interact. energy: -1.584 local terms energy: -605.420638 where: bonds (distance) C4'-P energy: -111.534 bonds (distance) P-C4' energy: -102.466 flat angles C4'-P-C4' energy: -147.667 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -174.067 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1902.472755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.472755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.339697 (E_RNA) where: Base-Base interactions energy: -1304.745 where: short stacking energy: -553.304 Base-Backbone interact. energy: -2.015 local terms energy: -598.579820 where: bonds (distance) C4'-P energy: -99.948 bonds (distance) P-C4' energy: -113.061 flat angles C4'-P-C4' energy: -140.979 flat angles P-C4'-P energy: -61.493 tors. eta vs tors. theta energy: -183.099 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1790.396091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.396091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.436876 (E_RNA) where: Base-Base interactions energy: -1231.343 where: short stacking energy: -524.677 Base-Backbone interact. energy: -3.364 local terms energy: -559.729256 where: bonds (distance) C4'-P energy: -92.341 bonds (distance) P-C4' energy: -101.932 flat angles C4'-P-C4' energy: -122.669 flat angles P-C4'-P energy: -77.420 tors. eta vs tors. theta energy: -165.368 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: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1690.654184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.654184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.448963 (E_RNA) where: Base-Base interactions energy: -1198.145 where: short stacking energy: -501.798 Base-Backbone interact. energy: -1.581 local terms energy: -493.722951 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -99.368 flat angles C4'-P-C4' energy: -126.162 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -142.481 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1497.043964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.043964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.005661 (E_RNA) where: Base-Base interactions energy: -1025.281 where: short stacking energy: -403.038 Base-Backbone interact. energy: 1.681 local terms energy: -481.405547 where: bonds (distance) C4'-P energy: -107.458 bonds (distance) P-C4' energy: -98.704 flat angles C4'-P-C4' energy: -103.081 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -111.085 Dist. restrs. and SS energy: 7.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1509.019284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.019284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.858550 (E_RNA) where: Base-Base interactions energy: -1036.847 where: short stacking energy: -409.145 Base-Backbone interact. energy: 0.714 local terms energy: -478.725967 where: bonds (distance) C4'-P energy: -98.041 bonds (distance) P-C4' energy: -92.214 flat angles C4'-P-C4' energy: -109.594 flat angles P-C4'-P energy: -64.022 tors. eta vs tors. theta energy: -114.855 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2278.930246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.930246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.090019 (E_RNA) where: Base-Base interactions energy: -1600.635 where: short stacking energy: -654.668 Base-Backbone interact. energy: -1.631 local terms energy: -678.823120 where: bonds (distance) C4'-P energy: -117.006 bonds (distance) P-C4' energy: -126.756 flat angles C4'-P-C4' energy: -136.746 flat angles P-C4'-P energy: -98.562 tors. eta vs tors. theta energy: -199.754 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2175.951274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.951274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.788219 (E_RNA) where: Base-Base interactions energy: -1497.991 where: short stacking energy: -618.995 Base-Backbone interact. energy: -0.057 local terms energy: -681.740106 where: bonds (distance) C4'-P energy: -123.052 bonds (distance) P-C4' energy: -120.932 flat angles C4'-P-C4' energy: -138.914 flat angles P-C4'-P energy: -94.633 tors. eta vs tors. theta energy: -204.209 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2086.720636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.720636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.743335 (E_RNA) where: Base-Base interactions energy: -1421.060 where: short stacking energy: -600.334 Base-Backbone interact. energy: -2.471 local terms energy: -666.212626 where: bonds (distance) C4'-P energy: -121.059 bonds (distance) P-C4' energy: -117.638 flat angles C4'-P-C4' energy: -141.987 flat angles P-C4'-P energy: -83.171 tors. eta vs tors. theta energy: -202.358 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2036.104248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.104248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.027574 (E_RNA) where: Base-Base interactions energy: -1400.685 where: short stacking energy: -581.237 Base-Backbone interact. energy: -0.078 local terms energy: -638.264701 where: bonds (distance) C4'-P energy: -108.690 bonds (distance) P-C4' energy: -125.189 flat angles C4'-P-C4' energy: -138.652 flat angles P-C4'-P energy: -87.974 tors. eta vs tors. theta energy: -177.761 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1964.479126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.479126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.710883 (E_RNA) where: Base-Base interactions energy: -1345.247 where: short stacking energy: -561.597 Base-Backbone interact. energy: -2.168 local terms energy: -619.295597 where: bonds (distance) C4'-P energy: -113.101 bonds (distance) P-C4' energy: -117.476 flat angles C4'-P-C4' energy: -120.135 flat angles P-C4'-P energy: -90.120 tors. eta vs tors. theta energy: -178.463 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1856.855968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.855968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.374034 (E_RNA) where: Base-Base interactions energy: -1291.800 where: short stacking energy: -542.053 Base-Backbone interact. energy: -4.217 local terms energy: -563.357011 where: bonds (distance) C4'-P energy: -99.579 bonds (distance) P-C4' energy: -108.387 flat angles C4'-P-C4' energy: -119.074 flat angles P-C4'-P energy: -73.139 tors. eta vs tors. theta energy: -163.178 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: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1745.143627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.143627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.231556 (E_RNA) where: Base-Base interactions energy: -1192.439 where: short stacking energy: -483.043 Base-Backbone interact. energy: -0.389 local terms energy: -554.403752 where: bonds (distance) C4'-P energy: -111.974 bonds (distance) P-C4' energy: -99.513 flat angles C4'-P-C4' energy: -129.867 flat angles P-C4'-P energy: -77.092 tors. eta vs tors. theta energy: -135.958 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1650.900640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.900640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.285311 (E_RNA) where: Base-Base interactions energy: -1118.581 where: short stacking energy: -474.094 Base-Backbone interact. energy: -2.006 local terms energy: -532.697768 where: bonds (distance) C4'-P energy: -109.569 bonds (distance) P-C4' energy: -99.870 flat angles C4'-P-C4' energy: -114.328 flat angles P-C4'-P energy: -65.553 tors. eta vs tors. theta energy: -143.377 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1579.492925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.492925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.873913 (E_RNA) where: Base-Base interactions energy: -1074.637 where: short stacking energy: -443.006 Base-Backbone interact. energy: 4.335 local terms energy: -512.572628 where: bonds (distance) C4'-P energy: -108.007 bonds (distance) P-C4' energy: -89.595 flat angles C4'-P-C4' energy: -113.345 flat angles P-C4'-P energy: -77.308 tors. eta vs tors. theta energy: -124.318 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1473.862999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.862999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.706411 (E_RNA) where: Base-Base interactions energy: -1010.396 where: short stacking energy: -393.408 Base-Backbone interact. energy: -1.995 local terms energy: -471.316096 where: bonds (distance) C4'-P energy: -95.213 bonds (distance) P-C4' energy: -78.955 flat angles C4'-P-C4' energy: -117.214 flat angles P-C4'-P energy: -64.422 tors. eta vs tors. theta energy: -115.513 Dist. restrs. and SS energy: 9.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2271.979001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.979001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.248181 (E_RNA) where: Base-Base interactions energy: -1561.667 where: short stacking energy: -646.942 Base-Backbone interact. energy: -1.372 local terms energy: -712.208624 where: bonds (distance) C4'-P energy: -125.274 bonds (distance) P-C4' energy: -130.026 flat angles C4'-P-C4' energy: -136.685 flat angles P-C4'-P energy: -109.969 tors. eta vs tors. theta energy: -210.254 Dist. restrs. and SS energy: 3.269 (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: 251 Temperature: 0.950000 Total energy: -2161.916371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.916371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.769991 (E_RNA) where: Base-Base interactions energy: -1478.400 where: short stacking energy: -616.960 Base-Backbone interact. energy: -2.035 local terms energy: -683.334315 where: bonds (distance) C4'-P energy: -125.353 bonds (distance) P-C4' energy: -123.070 flat angles C4'-P-C4' energy: -141.778 flat angles P-C4'-P energy: -83.462 tors. eta vs tors. theta energy: -209.671 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2086.278423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.278423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.547127 (E_RNA) where: Base-Base interactions energy: -1442.463 where: short stacking energy: -611.837 Base-Backbone interact. energy: 0.309 local terms energy: -646.393757 where: bonds (distance) C4'-P energy: -121.130 bonds (distance) P-C4' energy: -95.790 flat angles C4'-P-C4' energy: -141.798 flat angles P-C4'-P energy: -93.335 tors. eta vs tors. theta energy: -194.342 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: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2030.130928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.130928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.498210 (E_RNA) where: Base-Base interactions energy: -1389.713 where: short stacking energy: -579.655 Base-Backbone interact. energy: -1.968 local terms energy: -640.817256 where: bonds (distance) C4'-P energy: -113.855 bonds (distance) P-C4' energy: -120.081 flat angles C4'-P-C4' energy: -135.451 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -183.105 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2004.129587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.129587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.124803 (E_RNA) where: Base-Base interactions energy: -1394.513 where: short stacking energy: -580.358 Base-Backbone interact. energy: -0.491 local terms energy: -611.121018 where: bonds (distance) C4'-P energy: -108.908 bonds (distance) P-C4' energy: -105.805 flat angles C4'-P-C4' energy: -135.106 flat angles P-C4'-P energy: -77.101 tors. eta vs tors. theta energy: -184.200 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1862.470865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.470865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.450015 (E_RNA) where: Base-Base interactions energy: -1310.266 where: short stacking energy: -535.049 Base-Backbone interact. energy: 2.345 local terms energy: -558.528934 where: bonds (distance) C4'-P energy: -87.131 bonds (distance) P-C4' energy: -81.644 flat angles C4'-P-C4' energy: -142.814 flat angles P-C4'-P energy: -80.197 tors. eta vs tors. theta energy: -166.743 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: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1740.759325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.759325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.560932 (E_RNA) where: Base-Base interactions energy: -1206.112 where: short stacking energy: -501.929 Base-Backbone interact. energy: -1.636 local terms energy: -539.813067 where: bonds (distance) C4'-P energy: -96.746 bonds (distance) P-C4' energy: -99.528 flat angles C4'-P-C4' energy: -117.599 flat angles P-C4'-P energy: -75.857 tors. eta vs tors. theta energy: -150.081 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1662.085321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.085321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.054162 (E_RNA) where: Base-Base interactions energy: -1138.920 where: short stacking energy: -476.934 Base-Backbone interact. energy: 1.776 local terms energy: -529.910290 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -109.670 flat angles C4'-P-C4' energy: -122.062 flat angles P-C4'-P energy: -78.082 tors. eta vs tors. theta energy: -131.957 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1550.256849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.256849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.671399 (E_RNA) where: Base-Base interactions energy: -1080.505 where: short stacking energy: -438.977 Base-Backbone interact. energy: -1.242 local terms energy: -470.924914 where: bonds (distance) C4'-P energy: -86.518 bonds (distance) P-C4' energy: -97.627 flat angles C4'-P-C4' energy: -109.979 flat angles P-C4'-P energy: -52.473 tors. eta vs tors. theta energy: -124.327 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1441.068436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.068436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.142850 (E_RNA) where: Base-Base interactions energy: -995.653 where: short stacking energy: -412.502 Base-Backbone interact. energy: -2.197 local terms energy: -458.292497 where: bonds (distance) C4'-P energy: -90.574 bonds (distance) P-C4' energy: -90.140 flat angles C4'-P-C4' energy: -97.134 flat angles P-C4'-P energy: -65.088 tors. eta vs tors. theta energy: -115.355 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2268.393868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.393868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.309572 (E_RNA) where: Base-Base interactions energy: -1575.184 where: short stacking energy: -664.221 Base-Backbone interact. energy: -2.344 local terms energy: -693.781962 where: bonds (distance) C4'-P energy: -120.585 bonds (distance) P-C4' energy: -127.950 flat angles C4'-P-C4' energy: -143.470 flat angles P-C4'-P energy: -93.184 tors. eta vs tors. theta energy: -208.592 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2176.159686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.159686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.076401 (E_RNA) where: Base-Base interactions energy: -1493.279 where: short stacking energy: -639.322 Base-Backbone interact. energy: 0.323 local terms energy: -685.120413 where: bonds (distance) C4'-P energy: -112.274 bonds (distance) P-C4' energy: -132.481 flat angles C4'-P-C4' energy: -144.132 flat angles P-C4'-P energy: -87.846 tors. eta vs tors. theta energy: -208.387 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2110.435314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.435314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.960198 (E_RNA) where: Base-Base interactions energy: -1450.474 where: short stacking energy: -601.048 Base-Backbone interact. energy: -2.127 local terms energy: -660.358918 where: bonds (distance) C4'-P energy: -113.666 bonds (distance) P-C4' energy: -122.178 flat angles C4'-P-C4' energy: -145.041 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -187.854 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: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2053.168571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.168571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.044195 (E_RNA) where: Base-Base interactions energy: -1435.317 where: short stacking energy: -573.680 Base-Backbone interact. energy: -0.857 local terms energy: -619.869844 where: bonds (distance) C4'-P energy: -122.364 bonds (distance) P-C4' energy: -109.025 flat angles C4'-P-C4' energy: -133.259 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -170.284 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: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1953.150040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.150040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.382048 (E_RNA) where: Base-Base interactions energy: -1349.338 where: short stacking energy: -558.383 Base-Backbone interact. energy: -1.245 local terms energy: -604.798678 where: bonds (distance) C4'-P energy: -115.614 bonds (distance) P-C4' energy: -87.839 flat angles C4'-P-C4' energy: -146.837 flat angles P-C4'-P energy: -76.464 tors. eta vs tors. theta energy: -178.045 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1875.568973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.568973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.067447 (E_RNA) where: Base-Base interactions energy: -1307.502 where: short stacking energy: -553.786 Base-Backbone interact. energy: -2.286 local terms energy: -568.279805 where: bonds (distance) C4'-P energy: -91.088 bonds (distance) P-C4' energy: -95.800 flat angles C4'-P-C4' energy: -124.772 flat angles P-C4'-P energy: -86.336 tors. eta vs tors. theta energy: -170.284 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. 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: -1746.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.128011 (E_RNA) where: Base-Base interactions energy: -1219.778 where: short stacking energy: -502.860 Base-Backbone interact. energy: -0.749 local terms energy: -528.600809 where: bonds (distance) C4'-P energy: -102.087 bonds (distance) P-C4' energy: -98.583 flat angles C4'-P-C4' energy: -115.471 flat angles P-C4'-P energy: -58.129 tors. eta vs tors. theta energy: -154.331 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1684.024552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.024552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.425946 (E_RNA) where: Base-Base interactions energy: -1147.536 where: short stacking energy: -489.570 Base-Backbone interact. energy: -0.805 local terms energy: -542.085463 where: bonds (distance) C4'-P energy: -89.261 bonds (distance) P-C4' energy: -112.855 flat angles C4'-P-C4' energy: -129.997 flat angles P-C4'-P energy: -71.776 tors. eta vs tors. theta energy: -138.196 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1558.760670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.760670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.712325 (E_RNA) where: Base-Base interactions energy: -1077.344 where: short stacking energy: -455.046 Base-Backbone interact. energy: -1.677 local terms energy: -483.691436 where: bonds (distance) C4'-P energy: -86.014 bonds (distance) P-C4' energy: -99.791 flat angles C4'-P-C4' energy: -103.162 flat angles P-C4'-P energy: -78.016 tors. eta vs tors. theta energy: -116.709 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1481.379360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.379360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.061825 (E_RNA) where: Base-Base interactions energy: -1020.179 where: short stacking energy: -411.127 Base-Backbone interact. energy: -1.498 local terms energy: -468.384717 where: bonds (distance) C4'-P energy: -108.593 bonds (distance) P-C4' energy: -95.704 flat angles C4'-P-C4' energy: -96.872 flat angles P-C4'-P energy: -63.277 tors. eta vs tors. theta energy: -103.939 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: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2291.628004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.628004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.760608 (E_RNA) where: Base-Base interactions energy: -1607.902 where: short stacking energy: -676.740 Base-Backbone interact. energy: -0.796 local terms energy: -685.062622 where: bonds (distance) C4'-P energy: -106.103 bonds (distance) P-C4' energy: -124.917 flat angles C4'-P-C4' energy: -146.164 flat angles P-C4'-P energy: -99.680 tors. eta vs tors. theta energy: -208.199 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: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2172.237658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.237658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.395493 (E_RNA) where: Base-Base interactions energy: -1494.692 where: short stacking energy: -621.960 Base-Backbone interact. energy: -1.201 local terms energy: -678.501909 where: bonds (distance) C4'-P energy: -116.625 bonds (distance) P-C4' energy: -122.674 flat angles C4'-P-C4' energy: -141.557 flat angles P-C4'-P energy: -90.771 tors. eta vs tors. theta energy: -206.875 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2093.419050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.419050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.321987 (E_RNA) where: Base-Base interactions energy: -1444.868 where: short stacking energy: -605.771 Base-Backbone interact. energy: -0.649 local terms energy: -651.804226 where: bonds (distance) C4'-P energy: -104.464 bonds (distance) P-C4' energy: -118.784 flat angles C4'-P-C4' energy: -139.896 flat angles P-C4'-P energy: -95.822 tors. eta vs tors. theta energy: -192.837 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2022.840730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.840730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.683555 (E_RNA) where: Base-Base interactions energy: -1392.856 where: short stacking energy: -587.482 Base-Backbone interact. energy: -4.080 local terms energy: -628.747607 where: bonds (distance) C4'-P energy: -105.111 bonds (distance) P-C4' energy: -111.823 flat angles C4'-P-C4' energy: -136.087 flat angles P-C4'-P energy: -99.100 tors. eta vs tors. theta energy: -176.627 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: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1979.841351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.841351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.952053 (E_RNA) where: Base-Base interactions energy: -1374.571 where: short stacking energy: -569.652 Base-Backbone interact. energy: -2.286 local terms energy: -606.095349 where: bonds (distance) C4'-P energy: -90.741 bonds (distance) P-C4' energy: -112.407 flat angles C4'-P-C4' energy: -128.683 flat angles P-C4'-P energy: -86.175 tors. eta vs tors. theta energy: -188.089 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1891.426525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.426525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.501386 (E_RNA) where: Base-Base interactions energy: -1299.223 where: short stacking energy: -541.573 Base-Backbone interact. energy: 1.602 local terms energy: -596.879960 where: bonds (distance) C4'-P energy: -103.248 bonds (distance) P-C4' energy: -109.877 flat angles C4'-P-C4' energy: -124.008 flat angles P-C4'-P energy: -87.396 tors. eta vs tors. theta energy: -172.352 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: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1769.475370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.475370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.104538 (E_RNA) where: Base-Base interactions energy: -1234.535 where: short stacking energy: -494.226 Base-Backbone interact. energy: -0.874 local terms energy: -540.695546 where: bonds (distance) C4'-P energy: -95.361 bonds (distance) P-C4' energy: -99.841 flat angles C4'-P-C4' energy: -112.896 flat angles P-C4'-P energy: -74.834 tors. eta vs tors. theta energy: -157.762 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1620.150245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.150245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.742114 (E_RNA) where: Base-Base interactions energy: -1094.314 where: short stacking energy: -460.015 Base-Backbone interact. energy: -4.219 local terms energy: -532.209830 where: bonds (distance) C4'-P energy: -105.580 bonds (distance) P-C4' energy: -95.106 flat angles C4'-P-C4' energy: -123.642 flat angles P-C4'-P energy: -77.651 tors. eta vs tors. theta energy: -130.230 Dist. restrs. and SS energy: 10.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1576.632071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.632071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.835280 (E_RNA) where: Base-Base interactions energy: -1064.347 where: short stacking energy: -461.511 Base-Backbone interact. energy: -1.013 local terms energy: -521.475207 where: bonds (distance) C4'-P energy: -100.553 bonds (distance) P-C4' energy: -100.793 flat angles C4'-P-C4' energy: -113.868 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -145.684 Dist. restrs. and SS energy: 10.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1493.440740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.440740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.926184 (E_RNA) where: Base-Base interactions energy: -1021.248 where: short stacking energy: -411.811 Base-Backbone interact. energy: 0.139 local terms energy: -478.817138 where: bonds (distance) C4'-P energy: -109.255 bonds (distance) P-C4' energy: -92.664 flat angles C4'-P-C4' energy: -104.208 flat angles P-C4'-P energy: -50.054 tors. eta vs tors. theta energy: -122.637 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2287.700353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.700353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.312329 (E_RNA) where: Base-Base interactions energy: -1593.585 where: short stacking energy: -673.574 Base-Backbone interact. energy: -0.267 local terms energy: -695.459862 where: bonds (distance) C4'-P energy: -120.715 bonds (distance) P-C4' energy: -128.377 flat angles C4'-P-C4' energy: -143.383 flat angles P-C4'-P energy: -103.398 tors. eta vs tors. theta energy: -199.587 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: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2177.080318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.080318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.130078 (E_RNA) where: Base-Base interactions energy: -1486.904 where: short stacking energy: -624.242 Base-Backbone interact. energy: -2.540 local terms energy: -691.685973 where: bonds (distance) C4'-P energy: -115.479 bonds (distance) P-C4' energy: -134.783 flat angles C4'-P-C4' energy: -139.982 flat angles P-C4'-P energy: -96.704 tors. eta vs tors. theta energy: -204.738 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2096.863614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.863614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.358725 (E_RNA) where: Base-Base interactions energy: -1458.371 where: short stacking energy: -606.977 Base-Backbone interact. energy: -2.623 local terms energy: -638.363878 where: bonds (distance) C4'-P energy: -110.544 bonds (distance) P-C4' energy: -120.964 flat angles C4'-P-C4' energy: -140.272 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -195.177 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1997.429541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.429541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.996301 (E_RNA) where: Base-Base interactions energy: -1415.596 where: short stacking energy: -548.670 Base-Backbone interact. energy: -2.743 local terms energy: -580.656671 where: bonds (distance) C4'-P energy: -105.151 bonds (distance) P-C4' energy: -101.459 flat angles C4'-P-C4' energy: -138.730 flat angles P-C4'-P energy: -74.548 tors. eta vs tors. theta energy: -160.768 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1910.198133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.198133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.091667 (E_RNA) where: Base-Base interactions energy: -1298.733 where: short stacking energy: -549.990 Base-Backbone interact. energy: -3.566 local terms energy: -610.792313 where: bonds (distance) C4'-P energy: -110.953 bonds (distance) P-C4' energy: -116.629 flat angles C4'-P-C4' energy: -126.568 flat angles P-C4'-P energy: -80.455 tors. eta vs tors. theta energy: -176.187 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: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1919.520555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.520555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.714673 (E_RNA) where: Base-Base interactions energy: -1325.403 where: short stacking energy: -526.228 Base-Backbone interact. energy: 0.188 local terms energy: -596.499399 where: bonds (distance) C4'-P energy: -91.693 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -135.807 flat angles P-C4'-P energy: -83.704 tors. eta vs tors. theta energy: -166.173 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1686.931168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.931168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.707636 (E_RNA) where: Base-Base interactions energy: -1152.002 where: short stacking energy: -475.654 Base-Backbone interact. energy: -1.282 local terms energy: -535.423429 where: bonds (distance) C4'-P energy: -103.748 bonds (distance) P-C4' energy: -96.008 flat angles C4'-P-C4' energy: -103.523 flat angles P-C4'-P energy: -88.558 tors. eta vs tors. theta energy: -143.587 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: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1684.206410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.206410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.889859 (E_RNA) where: Base-Base interactions energy: -1150.722 where: short stacking energy: -488.829 Base-Backbone interact. energy: 3.071 local terms energy: -542.239218 where: bonds (distance) C4'-P energy: -91.350 bonds (distance) P-C4' energy: -94.346 flat angles C4'-P-C4' energy: -130.548 flat angles P-C4'-P energy: -67.956 tors. eta vs tors. theta energy: -158.040 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1576.024065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.024065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.535717 (E_RNA) where: Base-Base interactions energy: -1085.648 where: short stacking energy: -465.985 Base-Backbone interact. energy: -3.246 local terms energy: -500.641242 where: bonds (distance) C4'-P energy: -108.626 bonds (distance) P-C4' energy: -95.890 flat angles C4'-P-C4' energy: -102.304 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -137.059 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1463.070014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.070014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.244214 (E_RNA) where: Base-Base interactions energy: -1006.554 where: short stacking energy: -412.670 Base-Backbone interact. energy: 0.193 local terms energy: -462.883633 where: bonds (distance) C4'-P energy: -77.744 bonds (distance) P-C4' energy: -103.031 flat angles C4'-P-C4' energy: -109.929 flat angles P-C4'-P energy: -68.236 tors. eta vs tors. theta energy: -103.943 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2305.425654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.425654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.344904 (E_RNA) where: Base-Base interactions energy: -1610.183 where: short stacking energy: -665.011 Base-Backbone interact. energy: -2.197 local terms energy: -694.964669 where: bonds (distance) C4'-P energy: -115.009 bonds (distance) P-C4' energy: -128.351 flat angles C4'-P-C4' energy: -152.296 flat angles P-C4'-P energy: -99.159 tors. eta vs tors. theta energy: -200.149 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2166.450382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.450382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.768662 (E_RNA) where: Base-Base interactions energy: -1483.716 where: short stacking energy: -624.947 Base-Backbone interact. energy: -3.479 local terms energy: -681.574210 where: bonds (distance) C4'-P energy: -127.107 bonds (distance) P-C4' energy: -118.336 flat angles C4'-P-C4' energy: -134.293 flat angles P-C4'-P energy: -103.260 tors. eta vs tors. theta energy: -198.579 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: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2105.817609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.817609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.456597 (E_RNA) where: Base-Base interactions energy: -1460.238 where: short stacking energy: -608.855 Base-Backbone interact. energy: -2.965 local terms energy: -645.253759 where: bonds (distance) C4'-P energy: -101.461 bonds (distance) P-C4' energy: -116.204 flat angles C4'-P-C4' energy: -141.944 flat angles P-C4'-P energy: -94.647 tors. eta vs tors. theta energy: -190.998 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1986.328433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.065595 (E_RNA) where: Base-Base interactions energy: -1383.245 where: short stacking energy: -553.146 Base-Backbone interact. energy: 5.846 local terms energy: -612.666708 where: bonds (distance) C4'-P energy: -112.912 bonds (distance) P-C4' energy: -125.665 flat angles C4'-P-C4' energy: -113.210 flat angles P-C4'-P energy: -91.466 tors. eta vs tors. theta energy: -169.414 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1944.259266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.259266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.223883 (E_RNA) where: Base-Base interactions energy: -1349.130 where: short stacking energy: -561.046 Base-Backbone interact. energy: -1.249 local terms energy: -595.845515 where: bonds (distance) C4'-P energy: -102.831 bonds (distance) P-C4' energy: -106.613 flat angles C4'-P-C4' energy: -129.555 flat angles P-C4'-P energy: -82.097 tors. eta vs tors. theta energy: -174.749 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1885.560302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.560302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.920130 (E_RNA) where: Base-Base interactions energy: -1285.402 where: short stacking energy: -518.111 Base-Backbone interact. energy: -2.563 local terms energy: -599.955090 where: bonds (distance) C4'-P energy: -117.989 bonds (distance) P-C4' energy: -114.537 flat angles C4'-P-C4' energy: -121.056 flat angles P-C4'-P energy: -80.584 tors. eta vs tors. theta energy: -165.789 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1681.631199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.631199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.294901 (E_RNA) where: Base-Base interactions energy: -1162.317 where: short stacking energy: -462.356 Base-Backbone interact. energy: 0.225 local terms energy: -523.203296 where: bonds (distance) C4'-P energy: -93.517 bonds (distance) P-C4' energy: -92.758 flat angles C4'-P-C4' energy: -118.363 flat angles P-C4'-P energy: -91.042 tors. eta vs tors. theta energy: -127.523 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1739.864791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.864791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.991438 (E_RNA) where: Base-Base interactions energy: -1161.363 where: short stacking energy: -484.781 Base-Backbone interact. energy: -2.254 local terms energy: -581.373557 where: bonds (distance) C4'-P energy: -112.421 bonds (distance) P-C4' energy: -116.576 flat angles C4'-P-C4' energy: -123.062 flat angles P-C4'-P energy: -60.586 tors. eta vs tors. theta energy: -168.729 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1593.511057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.511057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.066397 (E_RNA) where: Base-Base interactions energy: -1090.583 where: short stacking energy: -460.335 Base-Backbone interact. energy: -3.351 local terms energy: -508.132224 where: bonds (distance) C4'-P energy: -103.781 bonds (distance) P-C4' energy: -99.015 flat angles C4'-P-C4' energy: -104.425 flat angles P-C4'-P energy: -69.977 tors. eta vs tors. theta energy: -130.936 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1471.009909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.009909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.177284 (E_RNA) where: Base-Base interactions energy: -994.555 where: short stacking energy: -395.185 Base-Backbone interact. energy: 1.497 local terms energy: -489.119156 where: bonds (distance) C4'-P energy: -94.971 bonds (distance) P-C4' energy: -85.420 flat angles C4'-P-C4' energy: -122.783 flat angles P-C4'-P energy: -76.494 tors. eta vs tors. theta energy: -109.451 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2295.095851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.095851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.574887 (E_RNA) where: Base-Base interactions energy: -1583.769 where: short stacking energy: -679.750 Base-Backbone interact. energy: -1.234 local terms energy: -712.571742 where: bonds (distance) C4'-P energy: -131.589 bonds (distance) P-C4' energy: -121.300 flat angles C4'-P-C4' energy: -153.892 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -208.934 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2168.453501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.453501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.672167 (E_RNA) where: Base-Base interactions energy: -1503.053 where: short stacking energy: -634.592 Base-Backbone interact. energy: -1.856 local terms energy: -666.763871 where: bonds (distance) C4'-P energy: -135.787 bonds (distance) P-C4' energy: -95.099 flat angles C4'-P-C4' energy: -130.569 flat angles P-C4'-P energy: -105.776 tors. eta vs tors. theta energy: -199.533 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2080.349360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.349360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.759889 (E_RNA) where: Base-Base interactions energy: -1421.503 where: short stacking energy: -605.250 Base-Backbone interact. energy: -2.228 local terms energy: -662.028204 where: bonds (distance) C4'-P energy: -113.525 bonds (distance) P-C4' energy: -120.645 flat angles C4'-P-C4' energy: -142.561 flat angles P-C4'-P energy: -86.123 tors. eta vs tors. theta energy: -199.174 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2022.467752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.467752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.476785 (E_RNA) where: Base-Base interactions energy: -1402.797 where: short stacking energy: -572.885 Base-Backbone interact. energy: -2.020 local terms energy: -621.659489 where: bonds (distance) C4'-P energy: -108.057 bonds (distance) P-C4' energy: -116.111 flat angles C4'-P-C4' energy: -129.490 flat angles P-C4'-P energy: -94.153 tors. eta vs tors. theta energy: -173.848 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: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1933.939633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.939633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.445459 (E_RNA) where: Base-Base interactions energy: -1323.892 where: short stacking energy: -557.903 Base-Backbone interact. energy: -3.715 local terms energy: -609.838202 where: bonds (distance) C4'-P energy: -112.541 bonds (distance) P-C4' energy: -116.391 flat angles C4'-P-C4' energy: -137.000 flat angles P-C4'-P energy: -70.631 tors. eta vs tors. theta energy: -173.275 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1883.338158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.338158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.310659 (E_RNA) where: Base-Base interactions energy: -1320.577 where: short stacking energy: -550.883 Base-Backbone interact. energy: -0.514 local terms energy: -564.219378 where: bonds (distance) C4'-P energy: -106.813 bonds (distance) P-C4' energy: -93.643 flat angles C4'-P-C4' energy: -115.088 flat angles P-C4'-P energy: -73.671 tors. eta vs tors. theta energy: -175.004 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1785.139859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.139859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.295289 (E_RNA) where: Base-Base interactions energy: -1219.692 where: short stacking energy: -527.399 Base-Backbone interact. energy: -0.080 local terms energy: -567.522617 where: bonds (distance) C4'-P energy: -82.072 bonds (distance) P-C4' energy: -111.976 flat angles C4'-P-C4' energy: -126.263 flat angles P-C4'-P energy: -78.486 tors. eta vs tors. theta energy: -168.725 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: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1707.610549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.610549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.279711 (E_RNA) where: Base-Base interactions energy: -1178.270 where: short stacking energy: -495.432 Base-Backbone interact. energy: 1.318 local terms energy: -533.328634 where: bonds (distance) C4'-P energy: -108.775 bonds (distance) P-C4' energy: -104.525 flat angles C4'-P-C4' energy: -113.291 flat angles P-C4'-P energy: -65.136 tors. eta vs tors. theta energy: -141.602 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1545.012225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.012225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.166460 (E_RNA) where: Base-Base interactions energy: -1053.206 where: short stacking energy: -431.456 Base-Backbone interact. energy: 0.008 local terms energy: -498.968238 where: bonds (distance) C4'-P energy: -86.749 bonds (distance) P-C4' energy: -96.105 flat angles C4'-P-C4' energy: -115.486 flat angles P-C4'-P energy: -71.650 tors. eta vs tors. theta energy: -128.978 Dist. restrs. and SS energy: 7.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1426.033297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.033297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.253495 (E_RNA) where: Base-Base interactions energy: -960.927 where: short stacking energy: -388.850 Base-Backbone interact. energy: -0.898 local terms energy: -475.428723 where: bonds (distance) C4'-P energy: -108.576 bonds (distance) P-C4' energy: -101.808 flat angles C4'-P-C4' energy: -102.804 flat angles P-C4'-P energy: -53.694 tors. eta vs tors. theta energy: -108.547 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2311.483794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.483794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.193024 (E_RNA) where: Base-Base interactions energy: -1586.723 where: short stacking energy: -670.986 Base-Backbone interact. energy: -4.919 local terms energy: -721.550882 where: bonds (distance) C4'-P energy: -123.066 bonds (distance) P-C4' energy: -130.510 flat angles C4'-P-C4' energy: -148.488 flat angles P-C4'-P energy: -103.885 tors. eta vs tors. theta energy: -215.602 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2191.225186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.225186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.006242 (E_RNA) where: Base-Base interactions energy: -1499.836 where: short stacking energy: -623.264 Base-Backbone interact. energy: -3.031 local terms energy: -691.139597 where: bonds (distance) C4'-P energy: -114.945 bonds (distance) P-C4' energy: -137.614 flat angles C4'-P-C4' energy: -140.512 flat angles P-C4'-P energy: -94.513 tors. eta vs tors. theta energy: -203.556 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2109.954902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.954902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.739773 (E_RNA) where: Base-Base interactions energy: -1459.690 where: short stacking energy: -619.215 Base-Backbone interact. energy: 1.198 local terms energy: -654.247265 where: bonds (distance) C4'-P energy: -106.369 bonds (distance) P-C4' energy: -115.175 flat angles C4'-P-C4' energy: -144.061 flat angles P-C4'-P energy: -92.368 tors. eta vs tors. theta energy: -196.274 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2015.261676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.452052 (E_RNA) where: Base-Base interactions energy: -1377.254 where: short stacking energy: -557.087 Base-Backbone interact. energy: 1.417 local terms energy: -642.615536 where: bonds (distance) C4'-P energy: -112.020 bonds (distance) P-C4' energy: -131.382 flat angles C4'-P-C4' energy: -134.455 flat angles P-C4'-P energy: -84.004 tors. eta vs tors. theta energy: -180.755 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1951.341193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.341193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.389426 (E_RNA) where: Base-Base interactions energy: -1364.603 where: short stacking energy: -556.646 Base-Backbone interact. energy: 0.489 local terms energy: -590.274882 where: bonds (distance) C4'-P energy: -107.344 bonds (distance) P-C4' energy: -114.270 flat angles C4'-P-C4' energy: -125.025 flat angles P-C4'-P energy: -73.283 tors. eta vs tors. theta energy: -170.353 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: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1864.227094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.227094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.024447 (E_RNA) where: Base-Base interactions energy: -1288.031 where: short stacking energy: -542.842 Base-Backbone interact. energy: -0.859 local terms energy: -579.134663 where: bonds (distance) C4'-P energy: -106.901 bonds (distance) P-C4' energy: -112.863 flat angles C4'-P-C4' energy: -129.000 flat angles P-C4'-P energy: -72.642 tors. eta vs tors. theta energy: -157.728 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1814.812908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.888203 (E_RNA) where: Base-Base interactions energy: -1235.369 where: short stacking energy: -516.940 Base-Backbone interact. energy: -3.192 local terms energy: -579.327451 where: bonds (distance) C4'-P energy: -101.714 bonds (distance) P-C4' energy: -97.196 flat angles C4'-P-C4' energy: -131.208 flat angles P-C4'-P energy: -74.825 tors. eta vs tors. theta energy: -174.384 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: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1713.571998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.571998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.206208 (E_RNA) where: Base-Base interactions energy: -1185.338 where: short stacking energy: -487.709 Base-Backbone interact. energy: 4.273 local terms energy: -537.141565 where: bonds (distance) C4'-P energy: -102.882 bonds (distance) P-C4' energy: -101.175 flat angles C4'-P-C4' energy: -116.464 flat angles P-C4'-P energy: -66.943 tors. eta vs tors. theta energy: -149.677 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1541.115282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.115282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.497973 (E_RNA) where: Base-Base interactions energy: -1039.563 where: short stacking energy: -438.276 Base-Backbone interact. energy: 0.670 local terms energy: -505.605110 where: bonds (distance) C4'-P energy: -99.104 bonds (distance) P-C4' energy: -108.572 flat angles C4'-P-C4' energy: -106.859 flat angles P-C4'-P energy: -71.536 tors. eta vs tors. theta energy: -119.534 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1483.310816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.310816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.646200 (E_RNA) where: Base-Base interactions energy: -990.832 where: short stacking energy: -411.099 Base-Backbone interact. energy: -0.596 local terms energy: -497.217578 where: bonds (distance) C4'-P energy: -79.978 bonds (distance) P-C4' energy: -122.142 flat angles C4'-P-C4' energy: -101.402 flat angles P-C4'-P energy: -68.324 tors. eta vs tors. theta energy: -125.371 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: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2295.866378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.866378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.433152 (E_RNA) where: Base-Base interactions energy: -1573.211 where: short stacking energy: -668.950 Base-Backbone interact. energy: 1.493 local terms energy: -725.715461 where: bonds (distance) C4'-P energy: -128.937 bonds (distance) P-C4' energy: -133.203 flat angles C4'-P-C4' energy: -150.294 flat angles P-C4'-P energy: -99.397 tors. eta vs tors. theta energy: -213.884 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: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2196.182741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.182741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.297240 (E_RNA) where: Base-Base interactions energy: -1514.517 where: short stacking energy: -637.846 Base-Backbone interact. energy: 0.923 local terms energy: -684.703965 where: bonds (distance) C4'-P energy: -128.533 bonds (distance) P-C4' energy: -119.737 flat angles C4'-P-C4' energy: -135.426 flat angles P-C4'-P energy: -94.696 tors. eta vs tors. theta energy: -206.312 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2143.426762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.426762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.992841 (E_RNA) where: Base-Base interactions energy: -1464.474 where: short stacking energy: -614.523 Base-Backbone interact. energy: -2.498 local terms energy: -678.020510 where: bonds (distance) C4'-P energy: -117.969 bonds (distance) P-C4' energy: -109.109 flat angles C4'-P-C4' energy: -142.052 flat angles P-C4'-P energy: -104.613 tors. eta vs tors. theta energy: -204.277 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2009.549854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.549854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.204282 (E_RNA) where: Base-Base interactions energy: -1394.807 where: short stacking energy: -567.603 Base-Backbone interact. energy: 3.439 local terms energy: -621.836118 where: bonds (distance) C4'-P energy: -108.997 bonds (distance) P-C4' energy: -122.041 flat angles C4'-P-C4' energy: -119.547 flat angles P-C4'-P energy: -87.596 tors. eta vs tors. theta energy: -183.655 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1923.639613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.639613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.908646 (E_RNA) where: Base-Base interactions energy: -1334.167 where: short stacking energy: -536.745 Base-Backbone interact. energy: -3.527 local terms energy: -588.214736 where: bonds (distance) C4'-P energy: -104.089 bonds (distance) P-C4' energy: -117.428 flat angles C4'-P-C4' energy: -118.459 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -176.440 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: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1863.922873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.922873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.398307 (E_RNA) where: Base-Base interactions energy: -1320.630 where: short stacking energy: -560.006 Base-Backbone interact. energy: -0.439 local terms energy: -546.329794 where: bonds (distance) C4'-P energy: -104.902 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -111.880 flat angles P-C4'-P energy: -72.738 tors. eta vs tors. theta energy: -178.254 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1837.973121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.973121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.467026 (E_RNA) where: Base-Base interactions energy: -1265.663 where: short stacking energy: -503.921 Base-Backbone interact. energy: 3.843 local terms energy: -578.647734 where: bonds (distance) C4'-P energy: -80.409 bonds (distance) P-C4' energy: -116.015 flat angles C4'-P-C4' energy: -134.965 flat angles P-C4'-P energy: -77.034 tors. eta vs tors. theta energy: -170.225 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1662.270475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.270475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.466502 (E_RNA) where: Base-Base interactions energy: -1150.541 where: short stacking energy: -464.039 Base-Backbone interact. energy: 1.116 local terms energy: -515.042021 where: bonds (distance) C4'-P energy: -94.239 bonds (distance) P-C4' energy: -104.146 flat angles C4'-P-C4' energy: -119.135 flat angles P-C4'-P energy: -61.513 tors. eta vs tors. theta energy: -136.010 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1611.241728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.241728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.866841 (E_RNA) where: Base-Base interactions energy: -1086.171 where: short stacking energy: -438.059 Base-Backbone interact. energy: 2.090 local terms energy: -529.785769 where: bonds (distance) C4'-P energy: -104.141 bonds (distance) P-C4' energy: -97.514 flat angles C4'-P-C4' energy: -118.039 flat angles P-C4'-P energy: -74.622 tors. eta vs tors. theta energy: -135.469 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1522.947606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.947606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.727421 (E_RNA) where: Base-Base interactions energy: -1037.182 where: short stacking energy: -424.078 Base-Backbone interact. energy: -2.752 local terms energy: -486.793208 where: bonds (distance) C4'-P energy: -103.435 bonds (distance) P-C4' energy: -96.189 flat angles C4'-P-C4' energy: -98.139 flat angles P-C4'-P energy: -60.195 tors. eta vs tors. theta energy: -128.836 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2289.260312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.260312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.716103 (E_RNA) where: Base-Base interactions energy: -1594.846 where: short stacking energy: -661.437 Base-Backbone interact. energy: -3.276 local terms energy: -692.594519 where: bonds (distance) C4'-P energy: -116.861 bonds (distance) P-C4' energy: -125.359 flat angles C4'-P-C4' energy: -143.459 flat angles P-C4'-P energy: -99.536 tors. eta vs tors. theta energy: -207.380 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2191.688806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.688806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.562996 (E_RNA) where: Base-Base interactions energy: -1536.859 where: short stacking energy: -645.246 Base-Backbone interact. energy: -2.890 local terms energy: -655.813406 where: bonds (distance) C4'-P energy: -116.933 bonds (distance) P-C4' energy: -112.370 flat angles C4'-P-C4' energy: -144.709 flat angles P-C4'-P energy: -89.881 tors. eta vs tors. theta energy: -191.920 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2124.047737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.047737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.581228 (E_RNA) where: Base-Base interactions energy: -1451.439 where: short stacking energy: -625.898 Base-Backbone interact. energy: -3.211 local terms energy: -671.930600 where: bonds (distance) C4'-P energy: -108.498 bonds (distance) P-C4' energy: -114.198 flat angles C4'-P-C4' energy: -135.676 flat angles P-C4'-P energy: -106.106 tors. eta vs tors. theta energy: -207.452 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: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2007.519233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.519233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.745270 (E_RNA) where: Base-Base interactions energy: -1389.887 where: short stacking energy: -566.959 Base-Backbone interact. energy: 0.675 local terms energy: -621.533360 where: bonds (distance) C4'-P energy: -102.691 bonds (distance) P-C4' energy: -113.681 flat angles C4'-P-C4' energy: -136.183 flat angles P-C4'-P energy: -92.760 tors. eta vs tors. theta energy: -176.218 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1933.810218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.810218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.689604 (E_RNA) where: Base-Base interactions energy: -1324.006 where: short stacking energy: -559.020 Base-Backbone interact. energy: -1.255 local terms energy: -611.428546 where: bonds (distance) C4'-P energy: -118.415 bonds (distance) P-C4' energy: -96.537 flat angles C4'-P-C4' energy: -127.062 flat angles P-C4'-P energy: -90.561 tors. eta vs tors. theta energy: -178.853 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1911.424495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.424495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.511638 (E_RNA) where: Base-Base interactions energy: -1330.694 where: short stacking energy: -565.699 Base-Backbone interact. energy: -1.987 local terms energy: -581.830174 where: bonds (distance) C4'-P energy: -99.051 bonds (distance) P-C4' energy: -102.936 flat angles C4'-P-C4' energy: -118.738 flat angles P-C4'-P energy: -79.956 tors. eta vs tors. theta energy: -181.149 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1783.787797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.787797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.551220 (E_RNA) where: Base-Base interactions energy: -1207.650 where: short stacking energy: -516.573 Base-Backbone interact. energy: -3.720 local terms energy: -576.181120 where: bonds (distance) C4'-P energy: -114.636 bonds (distance) P-C4' energy: -102.159 flat angles C4'-P-C4' energy: -120.015 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -163.687 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1675.962269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.962269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.962643 (E_RNA) where: Base-Base interactions energy: -1136.778 where: short stacking energy: -460.846 Base-Backbone interact. energy: 6.541 local terms energy: -548.725324 where: bonds (distance) C4'-P energy: -99.544 bonds (distance) P-C4' energy: -110.702 flat angles C4'-P-C4' energy: -129.362 flat angles P-C4'-P energy: -71.502 tors. eta vs tors. theta energy: -137.615 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1609.504855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.504855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.013233 (E_RNA) where: Base-Base interactions energy: -1101.923 where: short stacking energy: -461.653 Base-Backbone interact. energy: -1.878 local terms energy: -509.212565 where: bonds (distance) C4'-P energy: -92.775 bonds (distance) P-C4' energy: -101.214 flat angles C4'-P-C4' energy: -117.779 flat angles P-C4'-P energy: -66.365 tors. eta vs tors. theta energy: -131.079 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1499.289735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.289735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.707519 (E_RNA) where: Base-Base interactions energy: -1009.556 where: short stacking energy: -426.658 Base-Backbone interact. energy: 0.395 local terms energy: -493.546107 where: bonds (distance) C4'-P energy: -88.875 bonds (distance) P-C4' energy: -111.389 flat angles C4'-P-C4' energy: -111.327 flat angles P-C4'-P energy: -67.952 tors. eta vs tors. theta energy: -114.003 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2287.666814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.666814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.888686 (E_RNA) where: Base-Base interactions energy: -1588.531 where: short stacking energy: -638.283 Base-Backbone interact. energy: 2.638 local terms energy: -703.996051 where: bonds (distance) C4'-P energy: -122.895 bonds (distance) P-C4' energy: -125.226 flat angles C4'-P-C4' energy: -151.393 flat angles P-C4'-P energy: -106.401 tors. eta vs tors. theta energy: -198.082 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: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2185.114051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.743609 (E_RNA) where: Base-Base interactions energy: -1522.154 where: short stacking energy: -633.310 Base-Backbone interact. energy: -1.693 local terms energy: -665.897403 where: bonds (distance) C4'-P energy: -113.411 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -142.161 flat angles P-C4'-P energy: -94.790 tors. eta vs tors. theta energy: -198.804 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2116.876094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.876094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.511590 (E_RNA) where: Base-Base interactions energy: -1460.604 where: short stacking energy: -622.615 Base-Backbone interact. energy: -1.845 local terms energy: -656.063222 where: bonds (distance) C4'-P energy: -111.263 bonds (distance) P-C4' energy: -119.591 flat angles C4'-P-C4' energy: -139.062 flat angles P-C4'-P energy: -89.402 tors. eta vs tors. theta energy: -196.744 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1992.292801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.292801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.274274 (E_RNA) where: Base-Base interactions energy: -1389.140 where: short stacking energy: -570.459 Base-Backbone interact. energy: -3.205 local terms energy: -603.929850 where: bonds (distance) C4'-P energy: -106.156 bonds (distance) P-C4' energy: -107.570 flat angles C4'-P-C4' energy: -132.878 flat angles P-C4'-P energy: -83.206 tors. eta vs tors. theta energy: -174.121 Dist. restrs. and SS energy: 3.981 (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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1947.085306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.085306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.722464 (E_RNA) where: Base-Base interactions energy: -1325.652 where: short stacking energy: -549.649 Base-Backbone interact. energy: -4.739 local terms energy: -619.331652 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -98.951 flat angles C4'-P-C4' energy: -144.890 flat angles P-C4'-P energy: -92.722 tors. eta vs tors. theta energy: -176.133 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1873.496839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.496839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.806769 (E_RNA) where: Base-Base interactions energy: -1274.979 where: short stacking energy: -525.026 Base-Backbone interact. energy: -0.568 local terms energy: -602.259270 where: bonds (distance) C4'-P energy: -118.481 bonds (distance) P-C4' energy: -100.705 flat angles C4'-P-C4' energy: -131.592 flat angles P-C4'-P energy: -92.111 tors. eta vs tors. theta energy: -159.369 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1772.848518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.848518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.731945 (E_RNA) where: Base-Base interactions energy: -1236.173 where: short stacking energy: -533.678 Base-Backbone interact. energy: 0.575 local terms energy: -542.133474 where: bonds (distance) C4'-P energy: -118.006 bonds (distance) P-C4' energy: -86.851 flat angles C4'-P-C4' energy: -118.691 flat angles P-C4'-P energy: -76.337 tors. eta vs tors. theta energy: -142.248 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1672.508794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.508794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.681539 (E_RNA) where: Base-Base interactions energy: -1145.808 where: short stacking energy: -473.933 Base-Backbone interact. energy: 1.171 local terms energy: -531.044308 where: bonds (distance) C4'-P energy: -91.494 bonds (distance) P-C4' energy: -87.559 flat angles C4'-P-C4' energy: -117.588 flat angles P-C4'-P energy: -84.354 tors. eta vs tors. theta energy: -150.049 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1584.584066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.584066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.870074 (E_RNA) where: Base-Base interactions energy: -1073.660 where: short stacking energy: -427.401 Base-Backbone interact. energy: -3.292 local terms energy: -511.917526 where: bonds (distance) C4'-P energy: -101.059 bonds (distance) P-C4' energy: -102.694 flat angles C4'-P-C4' energy: -121.764 flat angles P-C4'-P energy: -54.283 tors. eta vs tors. theta energy: -132.118 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: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1554.596903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.596903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.593687 (E_RNA) where: Base-Base interactions energy: -1061.457 where: short stacking energy: -441.315 Base-Backbone interact. energy: 0.754 local terms energy: -496.890183 where: bonds (distance) C4'-P energy: -100.255 bonds (distance) P-C4' energy: -91.492 flat angles C4'-P-C4' energy: -109.668 flat angles P-C4'-P energy: -53.852 tors. eta vs tors. theta energy: -141.624 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2286.668176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.668176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.515541 (E_RNA) where: Base-Base interactions energy: -1594.082 where: short stacking energy: -641.057 Base-Backbone interact. energy: 0.195 local terms energy: -694.628214 where: bonds (distance) C4'-P energy: -116.411 bonds (distance) P-C4' energy: -137.659 flat angles C4'-P-C4' energy: -137.807 flat angles P-C4'-P energy: -97.958 tors. eta vs tors. theta energy: -204.793 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2192.937636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.937636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.940273 (E_RNA) where: Base-Base interactions energy: -1509.697 where: short stacking energy: -614.730 Base-Backbone interact. energy: -4.240 local terms energy: -682.003493 where: bonds (distance) C4'-P energy: -131.471 bonds (distance) P-C4' energy: -119.215 flat angles C4'-P-C4' energy: -138.488 flat angles P-C4'-P energy: -92.338 tors. eta vs tors. theta energy: -200.491 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2116.104505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.104505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.900167 (E_RNA) where: Base-Base interactions energy: -1470.315 where: short stacking energy: -606.128 Base-Backbone interact. energy: -6.051 local terms energy: -641.534498 where: bonds (distance) C4'-P energy: -115.780 bonds (distance) P-C4' energy: -120.790 flat angles C4'-P-C4' energy: -122.614 flat angles P-C4'-P energy: -84.389 tors. eta vs tors. theta energy: -197.962 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: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2007.234402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.234402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.484485 (E_RNA) where: Base-Base interactions energy: -1396.961 where: short stacking energy: -572.668 Base-Backbone interact. energy: -2.341 local terms energy: -610.183302 where: bonds (distance) C4'-P energy: -105.842 bonds (distance) P-C4' energy: -108.264 flat angles C4'-P-C4' energy: -132.056 flat angles P-C4'-P energy: -83.963 tors. eta vs tors. theta energy: -180.059 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: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1932.710342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.710342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.501606 (E_RNA) where: Base-Base interactions energy: -1319.540 where: short stacking energy: -527.851 Base-Backbone interact. energy: -0.629 local terms energy: -615.331810 where: bonds (distance) C4'-P energy: -101.741 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -136.346 flat angles P-C4'-P energy: -89.436 tors. eta vs tors. theta energy: -164.545 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1862.833575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.833575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.346724 (E_RNA) where: Base-Base interactions energy: -1278.959 where: short stacking energy: -541.238 Base-Backbone interact. energy: -2.431 local terms energy: -583.956932 where: bonds (distance) C4'-P energy: -99.369 bonds (distance) P-C4' energy: -111.227 flat angles C4'-P-C4' energy: -116.000 flat angles P-C4'-P energy: -89.616 tors. eta vs tors. theta energy: -167.745 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1784.236984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.236984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.942404 (E_RNA) where: Base-Base interactions energy: -1236.087 where: short stacking energy: -521.190 Base-Backbone interact. energy: 1.124 local terms energy: -557.979739 where: bonds (distance) C4'-P energy: -85.961 bonds (distance) P-C4' energy: -102.668 flat angles C4'-P-C4' energy: -126.460 flat angles P-C4'-P energy: -86.946 tors. eta vs tors. theta energy: -155.945 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1693.836158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.836158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.675792 (E_RNA) where: Base-Base interactions energy: -1153.459 where: short stacking energy: -478.768 Base-Backbone interact. energy: -1.575 local terms energy: -541.641886 where: bonds (distance) C4'-P energy: -103.054 bonds (distance) P-C4' energy: -98.999 flat angles C4'-P-C4' energy: -111.328 flat angles P-C4'-P energy: -77.008 tors. eta vs tors. theta energy: -151.253 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1568.239058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.239058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.089819 (E_RNA) where: Base-Base interactions energy: -1055.956 where: short stacking energy: -435.136 Base-Backbone interact. energy: 0.740 local terms energy: -521.874200 where: bonds (distance) C4'-P energy: -106.616 bonds (distance) P-C4' energy: -105.148 flat angles C4'-P-C4' energy: -123.401 flat angles P-C4'-P energy: -63.053 tors. eta vs tors. theta energy: -123.656 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1516.570416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.570416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.108051 (E_RNA) where: Base-Base interactions energy: -1074.439 where: short stacking energy: -435.915 Base-Backbone interact. energy: -3.519 local terms energy: -442.150816 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -109.574 flat angles P-C4'-P energy: -61.868 tors. eta vs tors. theta energy: -127.599 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2273.592664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.592664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.628785 (E_RNA) where: Base-Base interactions energy: -1584.540 where: short stacking energy: -652.795 Base-Backbone interact. energy: -1.707 local terms energy: -691.382257 where: bonds (distance) C4'-P energy: -119.883 bonds (distance) P-C4' energy: -128.452 flat angles C4'-P-C4' energy: -143.730 flat angles P-C4'-P energy: -92.420 tors. eta vs tors. theta energy: -206.898 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2192.959783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.959783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.254846 (E_RNA) where: Base-Base interactions energy: -1493.354 where: short stacking energy: -608.607 Base-Backbone interact. energy: -3.815 local terms energy: -700.085610 where: bonds (distance) C4'-P energy: -118.945 bonds (distance) P-C4' energy: -127.902 flat angles C4'-P-C4' energy: -146.727 flat angles P-C4'-P energy: -104.171 tors. eta vs tors. theta energy: -202.340 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2136.001930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.001930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.772736 (E_RNA) where: Base-Base interactions energy: -1491.629 where: short stacking energy: -642.311 Base-Backbone interact. energy: -3.365 local terms energy: -645.778512 where: bonds (distance) C4'-P energy: -111.124 bonds (distance) P-C4' energy: -119.571 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -81.288 tors. eta vs tors. theta energy: -196.913 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1982.321153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.321153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.124452 (E_RNA) where: Base-Base interactions energy: -1360.050 where: short stacking energy: -534.057 Base-Backbone interact. energy: -1.158 local terms energy: -624.916497 where: bonds (distance) C4'-P energy: -117.222 bonds (distance) P-C4' energy: -116.032 flat angles C4'-P-C4' energy: -127.023 flat angles P-C4'-P energy: -96.426 tors. eta vs tors. theta energy: -168.213 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1985.934628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.934628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.006084 (E_RNA) where: Base-Base interactions energy: -1351.645 where: short stacking energy: -556.940 Base-Backbone interact. energy: 0.743 local terms energy: -637.104734 where: bonds (distance) C4'-P energy: -105.387 bonds (distance) P-C4' energy: -118.397 flat angles C4'-P-C4' energy: -142.160 flat angles P-C4'-P energy: -78.568 tors. eta vs tors. theta energy: -192.594 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: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1869.374701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.374701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.759070 (E_RNA) where: Base-Base interactions energy: -1276.074 where: short stacking energy: -525.670 Base-Backbone interact. energy: 3.863 local terms energy: -604.547890 where: bonds (distance) C4'-P energy: -129.542 bonds (distance) P-C4' energy: -108.177 flat angles C4'-P-C4' energy: -117.025 flat angles P-C4'-P energy: -81.432 tors. eta vs tors. theta energy: -168.373 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1791.102771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.102771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.378509 (E_RNA) where: Base-Base interactions energy: -1207.205 where: short stacking energy: -510.438 Base-Backbone interact. energy: -1.012 local terms energy: -586.162014 where: bonds (distance) C4'-P energy: -109.202 bonds (distance) P-C4' energy: -105.429 flat angles C4'-P-C4' energy: -119.069 flat angles P-C4'-P energy: -81.504 tors. eta vs tors. theta energy: -170.959 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1712.467111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.467111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.265767 (E_RNA) where: Base-Base interactions energy: -1155.208 where: short stacking energy: -492.057 Base-Backbone interact. energy: -0.282 local terms energy: -562.776415 where: bonds (distance) C4'-P energy: -110.836 bonds (distance) P-C4' energy: -105.850 flat angles C4'-P-C4' energy: -103.697 flat angles P-C4'-P energy: -86.504 tors. eta vs tors. theta energy: -155.889 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: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1601.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.628114 (E_RNA) where: Base-Base interactions energy: -1093.807 where: short stacking energy: -449.683 Base-Backbone interact. energy: -1.433 local terms energy: -511.387644 where: bonds (distance) C4'-P energy: -89.998 bonds (distance) P-C4' energy: -106.358 flat angles C4'-P-C4' energy: -109.203 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -138.881 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1552.537303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.537303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.262566 (E_RNA) where: Base-Base interactions energy: -1056.710 where: short stacking energy: -418.434 Base-Backbone interact. energy: 5.794 local terms energy: -508.345722 where: bonds (distance) C4'-P energy: -103.544 bonds (distance) P-C4' energy: -90.730 flat angles C4'-P-C4' energy: -118.880 flat angles P-C4'-P energy: -71.024 tors. eta vs tors. theta energy: -124.167 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2298.320608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.320608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.778879 (E_RNA) where: Base-Base interactions energy: -1591.158 where: short stacking energy: -653.434 Base-Backbone interact. energy: -3.845 local terms energy: -705.776401 where: bonds (distance) C4'-P energy: -114.338 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -138.535 flat angles P-C4'-P energy: -111.249 tors. eta vs tors. theta energy: -211.869 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2196.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.572120 (E_RNA) where: Base-Base interactions energy: -1519.474 where: short stacking energy: -628.978 Base-Backbone interact. energy: -1.996 local terms energy: -678.101714 where: bonds (distance) C4'-P energy: -119.473 bonds (distance) P-C4' energy: -125.013 flat angles C4'-P-C4' energy: -138.812 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -202.938 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: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2148.025249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.025249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.737980 (E_RNA) where: Base-Base interactions energy: -1470.474 where: short stacking energy: -611.262 Base-Backbone interact. energy: -1.904 local terms energy: -678.359909 where: bonds (distance) C4'-P energy: -124.702 bonds (distance) P-C4' energy: -110.821 flat angles C4'-P-C4' energy: -144.056 flat angles P-C4'-P energy: -97.563 tors. eta vs tors. theta energy: -201.219 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2035.682838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.682838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.883976 (E_RNA) where: Base-Base interactions energy: -1401.126 where: short stacking energy: -581.398 Base-Backbone interact. energy: 0.504 local terms energy: -638.261902 where: bonds (distance) C4'-P energy: -113.799 bonds (distance) P-C4' energy: -124.347 flat angles C4'-P-C4' energy: -130.392 flat angles P-C4'-P energy: -84.435 tors. eta vs tors. theta energy: -185.289 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1932.341907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.341907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.215333 (E_RNA) where: Base-Base interactions energy: -1348.470 where: short stacking energy: -548.696 Base-Backbone interact. energy: -0.690 local terms energy: -586.055881 where: bonds (distance) C4'-P energy: -97.986 bonds (distance) P-C4' energy: -111.609 flat angles C4'-P-C4' energy: -116.764 flat angles P-C4'-P energy: -85.642 tors. eta vs tors. theta energy: -174.055 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1905.350865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.350865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.120031 (E_RNA) where: Base-Base interactions energy: -1334.782 where: short stacking energy: -551.761 Base-Backbone interact. energy: -0.686 local terms energy: -572.651232 where: bonds (distance) C4'-P energy: -95.724 bonds (distance) P-C4' energy: -103.237 flat angles C4'-P-C4' energy: -135.980 flat angles P-C4'-P energy: -73.450 tors. eta vs tors. theta energy: -164.260 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1803.015964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.015964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.679262 (E_RNA) where: Base-Base interactions energy: -1236.453 where: short stacking energy: -516.587 Base-Backbone interact. energy: -1.366 local terms energy: -567.860565 where: bonds (distance) C4'-P energy: -116.417 bonds (distance) P-C4' energy: -98.523 flat angles C4'-P-C4' energy: -118.619 flat angles P-C4'-P energy: -74.019 tors. eta vs tors. theta energy: -160.283 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1735.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.229948 (E_RNA) where: Base-Base interactions energy: -1196.074 where: short stacking energy: -487.769 Base-Backbone interact. energy: 9.087 local terms energy: -551.242850 where: bonds (distance) C4'-P energy: -109.869 bonds (distance) P-C4' energy: -105.729 flat angles C4'-P-C4' energy: -115.279 flat angles P-C4'-P energy: -79.946 tors. eta vs tors. theta energy: -140.419 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1642.438984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.438984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.645140 (E_RNA) where: Base-Base interactions energy: -1108.624 where: short stacking energy: -471.515 Base-Backbone interact. energy: -2.292 local terms energy: -538.729250 where: bonds (distance) C4'-P energy: -89.253 bonds (distance) P-C4' energy: -118.208 flat angles C4'-P-C4' energy: -113.734 flat angles P-C4'-P energy: -74.898 tors. eta vs tors. theta energy: -142.636 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1540.466067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.466067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.646888 (E_RNA) where: Base-Base interactions energy: -1047.360 where: short stacking energy: -452.979 Base-Backbone interact. energy: 1.036 local terms energy: -502.322827 where: bonds (distance) C4'-P energy: -100.982 bonds (distance) P-C4' energy: -95.269 flat angles C4'-P-C4' energy: -111.533 flat angles P-C4'-P energy: -71.896 tors. eta vs tors. theta energy: -122.644 Dist. restrs. and SS energy: 8.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2291.746345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.746345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.137528 (E_RNA) where: Base-Base interactions energy: -1586.534 where: short stacking energy: -653.495 Base-Backbone interact. energy: -1.232 local terms energy: -707.372342 where: bonds (distance) C4'-P energy: -126.084 bonds (distance) P-C4' energy: -121.077 flat angles C4'-P-C4' energy: -145.560 flat angles P-C4'-P energy: -106.806 tors. eta vs tors. theta energy: -207.844 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2191.371900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.371900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.803277 (E_RNA) where: Base-Base interactions energy: -1504.572 where: short stacking energy: -609.620 Base-Backbone interact. energy: -0.303 local terms energy: -688.928572 where: bonds (distance) C4'-P energy: -118.528 bonds (distance) P-C4' energy: -124.276 flat angles C4'-P-C4' energy: -142.240 flat angles P-C4'-P energy: -100.329 tors. eta vs tors. theta energy: -203.555 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: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2138.942705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.942705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.282737 (E_RNA) where: Base-Base interactions energy: -1487.547 where: short stacking energy: -622.165 Base-Backbone interact. energy: -4.966 local terms energy: -650.769461 where: bonds (distance) C4'-P energy: -120.828 bonds (distance) P-C4' energy: -127.681 flat angles C4'-P-C4' energy: -120.194 flat angles P-C4'-P energy: -92.990 tors. eta vs tors. theta energy: -189.076 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: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2056.806850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.806850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.660512 (E_RNA) where: Base-Base interactions energy: -1401.895 where: short stacking energy: -574.112 Base-Backbone interact. energy: 0.247 local terms energy: -657.013180 where: bonds (distance) C4'-P energy: -121.741 bonds (distance) P-C4' energy: -128.500 flat angles C4'-P-C4' energy: -125.338 flat angles P-C4'-P energy: -99.261 tors. eta vs tors. theta energy: -182.174 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1937.471898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.471898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.790777 (E_RNA) where: Base-Base interactions energy: -1309.411 where: short stacking energy: -541.339 Base-Backbone interact. energy: -2.353 local terms energy: -630.027118 where: bonds (distance) C4'-P energy: -98.480 bonds (distance) P-C4' energy: -126.918 flat angles C4'-P-C4' energy: -136.203 flat angles P-C4'-P energy: -90.840 tors. eta vs tors. theta energy: -177.586 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: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1889.044760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.044760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.374695 (E_RNA) where: Base-Base interactions energy: -1320.684 where: short stacking energy: -526.046 Base-Backbone interact. energy: 0.337 local terms energy: -572.028277 where: bonds (distance) C4'-P energy: -104.976 bonds (distance) P-C4' energy: -102.887 flat angles C4'-P-C4' energy: -120.345 flat angles P-C4'-P energy: -72.281 tors. eta vs tors. theta energy: -171.539 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1824.695696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.695696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.705912 (E_RNA) where: Base-Base interactions energy: -1241.253 where: short stacking energy: -528.018 Base-Backbone interact. energy: -3.464 local terms energy: -582.988217 where: bonds (distance) C4'-P energy: -108.864 bonds (distance) P-C4' energy: -100.164 flat angles C4'-P-C4' energy: -132.434 flat angles P-C4'-P energy: -78.701 tors. eta vs tors. theta energy: -162.825 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1617.570897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.570897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.369737 (E_RNA) where: Base-Base interactions energy: -1113.662 where: short stacking energy: -461.928 Base-Backbone interact. energy: -2.273 local terms energy: -503.435496 where: bonds (distance) C4'-P energy: -68.326 bonds (distance) P-C4' energy: -96.974 flat angles C4'-P-C4' energy: -118.928 flat angles P-C4'-P energy: -78.912 tors. eta vs tors. theta energy: -140.296 Dist. restrs. and SS energy: 1.799 (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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1621.884588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.884588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.832859 (E_RNA) where: Base-Base interactions energy: -1088.793 where: short stacking energy: -449.994 Base-Backbone interact. energy: -2.421 local terms energy: -536.618621 where: bonds (distance) C4'-P energy: -105.540 bonds (distance) P-C4' energy: -97.897 flat angles C4'-P-C4' energy: -108.714 flat angles P-C4'-P energy: -82.146 tors. eta vs tors. theta energy: -142.321 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1544.416934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.416934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.154387 (E_RNA) where: Base-Base interactions energy: -1064.095 where: short stacking energy: -453.614 Base-Backbone interact. energy: -0.076 local terms energy: -485.983729 where: bonds (distance) C4'-P energy: -98.763 bonds (distance) P-C4' energy: -102.353 flat angles C4'-P-C4' energy: -103.556 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -127.707 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: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2306.714706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.714706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.363055 (E_RNA) where: Base-Base interactions energy: -1624.162 where: short stacking energy: -681.734 Base-Backbone interact. energy: -0.744 local terms energy: -683.456779 where: bonds (distance) C4'-P energy: -117.229 bonds (distance) P-C4' energy: -121.982 flat angles C4'-P-C4' energy: -140.821 flat angles P-C4'-P energy: -93.290 tors. eta vs tors. theta energy: -210.135 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2179.526607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.526607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.646216 (E_RNA) where: Base-Base interactions energy: -1506.970 where: short stacking energy: -621.952 Base-Backbone interact. energy: -1.297 local terms energy: -673.379227 where: bonds (distance) C4'-P energy: -122.065 bonds (distance) P-C4' energy: -115.036 flat angles C4'-P-C4' energy: -147.104 flat angles P-C4'-P energy: -86.391 tors. eta vs tors. theta energy: -202.782 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2127.499521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.499521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.034744 (E_RNA) where: Base-Base interactions energy: -1479.712 where: short stacking energy: -621.902 Base-Backbone interact. energy: -1.822 local terms energy: -649.500772 where: bonds (distance) C4'-P energy: -109.769 bonds (distance) P-C4' energy: -116.348 flat angles C4'-P-C4' energy: -133.188 flat angles P-C4'-P energy: -88.243 tors. eta vs tors. theta energy: -201.953 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2029.324706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.324706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.139386 (E_RNA) where: Base-Base interactions energy: -1389.834 where: short stacking energy: -581.847 Base-Backbone interact. energy: -1.745 local terms energy: -640.560235 where: bonds (distance) C4'-P energy: -117.696 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -131.718 flat angles P-C4'-P energy: -94.827 tors. eta vs tors. theta energy: -182.351 Dist. restrs. and SS energy: 2.815 (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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1908.165466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.165466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.206757 (E_RNA) where: Base-Base interactions energy: -1314.947 where: short stacking energy: -554.861 Base-Backbone interact. energy: 1.280 local terms energy: -596.539763 where: bonds (distance) C4'-P energy: -102.407 bonds (distance) P-C4' energy: -117.223 flat angles C4'-P-C4' energy: -128.353 flat angles P-C4'-P energy: -71.652 tors. eta vs tors. theta energy: -176.904 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: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1876.262558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.262558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.240998 (E_RNA) where: Base-Base interactions energy: -1313.930 where: short stacking energy: -553.470 Base-Backbone interact. energy: 7.404 local terms energy: -572.715597 where: bonds (distance) C4'-P energy: -102.000 bonds (distance) P-C4' energy: -100.689 flat angles C4'-P-C4' energy: -122.983 flat angles P-C4'-P energy: -71.669 tors. eta vs tors. theta energy: -175.374 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1827.482369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.482369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.982567 (E_RNA) where: Base-Base interactions energy: -1266.511 where: short stacking energy: -509.754 Base-Backbone interact. energy: -2.616 local terms energy: -561.855467 where: bonds (distance) C4'-P energy: -85.664 bonds (distance) P-C4' energy: -122.616 flat angles C4'-P-C4' energy: -120.273 flat angles P-C4'-P energy: -77.194 tors. eta vs tors. theta energy: -156.109 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1680.828870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.828870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.348678 (E_RNA) where: Base-Base interactions energy: -1142.055 where: short stacking energy: -458.321 Base-Backbone interact. energy: -2.504 local terms energy: -538.789667 where: bonds (distance) C4'-P energy: -98.057 bonds (distance) P-C4' energy: -105.029 flat angles C4'-P-C4' energy: -131.867 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -140.203 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: 265 Temperature: 1.300000 Total energy: -1554.148308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.148308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.925750 (E_RNA) where: Base-Base interactions energy: -1106.265 where: short stacking energy: -442.169 Base-Backbone interact. energy: -2.516 local terms energy: -450.144667 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -116.742 flat angles P-C4'-P energy: -60.187 tors. eta vs tors. theta energy: -127.126 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1523.031987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.031987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.636460 (E_RNA) where: Base-Base interactions energy: -1052.687 where: short stacking energy: -420.055 Base-Backbone interact. energy: -2.545 local terms energy: -471.404589 where: bonds (distance) C4'-P energy: -104.850 bonds (distance) P-C4' energy: -92.955 flat angles C4'-P-C4' energy: -95.766 flat angles P-C4'-P energy: -64.428 tors. eta vs tors. theta energy: -113.406 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2291.498660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.498660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.598073 (E_RNA) where: Base-Base interactions energy: -1586.340 where: short stacking energy: -663.549 Base-Backbone interact. energy: -4.323 local terms energy: -703.935169 where: bonds (distance) C4'-P energy: -120.831 bonds (distance) P-C4' energy: -130.437 flat angles C4'-P-C4' energy: -144.492 flat angles P-C4'-P energy: -100.714 tors. eta vs tors. theta energy: -207.462 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: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2174.732658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.732658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.911574 (E_RNA) where: Base-Base interactions energy: -1501.602 where: short stacking energy: -618.290 Base-Backbone interact. energy: -4.841 local terms energy: -670.467872 where: bonds (distance) C4'-P energy: -107.361 bonds (distance) P-C4' energy: -120.058 flat angles C4'-P-C4' energy: -134.520 flat angles P-C4'-P energy: -98.315 tors. eta vs tors. theta energy: -210.213 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: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2139.617555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.617555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.066310 (E_RNA) where: Base-Base interactions energy: -1471.079 where: short stacking energy: -625.175 Base-Backbone interact. energy: -2.178 local terms energy: -668.809294 where: bonds (distance) C4'-P energy: -111.843 bonds (distance) P-C4' energy: -113.629 flat angles C4'-P-C4' energy: -153.290 flat angles P-C4'-P energy: -97.840 tors. eta vs tors. theta energy: -192.207 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2019.943266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.943266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.974103 (E_RNA) where: Base-Base interactions energy: -1401.318 where: short stacking energy: -581.666 Base-Backbone interact. energy: 5.307 local terms energy: -625.963268 where: bonds (distance) C4'-P energy: -100.581 bonds (distance) P-C4' energy: -107.671 flat angles C4'-P-C4' energy: -134.687 flat angles P-C4'-P energy: -94.611 tors. eta vs tors. theta energy: -188.413 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1930.551733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.551733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.721748 (E_RNA) where: Base-Base interactions energy: -1340.651 where: short stacking energy: -566.535 Base-Backbone interact. energy: -1.189 local terms energy: -591.881309 where: bonds (distance) C4'-P energy: -112.282 bonds (distance) P-C4' energy: -95.680 flat angles C4'-P-C4' energy: -132.267 flat angles P-C4'-P energy: -82.103 tors. eta vs tors. theta energy: -169.550 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1859.117020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.117020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.083823 (E_RNA) where: Base-Base interactions energy: -1261.758 where: short stacking energy: -550.851 Base-Backbone interact. energy: 2.575 local terms energy: -601.901002 where: bonds (distance) C4'-P energy: -109.377 bonds (distance) P-C4' energy: -109.085 flat angles C4'-P-C4' energy: -130.674 flat angles P-C4'-P energy: -86.304 tors. eta vs tors. theta energy: -166.460 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: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1828.043623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.043623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.726211 (E_RNA) where: Base-Base interactions energy: -1266.792 where: short stacking energy: -537.899 Base-Backbone interact. energy: -1.933 local terms energy: -563.001579 where: bonds (distance) C4'-P energy: -95.914 bonds (distance) P-C4' energy: -102.574 flat angles C4'-P-C4' energy: -117.389 flat angles P-C4'-P energy: -70.448 tors. eta vs tors. theta energy: -176.676 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1646.559477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.559477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.942386 (E_RNA) where: Base-Base interactions energy: -1108.129 where: short stacking energy: -472.489 Base-Backbone interact. energy: -2.754 local terms energy: -538.059041 where: bonds (distance) C4'-P energy: -106.114 bonds (distance) P-C4' energy: -82.386 flat angles C4'-P-C4' energy: -122.789 flat angles P-C4'-P energy: -78.388 tors. eta vs tors. theta energy: -148.383 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1599.432896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.432896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.418137 (E_RNA) where: Base-Base interactions energy: -1098.496 where: short stacking energy: -456.853 Base-Backbone interact. energy: 1.797 local terms energy: -506.719366 where: bonds (distance) C4'-P energy: -103.119 bonds (distance) P-C4' energy: -99.202 flat angles C4'-P-C4' energy: -105.915 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -128.038 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1482.625428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.625428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.342334 (E_RNA) where: Base-Base interactions energy: -1011.668 where: short stacking energy: -400.457 Base-Backbone interact. energy: -0.026 local terms energy: -475.648278 where: bonds (distance) C4'-P energy: -97.815 bonds (distance) P-C4' energy: -94.129 flat angles C4'-P-C4' energy: -112.214 flat angles P-C4'-P energy: -60.989 tors. eta vs tors. theta energy: -110.500 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2275.562412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.562412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.477732 (E_RNA) where: Base-Base interactions energy: -1585.145 where: short stacking energy: -653.541 Base-Backbone interact. energy: -1.541 local terms energy: -691.792378 where: bonds (distance) C4'-P energy: -117.027 bonds (distance) P-C4' energy: -121.523 flat angles C4'-P-C4' energy: -155.785 flat angles P-C4'-P energy: -99.175 tors. eta vs tors. theta energy: -198.283 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2205.252298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.252298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.582352 (E_RNA) where: Base-Base interactions energy: -1504.925 where: short stacking energy: -645.700 Base-Backbone interact. energy: -0.973 local terms energy: -701.684556 where: bonds (distance) C4'-P energy: -116.805 bonds (distance) P-C4' energy: -122.516 flat angles C4'-P-C4' energy: -148.628 flat angles P-C4'-P energy: -101.141 tors. eta vs tors. theta energy: -212.595 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2113.507618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.507618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.148143 (E_RNA) where: Base-Base interactions energy: -1454.658 where: short stacking energy: -620.273 Base-Backbone interact. energy: -2.194 local terms energy: -659.296750 where: bonds (distance) C4'-P energy: -117.654 bonds (distance) P-C4' energy: -107.705 flat angles C4'-P-C4' energy: -142.268 flat angles P-C4'-P energy: -91.829 tors. eta vs tors. theta energy: -199.842 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2073.155405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.155405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.066262 (E_RNA) where: Base-Base interactions energy: -1433.760 where: short stacking energy: -586.073 Base-Backbone interact. energy: -5.716 local terms energy: -636.590232 where: bonds (distance) C4'-P energy: -119.121 bonds (distance) P-C4' energy: -103.739 flat angles C4'-P-C4' energy: -133.966 flat angles P-C4'-P energy: -91.973 tors. eta vs tors. theta energy: -187.791 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1948.527477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.527477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.648880 (E_RNA) where: Base-Base interactions energy: -1330.371 where: short stacking energy: -557.973 Base-Backbone interact. energy: -1.541 local terms energy: -619.737742 where: bonds (distance) C4'-P energy: -118.045 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -131.949 flat angles P-C4'-P energy: -81.656 tors. eta vs tors. theta energy: -174.384 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1883.026995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.026995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.703798 (E_RNA) where: Base-Base interactions energy: -1296.121 where: short stacking energy: -538.322 Base-Backbone interact. energy: 0.711 local terms energy: -590.293724 where: bonds (distance) C4'-P energy: -113.285 bonds (distance) P-C4' energy: -96.310 flat angles C4'-P-C4' energy: -121.048 flat angles P-C4'-P energy: -91.710 tors. eta vs tors. theta energy: -167.941 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1810.519120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.519120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.445786 (E_RNA) where: Base-Base interactions energy: -1254.912 where: short stacking energy: -508.758 Base-Backbone interact. energy: -2.221 local terms energy: -556.313330 where: bonds (distance) C4'-P energy: -107.776 bonds (distance) P-C4' energy: -114.197 flat angles C4'-P-C4' energy: -112.928 flat angles P-C4'-P energy: -60.164 tors. eta vs tors. theta energy: -161.249 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1654.250969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.250969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.846175 (E_RNA) where: Base-Base interactions energy: -1110.514 where: short stacking energy: -461.590 Base-Backbone interact. energy: -2.240 local terms energy: -546.092155 where: bonds (distance) C4'-P energy: -112.674 bonds (distance) P-C4' energy: -91.079 flat angles C4'-P-C4' energy: -118.251 flat angles P-C4'-P energy: -81.317 tors. eta vs tors. theta energy: -142.770 Dist. restrs. and SS energy: 4.595 (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: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1584.865535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.865535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.196862 (E_RNA) where: Base-Base interactions energy: -1069.838 where: short stacking energy: -427.917 Base-Backbone interact. energy: -0.715 local terms energy: -516.644252 where: bonds (distance) C4'-P energy: -107.052 bonds (distance) P-C4' energy: -91.429 flat angles C4'-P-C4' energy: -105.741 flat angles P-C4'-P energy: -75.934 tors. eta vs tors. theta energy: -136.487 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1587.085110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.085110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.902692 (E_RNA) where: Base-Base interactions energy: -1061.217 where: short stacking energy: -443.092 Base-Backbone interact. energy: -0.652 local terms energy: -529.033320 where: bonds (distance) C4'-P energy: -104.638 bonds (distance) P-C4' energy: -113.102 flat angles C4'-P-C4' energy: -111.587 flat angles P-C4'-P energy: -72.503 tors. eta vs tors. theta energy: -127.203 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2311.010238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.010238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.929052 (E_RNA) where: Base-Base interactions energy: -1597.588 where: short stacking energy: -659.945 Base-Backbone interact. energy: -2.906 local terms energy: -712.435136 where: bonds (distance) C4'-P energy: -116.775 bonds (distance) P-C4' energy: -137.408 flat angles C4'-P-C4' energy: -143.152 flat angles P-C4'-P energy: -109.080 tors. eta vs tors. theta energy: -206.020 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2194.169546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.169546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.043602 (E_RNA) where: Base-Base interactions energy: -1496.697 where: short stacking energy: -652.212 Base-Backbone interact. energy: -0.518 local terms energy: -698.828256 where: bonds (distance) C4'-P energy: -138.589 bonds (distance) P-C4' energy: -116.886 flat angles C4'-P-C4' energy: -139.313 flat angles P-C4'-P energy: -93.831 tors. eta vs tors. theta energy: -210.210 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: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2090.024232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.024232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.137969 (E_RNA) where: Base-Base interactions energy: -1453.345 where: short stacking energy: -610.762 Base-Backbone interact. energy: -2.962 local terms energy: -637.830906 where: bonds (distance) C4'-P energy: -116.201 bonds (distance) P-C4' energy: -87.016 flat angles C4'-P-C4' energy: -136.140 flat angles P-C4'-P energy: -89.805 tors. eta vs tors. theta energy: -208.669 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2037.384888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.384888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.039397 (E_RNA) where: Base-Base interactions energy: -1393.449 where: short stacking energy: -581.251 Base-Backbone interact. energy: -0.321 local terms energy: -646.269489 where: bonds (distance) C4'-P energy: -106.275 bonds (distance) P-C4' energy: -124.411 flat angles C4'-P-C4' energy: -135.402 flat angles P-C4'-P energy: -98.351 tors. eta vs tors. theta energy: -181.831 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1971.980367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.245131 (E_RNA) where: Base-Base interactions energy: -1349.936 where: short stacking energy: -558.754 Base-Backbone interact. energy: -0.098 local terms energy: -624.211845 where: bonds (distance) C4'-P energy: -109.134 bonds (distance) P-C4' energy: -113.228 flat angles C4'-P-C4' energy: -135.645 flat angles P-C4'-P energy: -87.391 tors. eta vs tors. theta energy: -178.814 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1878.140453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.140453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.791454 (E_RNA) where: Base-Base interactions energy: -1303.575 where: short stacking energy: -521.420 Base-Backbone interact. energy: -2.735 local terms energy: -574.481494 where: bonds (distance) C4'-P energy: -102.571 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -116.613 flat angles P-C4'-P energy: -69.065 tors. eta vs tors. theta energy: -174.270 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1819.624488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.624488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.616493 (E_RNA) where: Base-Base interactions energy: -1248.983 where: short stacking energy: -514.396 Base-Backbone interact. energy: 0.971 local terms energy: -576.604940 where: bonds (distance) C4'-P energy: -103.678 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -129.101 flat angles P-C4'-P energy: -79.580 tors. eta vs tors. theta energy: -155.129 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1683.406223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.406223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.371951 (E_RNA) where: Base-Base interactions energy: -1140.444 where: short stacking energy: -466.498 Base-Backbone interact. energy: -1.679 local terms energy: -548.248217 where: bonds (distance) C4'-P energy: -114.987 bonds (distance) P-C4' energy: -103.097 flat angles C4'-P-C4' energy: -125.657 flat angles P-C4'-P energy: -62.734 tors. eta vs tors. theta energy: -141.773 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1615.424188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.424188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.804860 (E_RNA) where: Base-Base interactions energy: -1112.807 where: short stacking energy: -469.510 Base-Backbone interact. energy: 1.652 local terms energy: -507.650198 where: bonds (distance) C4'-P energy: -97.285 bonds (distance) P-C4' energy: -96.629 flat angles C4'-P-C4' energy: -124.449 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -131.913 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: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1528.505490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.499724 (E_RNA) where: Base-Base interactions energy: -1049.148 where: short stacking energy: -436.804 Base-Backbone interact. energy: 1.538 local terms energy: -486.889377 where: bonds (distance) C4'-P energy: -101.036 bonds (distance) P-C4' energy: -99.413 flat angles C4'-P-C4' energy: -99.145 flat angles P-C4'-P energy: -58.988 tors. eta vs tors. theta energy: -128.308 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2269.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.025574 (E_RNA) where: Base-Base interactions energy: -1562.531 where: short stacking energy: -650.837 Base-Backbone interact. energy: -1.472 local terms energy: -707.022824 where: bonds (distance) C4'-P energy: -127.845 bonds (distance) P-C4' energy: -113.786 flat angles C4'-P-C4' energy: -147.265 flat angles P-C4'-P energy: -108.692 tors. eta vs tors. theta energy: -209.435 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2172.760306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.760306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.685978 (E_RNA) where: Base-Base interactions energy: -1479.617 where: short stacking energy: -637.270 Base-Backbone interact. energy: -3.987 local terms energy: -691.082146 where: bonds (distance) C4'-P energy: -122.402 bonds (distance) P-C4' energy: -124.860 flat angles C4'-P-C4' energy: -143.272 flat angles P-C4'-P energy: -98.672 tors. eta vs tors. theta energy: -201.875 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: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2120.630972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.630972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.068461 (E_RNA) where: Base-Base interactions energy: -1464.277 where: short stacking energy: -616.537 Base-Backbone interact. energy: -4.006 local terms energy: -653.784748 where: bonds (distance) C4'-P energy: -110.081 bonds (distance) P-C4' energy: -110.734 flat angles C4'-P-C4' energy: -138.530 flat angles P-C4'-P energy: -91.441 tors. eta vs tors. theta energy: -202.999 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2025.799667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.799667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.340552 (E_RNA) where: Base-Base interactions energy: -1398.821 where: short stacking energy: -599.042 Base-Backbone interact. energy: 0.498 local terms energy: -630.017613 where: bonds (distance) C4'-P energy: -119.241 bonds (distance) P-C4' energy: -98.355 flat angles C4'-P-C4' energy: -132.868 flat angles P-C4'-P energy: -88.356 tors. eta vs tors. theta energy: -191.197 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1986.739313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.739313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.663848 (E_RNA) where: Base-Base interactions energy: -1381.958 where: short stacking energy: -588.679 Base-Backbone interact. energy: -0.600 local terms energy: -606.106311 where: bonds (distance) C4'-P energy: -103.689 bonds (distance) P-C4' energy: -117.311 flat angles C4'-P-C4' energy: -125.659 flat angles P-C4'-P energy: -70.181 tors. eta vs tors. theta energy: -189.267 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: 269 Temperature: 1.150000 Total energy: -1831.875928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.875928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.608971 (E_RNA) where: Base-Base interactions energy: -1267.041 where: short stacking energy: -524.687 Base-Backbone interact. energy: 1.838 local terms energy: -569.405664 where: bonds (distance) C4'-P energy: -113.157 bonds (distance) P-C4' energy: -121.553 flat angles C4'-P-C4' energy: -118.886 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -151.793 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: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1878.181277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.181277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.413572 (E_RNA) where: Base-Base interactions energy: -1286.393 where: short stacking energy: -515.277 Base-Backbone interact. energy: -1.105 local terms energy: -594.915481 where: bonds (distance) C4'-P energy: -102.165 bonds (distance) P-C4' energy: -102.921 flat angles C4'-P-C4' energy: -129.721 flat angles P-C4'-P energy: -87.134 tors. eta vs tors. theta energy: -172.974 Dist. restrs. and SS energy: 4.232 (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: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1683.447499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.447499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.744829 (E_RNA) where: Base-Base interactions energy: -1133.272 where: short stacking energy: -478.086 Base-Backbone interact. energy: -2.623 local terms energy: -556.850707 where: bonds (distance) C4'-P energy: -104.166 bonds (distance) P-C4' energy: -108.772 flat angles C4'-P-C4' energy: -130.041 flat angles P-C4'-P energy: -68.235 tors. eta vs tors. theta energy: -145.637 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1629.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.067668 (E_RNA) where: Base-Base interactions energy: -1110.643 where: short stacking energy: -449.975 Base-Backbone interact. energy: -3.680 local terms energy: -520.744406 where: bonds (distance) C4'-P energy: -106.761 bonds (distance) P-C4' energy: -97.619 flat angles C4'-P-C4' energy: -114.605 flat angles P-C4'-P energy: -85.309 tors. eta vs tors. theta energy: -116.450 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1512.098514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.098514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.041315 (E_RNA) where: Base-Base interactions energy: -1038.691 where: short stacking energy: -428.544 Base-Backbone interact. energy: -0.519 local terms energy: -476.831311 where: bonds (distance) C4'-P energy: -94.289 bonds (distance) P-C4' energy: -83.595 flat angles C4'-P-C4' energy: -113.161 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -123.456 Dist. restrs. and SS energy: 3.943 (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: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2276.403883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.403883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.627679 (E_RNA) where: Base-Base interactions energy: -1586.344 where: short stacking energy: -662.805 Base-Backbone interact. energy: -0.059 local terms energy: -692.224944 where: bonds (distance) C4'-P energy: -119.628 bonds (distance) P-C4' energy: -126.522 flat angles C4'-P-C4' energy: -143.475 flat angles P-C4'-P energy: -98.065 tors. eta vs tors. theta energy: -204.535 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2185.789409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.789409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.483822 (E_RNA) where: Base-Base interactions energy: -1505.976 where: short stacking energy: -652.073 Base-Backbone interact. energy: -2.542 local terms energy: -679.965992 where: bonds (distance) C4'-P energy: -122.030 bonds (distance) P-C4' energy: -116.452 flat angles C4'-P-C4' energy: -144.521 flat angles P-C4'-P energy: -94.796 tors. eta vs tors. theta energy: -202.166 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2120.421341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.421341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.504523 (E_RNA) where: Base-Base interactions energy: -1475.855 where: short stacking energy: -611.344 Base-Backbone interact. energy: -1.887 local terms energy: -645.762409 where: bonds (distance) C4'-P energy: -101.137 bonds (distance) P-C4' energy: -116.018 flat angles C4'-P-C4' energy: -147.417 flat angles P-C4'-P energy: -88.154 tors. eta vs tors. theta energy: -193.037 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: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2018.698680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.698680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.881484 (E_RNA) where: Base-Base interactions energy: -1390.442 where: short stacking energy: -576.400 Base-Backbone interact. energy: 0.847 local terms energy: -631.286325 where: bonds (distance) C4'-P energy: -113.470 bonds (distance) P-C4' energy: -112.874 flat angles C4'-P-C4' energy: -133.075 flat angles P-C4'-P energy: -77.029 tors. eta vs tors. theta energy: -194.839 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1992.842716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.842716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.942845 (E_RNA) where: Base-Base interactions energy: -1395.615 where: short stacking energy: -586.452 Base-Backbone interact. energy: -0.147 local terms energy: -600.180871 where: bonds (distance) C4'-P energy: -105.196 bonds (distance) P-C4' energy: -94.770 flat angles C4'-P-C4' energy: -124.438 flat angles P-C4'-P energy: -80.879 tors. eta vs tors. theta energy: -194.897 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1870.451014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.451014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.761027 (E_RNA) where: Base-Base interactions energy: -1300.817 where: short stacking energy: -502.997 Base-Backbone interact. energy: 0.352 local terms energy: -573.295239 where: bonds (distance) C4'-P energy: -104.046 bonds (distance) P-C4' energy: -110.652 flat angles C4'-P-C4' energy: -120.729 flat angles P-C4'-P energy: -75.289 tors. eta vs tors. theta energy: -162.579 Dist. restrs. and SS energy: 3.310 (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: 270 Temperature: 1.200000 Total energy: -1842.106694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.106694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.756321 (E_RNA) where: Base-Base interactions energy: -1276.460 where: short stacking energy: -534.084 Base-Backbone interact. energy: -3.878 local terms energy: -565.418369 where: bonds (distance) C4'-P energy: -100.382 bonds (distance) P-C4' energy: -95.941 flat angles C4'-P-C4' energy: -123.923 flat angles P-C4'-P energy: -78.826 tors. eta vs tors. theta energy: -166.346 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: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1620.041277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.041277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.717932 (E_RNA) where: Base-Base interactions energy: -1125.716 where: short stacking energy: -473.012 Base-Backbone interact. energy: -0.435 local terms energy: -497.567333 where: bonds (distance) C4'-P energy: -92.739 bonds (distance) P-C4' energy: -94.338 flat angles C4'-P-C4' energy: -111.960 flat angles P-C4'-P energy: -73.161 tors. eta vs tors. theta energy: -125.370 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1607.117390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.117390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.434639 (E_RNA) where: Base-Base interactions energy: -1101.374 where: short stacking energy: -465.803 Base-Backbone interact. energy: 3.750 local terms energy: -512.810263 where: bonds (distance) C4'-P energy: -99.484 bonds (distance) P-C4' energy: -100.536 flat angles C4'-P-C4' energy: -110.742 flat angles P-C4'-P energy: -66.230 tors. eta vs tors. theta energy: -135.818 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: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1531.384954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.384954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.892815 (E_RNA) where: Base-Base interactions energy: -1060.725 where: short stacking energy: -421.035 Base-Backbone interact. energy: 6.932 local terms energy: -483.099766 where: bonds (distance) C4'-P energy: -90.858 bonds (distance) P-C4' energy: -103.143 flat angles C4'-P-C4' energy: -108.199 flat angles P-C4'-P energy: -67.405 tors. eta vs tors. theta energy: -113.495 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2298.750762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.750762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.756745 (E_RNA) where: Base-Base interactions energy: -1602.437 where: short stacking energy: -666.992 Base-Backbone interact. energy: -2.085 local terms energy: -696.234625 where: bonds (distance) C4'-P energy: -120.030 bonds (distance) P-C4' energy: -123.923 flat angles C4'-P-C4' energy: -148.267 flat angles P-C4'-P energy: -98.971 tors. eta vs tors. theta energy: -205.044 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2185.231115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.231115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.917498 (E_RNA) where: Base-Base interactions energy: -1503.110 where: short stacking energy: -610.901 Base-Backbone interact. energy: -2.598 local terms energy: -683.210182 where: bonds (distance) C4'-P energy: -126.749 bonds (distance) P-C4' energy: -124.684 flat angles C4'-P-C4' energy: -142.944 flat angles P-C4'-P energy: -83.428 tors. eta vs tors. theta energy: -205.407 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2125.829735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.829735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.064176 (E_RNA) where: Base-Base interactions energy: -1455.099 where: short stacking energy: -596.519 Base-Backbone interact. energy: -2.662 local terms energy: -670.303363 where: bonds (distance) C4'-P energy: -138.436 bonds (distance) P-C4' energy: -115.277 flat angles C4'-P-C4' energy: -133.210 flat angles P-C4'-P energy: -84.869 tors. eta vs tors. theta energy: -198.512 Dist. restrs. and SS energy: 2.234 (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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2012.526709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.526709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.059079 (E_RNA) where: Base-Base interactions energy: -1383.781 where: short stacking energy: -584.688 Base-Backbone interact. energy: -1.561 local terms energy: -629.717606 where: bonds (distance) C4'-P energy: -122.992 bonds (distance) P-C4' energy: -106.066 flat angles C4'-P-C4' energy: -137.757 flat angles P-C4'-P energy: -89.113 tors. eta vs tors. theta energy: -173.790 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2040.063695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.063695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.318987 (E_RNA) where: Base-Base interactions energy: -1425.299 where: short stacking energy: -596.130 Base-Backbone interact. energy: -1.529 local terms energy: -617.491100 where: bonds (distance) C4'-P energy: -101.633 bonds (distance) P-C4' energy: -109.058 flat angles C4'-P-C4' energy: -123.583 flat angles P-C4'-P energy: -90.066 tors. eta vs tors. theta energy: -193.152 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1915.736966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.736966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.432298 (E_RNA) where: Base-Base interactions energy: -1306.520 where: short stacking energy: -552.542 Base-Backbone interact. energy: -2.651 local terms energy: -610.260655 where: bonds (distance) C4'-P energy: -104.384 bonds (distance) P-C4' energy: -113.337 flat angles C4'-P-C4' energy: -131.533 flat angles P-C4'-P energy: -92.951 tors. eta vs tors. theta energy: -168.057 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1813.339623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.001719 (E_RNA) where: Base-Base interactions energy: -1246.861 where: short stacking energy: -511.359 Base-Backbone interact. energy: -3.028 local terms energy: -565.112865 where: bonds (distance) C4'-P energy: -104.439 bonds (distance) P-C4' energy: -109.308 flat angles C4'-P-C4' energy: -117.147 flat angles P-C4'-P energy: -74.169 tors. eta vs tors. theta energy: -160.049 Dist. restrs. and SS energy: 1.662 (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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1658.027582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.027582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.968108 (E_RNA) where: Base-Base interactions energy: -1127.976 where: short stacking energy: -465.242 Base-Backbone interact. energy: -0.926 local terms energy: -533.066603 where: bonds (distance) C4'-P energy: -85.755 bonds (distance) P-C4' energy: -106.686 flat angles C4'-P-C4' energy: -122.652 flat angles P-C4'-P energy: -71.066 tors. eta vs tors. theta energy: -146.908 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1600.992323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.992323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.245159 (E_RNA) where: Base-Base interactions energy: -1066.704 where: short stacking energy: -419.645 Base-Backbone interact. energy: -0.542 local terms energy: -535.999544 where: bonds (distance) C4'-P energy: -102.102 bonds (distance) P-C4' energy: -114.378 flat angles C4'-P-C4' energy: -111.343 flat angles P-C4'-P energy: -84.160 tors. eta vs tors. theta energy: -124.016 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1487.312966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.312966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.686348 (E_RNA) where: Base-Base interactions energy: -1029.941 where: short stacking energy: -409.032 Base-Backbone interact. energy: -0.260 local terms energy: -465.485960 where: bonds (distance) C4'-P energy: -95.293 bonds (distance) P-C4' energy: -82.128 flat angles C4'-P-C4' energy: -115.792 flat angles P-C4'-P energy: -57.209 tors. eta vs tors. theta energy: -115.065 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2292.785184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.785184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.000851 (E_RNA) where: Base-Base interactions energy: -1576.806 where: short stacking energy: -638.952 Base-Backbone interact. energy: -2.631 local terms energy: -715.563804 where: bonds (distance) C4'-P energy: -134.079 bonds (distance) P-C4' energy: -128.094 flat angles C4'-P-C4' energy: -153.405 flat angles P-C4'-P energy: -102.337 tors. eta vs tors. theta energy: -197.649 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2201.633893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.633893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.222395 (E_RNA) where: Base-Base interactions energy: -1502.110 where: short stacking energy: -640.033 Base-Backbone interact. energy: -1.723 local terms energy: -699.390036 where: bonds (distance) C4'-P energy: -129.379 bonds (distance) P-C4' energy: -123.875 flat angles C4'-P-C4' energy: -141.722 flat angles P-C4'-P energy: -96.126 tors. eta vs tors. theta energy: -208.288 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: 272 Temperature: 1.000000 Total energy: -2120.627814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.627814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.738286 (E_RNA) where: Base-Base interactions energy: -1459.349 where: short stacking energy: -612.015 Base-Backbone interact. energy: -1.488 local terms energy: -661.901711 where: bonds (distance) C4'-P energy: -124.461 bonds (distance) P-C4' energy: -128.763 flat angles C4'-P-C4' energy: -135.314 flat angles P-C4'-P energy: -85.830 tors. eta vs tors. theta energy: -187.534 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2015.195138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.195138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.136096 (E_RNA) where: Base-Base interactions energy: -1390.619 where: short stacking energy: -598.874 Base-Backbone interact. energy: -1.049 local terms energy: -625.467562 where: bonds (distance) C4'-P energy: -116.290 bonds (distance) P-C4' energy: -113.564 flat angles C4'-P-C4' energy: -119.155 flat angles P-C4'-P energy: -99.379 tors. eta vs tors. theta energy: -177.080 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2039.479909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.479909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.939477 (E_RNA) where: Base-Base interactions energy: -1403.773 where: short stacking energy: -595.274 Base-Backbone interact. energy: -2.203 local terms energy: -634.963443 where: bonds (distance) C4'-P energy: -103.878 bonds (distance) P-C4' energy: -120.258 flat angles C4'-P-C4' energy: -133.754 flat angles P-C4'-P energy: -78.654 tors. eta vs tors. theta energy: -198.419 Dist. restrs. and SS energy: 1.460 (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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1861.457095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.457095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.864929 (E_RNA) where: Base-Base interactions energy: -1301.313 where: short stacking energy: -527.629 Base-Backbone interact. energy: -2.771 local terms energy: -561.781713 where: bonds (distance) C4'-P energy: -90.930 bonds (distance) P-C4' energy: -111.837 flat angles C4'-P-C4' energy: -132.673 flat angles P-C4'-P energy: -75.697 tors. eta vs tors. theta energy: -150.645 Dist. restrs. and SS energy: 4.408 (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: 272 Temperature: 1.200000 Total energy: -1780.185320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.185320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.564175 (E_RNA) where: Base-Base interactions energy: -1203.389 where: short stacking energy: -486.186 Base-Backbone interact. energy: -2.396 local terms energy: -578.779051 where: bonds (distance) C4'-P energy: -116.142 bonds (distance) P-C4' energy: -114.054 flat angles C4'-P-C4' energy: -124.290 flat angles P-C4'-P energy: -60.894 tors. eta vs tors. theta energy: -163.399 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1677.420459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.420459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.126297 (E_RNA) where: Base-Base interactions energy: -1132.639 where: short stacking energy: -475.513 Base-Backbone interact. energy: -1.699 local terms energy: -545.788535 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -102.940 flat angles C4'-P-C4' energy: -118.298 flat angles P-C4'-P energy: -76.721 tors. eta vs tors. theta energy: -139.273 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1565.719533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.719533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.923165 (E_RNA) where: Base-Base interactions energy: -1064.668 where: short stacking energy: -453.506 Base-Backbone interact. energy: -1.200 local terms energy: -503.055030 where: bonds (distance) C4'-P energy: -86.081 bonds (distance) P-C4' energy: -97.030 flat angles C4'-P-C4' energy: -117.839 flat angles P-C4'-P energy: -76.501 tors. eta vs tors. theta energy: -125.603 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1512.269512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.426435 (E_RNA) where: Base-Base interactions energy: -1020.675 where: short stacking energy: -413.463 Base-Backbone interact. energy: -1.022 local terms energy: -495.729003 where: bonds (distance) C4'-P energy: -115.613 bonds (distance) P-C4' energy: -94.248 flat angles C4'-P-C4' energy: -104.291 flat angles P-C4'-P energy: -59.794 tors. eta vs tors. theta energy: -121.784 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2288.372661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.372661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.318649 (E_RNA) where: Base-Base interactions energy: -1585.175 where: short stacking energy: -654.589 Base-Backbone interact. energy: -2.747 local terms energy: -703.396073 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -129.674 flat angles C4'-P-C4' energy: -144.073 flat angles P-C4'-P energy: -104.143 tors. eta vs tors. theta energy: -204.952 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2218.575633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.575633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.438452 (E_RNA) where: Base-Base interactions energy: -1537.476 where: short stacking energy: -639.546 Base-Backbone interact. energy: -0.506 local terms energy: -682.455862 where: bonds (distance) C4'-P energy: -120.508 bonds (distance) P-C4' energy: -122.472 flat angles C4'-P-C4' energy: -137.187 flat angles P-C4'-P energy: -98.941 tors. eta vs tors. theta energy: -203.347 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: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2122.571897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.480908 (E_RNA) where: Base-Base interactions energy: -1460.784 where: short stacking energy: -609.160 Base-Backbone interact. energy: -3.324 local terms energy: -661.372258 where: bonds (distance) C4'-P energy: -122.846 bonds (distance) P-C4' energy: -127.885 flat angles C4'-P-C4' energy: -138.183 flat angles P-C4'-P energy: -84.523 tors. eta vs tors. theta energy: -187.936 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2016.400670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.400670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.796012 (E_RNA) where: Base-Base interactions energy: -1386.213 where: short stacking energy: -576.940 Base-Backbone interact. energy: -0.743 local terms energy: -632.840502 where: bonds (distance) C4'-P energy: -108.930 bonds (distance) P-C4' energy: -127.273 flat angles C4'-P-C4' energy: -128.265 flat angles P-C4'-P energy: -86.391 tors. eta vs tors. theta energy: -181.982 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2009.257684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.257684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.654574 (E_RNA) where: Base-Base interactions energy: -1372.409 where: short stacking energy: -567.490 Base-Backbone interact. energy: -0.745 local terms energy: -639.501178 where: bonds (distance) C4'-P energy: -115.150 bonds (distance) P-C4' energy: -111.010 flat angles C4'-P-C4' energy: -133.011 flat angles P-C4'-P energy: -88.337 tors. eta vs tors. theta energy: -191.993 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1836.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.342169 (E_RNA) where: Base-Base interactions energy: -1253.347 where: short stacking energy: -518.106 Base-Backbone interact. energy: -0.481 local terms energy: -585.513904 where: bonds (distance) C4'-P energy: -109.382 bonds (distance) P-C4' energy: -98.596 flat angles C4'-P-C4' energy: -132.975 flat angles P-C4'-P energy: -81.309 tors. eta vs tors. theta energy: -163.253 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1795.044946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.044946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.242082 (E_RNA) where: Base-Base interactions energy: -1223.848 where: short stacking energy: -505.627 Base-Backbone interact. energy: -2.503 local terms energy: -572.891406 where: bonds (distance) C4'-P energy: -99.541 bonds (distance) P-C4' energy: -110.239 flat angles C4'-P-C4' energy: -128.714 flat angles P-C4'-P energy: -77.131 tors. eta vs tors. theta energy: -157.267 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: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1689.229626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.229626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.425887 (E_RNA) where: Base-Base interactions energy: -1169.114 where: short stacking energy: -483.334 Base-Backbone interact. energy: -2.223 local terms energy: -523.088981 where: bonds (distance) C4'-P energy: -93.718 bonds (distance) P-C4' energy: -98.881 flat angles C4'-P-C4' energy: -105.247 flat angles P-C4'-P energy: -85.531 tors. eta vs tors. theta energy: -139.713 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1567.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.300697 (E_RNA) where: Base-Base interactions energy: -1067.301 where: short stacking energy: -439.779 Base-Backbone interact. energy: -1.951 local terms energy: -501.048706 where: bonds (distance) C4'-P energy: -100.523 bonds (distance) P-C4' energy: -98.939 flat angles C4'-P-C4' energy: -117.453 flat angles P-C4'-P energy: -74.811 tors. eta vs tors. theta energy: -109.322 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1460.985828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.985828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.527732 (E_RNA) where: Base-Base interactions energy: -989.928 where: short stacking energy: -400.470 Base-Backbone interact. energy: 0.544 local terms energy: -486.143272 where: bonds (distance) C4'-P energy: -92.906 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -122.656 flat angles P-C4'-P energy: -78.271 tors. eta vs tors. theta energy: -115.603 Dist. restrs. and SS energy: 14.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2277.682869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.682869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.126534 (E_RNA) where: Base-Base interactions energy: -1603.000 where: short stacking energy: -661.107 Base-Backbone interact. energy: -0.864 local terms energy: -676.262515 where: bonds (distance) C4'-P energy: -116.949 bonds (distance) P-C4' energy: -113.228 flat angles C4'-P-C4' energy: -141.584 flat angles P-C4'-P energy: -93.901 tors. eta vs tors. theta energy: -210.602 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2202.260493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.260493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.229891 (E_RNA) where: Base-Base interactions energy: -1525.351 where: short stacking energy: -651.559 Base-Backbone interact. energy: -2.159 local terms energy: -679.720599 where: bonds (distance) C4'-P energy: -120.209 bonds (distance) P-C4' energy: -101.175 flat angles C4'-P-C4' energy: -143.135 flat angles P-C4'-P energy: -107.384 tors. eta vs tors. theta energy: -207.817 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2080.093975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.093975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.213126 (E_RNA) where: Base-Base interactions energy: -1441.469 where: short stacking energy: -593.675 Base-Backbone interact. energy: 0.784 local terms energy: -646.528049 where: bonds (distance) C4'-P energy: -120.505 bonds (distance) P-C4' energy: -122.604 flat angles C4'-P-C4' energy: -130.951 flat angles P-C4'-P energy: -87.081 tors. eta vs tors. theta energy: -185.386 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: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2064.806428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.806428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.540871 (E_RNA) where: Base-Base interactions energy: -1410.567 where: short stacking energy: -591.483 Base-Backbone interact. energy: -1.056 local terms energy: -655.917464 where: bonds (distance) C4'-P energy: -115.302 bonds (distance) P-C4' energy: -109.747 flat angles C4'-P-C4' energy: -131.413 flat angles P-C4'-P energy: -101.810 tors. eta vs tors. theta energy: -197.646 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: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2019.318183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.318183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.189082 (E_RNA) where: Base-Base interactions energy: -1389.792 where: short stacking energy: -588.192 Base-Backbone interact. energy: -3.205 local terms energy: -629.191510 where: bonds (distance) C4'-P energy: -100.654 bonds (distance) P-C4' energy: -112.979 flat angles C4'-P-C4' energy: -128.574 flat angles P-C4'-P energy: -92.983 tors. eta vs tors. theta energy: -194.001 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: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1848.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.227612 (E_RNA) where: Base-Base interactions energy: -1272.760 where: short stacking energy: -517.065 Base-Backbone interact. energy: -0.973 local terms energy: -576.495148 where: bonds (distance) C4'-P energy: -118.731 bonds (distance) P-C4' energy: -106.795 flat angles C4'-P-C4' energy: -116.935 flat angles P-C4'-P energy: -75.175 tors. eta vs tors. theta energy: -158.859 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1757.054997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.054997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.545876 (E_RNA) where: Base-Base interactions energy: -1225.879 where: short stacking energy: -507.403 Base-Backbone interact. energy: 5.552 local terms energy: -541.219010 where: bonds (distance) C4'-P energy: -105.801 bonds (distance) P-C4' energy: -93.548 flat angles C4'-P-C4' energy: -125.144 flat angles P-C4'-P energy: -70.967 tors. eta vs tors. theta energy: -145.759 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1689.883193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.883193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.252780 (E_RNA) where: Base-Base interactions energy: -1152.089 where: short stacking energy: -486.202 Base-Backbone interact. energy: -0.487 local terms energy: -543.677476 where: bonds (distance) C4'-P energy: -99.726 bonds (distance) P-C4' energy: -91.892 flat angles C4'-P-C4' energy: -132.475 flat angles P-C4'-P energy: -79.066 tors. eta vs tors. theta energy: -140.519 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1596.931737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.931737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.109299 (E_RNA) where: Base-Base interactions energy: -1066.615 where: short stacking energy: -434.134 Base-Backbone interact. energy: -2.247 local terms energy: -532.247765 where: bonds (distance) C4'-P energy: -111.507 bonds (distance) P-C4' energy: -103.351 flat angles C4'-P-C4' energy: -123.093 flat angles P-C4'-P energy: -76.550 tors. eta vs tors. theta energy: -117.746 Dist. restrs. and SS energy: 4.178 (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: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1486.179628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.179628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.642109 (E_RNA) where: Base-Base interactions energy: -982.995 where: short stacking energy: -409.055 Base-Backbone interact. energy: -0.915 local terms energy: -510.731590 where: bonds (distance) C4'-P energy: -102.601 bonds (distance) P-C4' energy: -96.685 flat angles C4'-P-C4' energy: -118.876 flat angles P-C4'-P energy: -69.413 tors. eta vs tors. theta energy: -123.156 Dist. restrs. and SS energy: 8.462 (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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2278.735839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.735839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.197108 (E_RNA) where: Base-Base interactions energy: -1583.234 where: short stacking energy: -675.978 Base-Backbone interact. energy: -0.770 local terms energy: -696.192721 where: bonds (distance) C4'-P energy: -120.168 bonds (distance) P-C4' energy: -126.980 flat angles C4'-P-C4' energy: -143.928 flat angles P-C4'-P energy: -101.066 tors. eta vs tors. theta energy: -204.050 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2185.111390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.111390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.152871 (E_RNA) where: Base-Base interactions energy: -1520.295 where: short stacking energy: -659.174 Base-Backbone interact. energy: -0.613 local terms energy: -667.244614 where: bonds (distance) C4'-P energy: -106.754 bonds (distance) P-C4' energy: -109.454 flat angles C4'-P-C4' energy: -133.476 flat angles P-C4'-P energy: -95.589 tors. eta vs tors. theta energy: -221.971 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: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2103.786399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.786399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.333783 (E_RNA) where: Base-Base interactions energy: -1451.336 where: short stacking energy: -613.583 Base-Backbone interact. energy: -1.160 local terms energy: -653.837145 where: bonds (distance) C4'-P energy: -128.687 bonds (distance) P-C4' energy: -89.787 flat angles C4'-P-C4' energy: -148.513 flat angles P-C4'-P energy: -94.699 tors. eta vs tors. theta energy: -192.152 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2066.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.243337 (E_RNA) where: Base-Base interactions energy: -1418.225 where: short stacking energy: -571.548 Base-Backbone interact. energy: -0.938 local terms energy: -650.080345 where: bonds (distance) C4'-P energy: -117.967 bonds (distance) P-C4' energy: -109.054 flat angles C4'-P-C4' energy: -135.257 flat angles P-C4'-P energy: -92.716 tors. eta vs tors. theta energy: -195.086 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2021.166935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.166935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.110315 (E_RNA) where: Base-Base interactions energy: -1397.261 where: short stacking energy: -578.028 Base-Backbone interact. energy: -0.457 local terms energy: -626.392641 where: bonds (distance) C4'-P energy: -118.142 bonds (distance) P-C4' energy: -104.199 flat angles C4'-P-C4' energy: -132.845 flat angles P-C4'-P energy: -88.307 tors. eta vs tors. theta energy: -182.900 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: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1858.315695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.315695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.493428 (E_RNA) where: Base-Base interactions energy: -1295.872 where: short stacking energy: -532.608 Base-Backbone interact. energy: -2.947 local terms energy: -564.673864 where: bonds (distance) C4'-P energy: -99.371 bonds (distance) P-C4' energy: -99.878 flat angles C4'-P-C4' energy: -122.106 flat angles P-C4'-P energy: -77.511 tors. eta vs tors. theta energy: -165.808 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: 7, replica: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1738.329690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.329690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.247504 (E_RNA) where: Base-Base interactions energy: -1174.742 where: short stacking energy: -499.377 Base-Backbone interact. energy: -2.436 local terms energy: -564.069736 where: bonds (distance) C4'-P energy: -95.580 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -126.682 flat angles P-C4'-P energy: -81.259 tors. eta vs tors. theta energy: -150.610 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1691.495140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.495140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.927242 (E_RNA) where: Base-Base interactions energy: -1144.658 where: short stacking energy: -483.647 Base-Backbone interact. energy: -2.310 local terms energy: -546.958477 where: bonds (distance) C4'-P energy: -103.923 bonds (distance) P-C4' energy: -110.631 flat angles C4'-P-C4' energy: -116.627 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -140.073 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1579.870520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.870520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.603759 (E_RNA) where: Base-Base interactions energy: -1075.966 where: short stacking energy: -441.117 Base-Backbone interact. energy: -2.025 local terms energy: -504.612781 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -106.686 flat angles C4'-P-C4' energy: -93.516 flat angles P-C4'-P energy: -77.180 tors. eta vs tors. theta energy: -131.359 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: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1511.897611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.897611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.236613 (E_RNA) where: Base-Base interactions energy: -1011.010 where: short stacking energy: -418.629 Base-Backbone interact. energy: -1.753 local terms energy: -502.473827 where: bonds (distance) C4'-P energy: -93.463 bonds (distance) P-C4' energy: -102.812 flat angles C4'-P-C4' energy: -108.743 flat angles P-C4'-P energy: -69.007 tors. eta vs tors. theta energy: -128.449 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: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2273.144330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.144330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.889381 (E_RNA) where: Base-Base interactions energy: -1591.909 where: short stacking energy: -650.087 Base-Backbone interact. energy: -2.515 local terms energy: -680.465003 where: bonds (distance) C4'-P energy: -125.054 bonds (distance) P-C4' energy: -124.779 flat angles C4'-P-C4' energy: -139.435 flat angles P-C4'-P energy: -92.308 tors. eta vs tors. theta energy: -198.889 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2204.988412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.988412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.974673 (E_RNA) where: Base-Base interactions energy: -1511.671 where: short stacking energy: -645.571 Base-Backbone interact. energy: -2.635 local terms energy: -693.668050 where: bonds (distance) C4'-P energy: -118.943 bonds (distance) P-C4' energy: -121.043 flat angles C4'-P-C4' energy: -148.648 flat angles P-C4'-P energy: -95.813 tors. eta vs tors. theta energy: -209.221 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2107.860334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.860334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.351150 (E_RNA) where: Base-Base interactions energy: -1437.643 where: short stacking energy: -587.639 Base-Backbone interact. energy: -3.738 local terms energy: -669.969866 where: bonds (distance) C4'-P energy: -120.209 bonds (distance) P-C4' energy: -128.303 flat angles C4'-P-C4' energy: -130.356 flat angles P-C4'-P energy: -95.894 tors. eta vs tors. theta energy: -195.208 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2053.843136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.843136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.936121 (E_RNA) where: Base-Base interactions energy: -1415.988 where: short stacking energy: -581.872 Base-Backbone interact. energy: -4.167 local terms energy: -635.781254 where: bonds (distance) C4'-P energy: -111.198 bonds (distance) P-C4' energy: -122.132 flat angles C4'-P-C4' energy: -126.199 flat angles P-C4'-P energy: -80.295 tors. eta vs tors. theta energy: -195.957 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2016.589167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.589167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.377942 (E_RNA) where: Base-Base interactions energy: -1389.369 where: short stacking energy: -598.332 Base-Backbone interact. energy: 1.278 local terms energy: -632.287057 where: bonds (distance) C4'-P energy: -110.092 bonds (distance) P-C4' energy: -110.529 flat angles C4'-P-C4' energy: -137.730 flat angles P-C4'-P energy: -78.126 tors. eta vs tors. theta energy: -195.810 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1863.529626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.529626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.472766 (E_RNA) where: Base-Base interactions energy: -1296.868 where: short stacking energy: -525.367 Base-Backbone interact. energy: -3.367 local terms energy: -565.237122 where: bonds (distance) C4'-P energy: -86.230 bonds (distance) P-C4' energy: -109.334 flat angles C4'-P-C4' energy: -132.362 flat angles P-C4'-P energy: -80.532 tors. eta vs tors. theta energy: -156.779 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1761.752901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.752901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.761156 (E_RNA) where: Base-Base interactions energy: -1215.978 where: short stacking energy: -509.846 Base-Backbone interact. energy: 1.248 local terms energy: -551.030919 where: bonds (distance) C4'-P energy: -98.552 bonds (distance) P-C4' energy: -99.755 flat angles C4'-P-C4' energy: -108.944 flat angles P-C4'-P energy: -86.494 tors. eta vs tors. theta energy: -157.286 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1690.075294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.075294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.484684 (E_RNA) where: Base-Base interactions energy: -1160.879 where: short stacking energy: -484.949 Base-Backbone interact. energy: -1.284 local terms energy: -531.321963 where: bonds (distance) C4'-P energy: -109.596 bonds (distance) P-C4' energy: -89.088 flat angles C4'-P-C4' energy: -125.420 flat angles P-C4'-P energy: -61.694 tors. eta vs tors. theta energy: -145.525 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1567.929992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.929992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.575665 (E_RNA) where: Base-Base interactions energy: -1048.208 where: short stacking energy: -433.857 Base-Backbone interact. energy: 1.189 local terms energy: -525.556827 where: bonds (distance) C4'-P energy: -91.809 bonds (distance) P-C4' energy: -109.728 flat angles C4'-P-C4' energy: -116.729 flat angles P-C4'-P energy: -73.102 tors. eta vs tors. theta energy: -134.189 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: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1507.554143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.554143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.720661 (E_RNA) where: Base-Base interactions energy: -1013.434 where: short stacking energy: -420.454 Base-Backbone interact. energy: -3.446 local terms energy: -500.840937 where: bonds (distance) C4'-P energy: -96.976 bonds (distance) P-C4' energy: -109.283 flat angles C4'-P-C4' energy: -108.169 flat angles P-C4'-P energy: -70.168 tors. eta vs tors. theta energy: -116.245 Dist. restrs. and SS energy: 10.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2280.897281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.897281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.588593 (E_RNA) where: Base-Base interactions energy: -1607.376 where: short stacking energy: -650.815 Base-Backbone interact. energy: -1.175 local terms energy: -675.037358 where: bonds (distance) C4'-P energy: -129.749 bonds (distance) P-C4' energy: -115.393 flat angles C4'-P-C4' energy: -144.310 flat angles P-C4'-P energy: -85.573 tors. eta vs tors. theta energy: -200.012 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2198.380437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.380437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.216705 (E_RNA) where: Base-Base interactions energy: -1499.915 where: short stacking energy: -636.489 Base-Backbone interact. energy: -1.564 local terms energy: -699.737155 where: bonds (distance) C4'-P energy: -123.453 bonds (distance) P-C4' energy: -120.536 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -105.686 tors. eta vs tors. theta energy: -202.745 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: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2098.035573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.035573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.987858 (E_RNA) where: Base-Base interactions energy: -1430.471 where: short stacking energy: -559.881 Base-Backbone interact. energy: -2.852 local terms energy: -666.665202 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -124.015 flat angles C4'-P-C4' energy: -140.228 flat angles P-C4'-P energy: -96.219 tors. eta vs tors. theta energy: -188.828 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2063.074829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.074829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.034360 (E_RNA) where: Base-Base interactions energy: -1421.119 where: short stacking energy: -596.295 Base-Backbone interact. energy: 0.181 local terms energy: -644.096451 where: bonds (distance) C4'-P energy: -108.611 bonds (distance) P-C4' energy: -122.255 flat angles C4'-P-C4' energy: -131.592 flat angles P-C4'-P energy: -89.300 tors. eta vs tors. theta energy: -192.338 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1966.321392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.321392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.644297 (E_RNA) where: Base-Base interactions energy: -1358.140 where: short stacking energy: -588.799 Base-Backbone interact. energy: -0.910 local terms energy: -608.593346 where: bonds (distance) C4'-P energy: -93.922 bonds (distance) P-C4' energy: -111.015 flat angles C4'-P-C4' energy: -134.026 flat angles P-C4'-P energy: -93.273 tors. eta vs tors. theta energy: -176.357 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1865.169195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.169195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.203879 (E_RNA) where: Base-Base interactions energy: -1288.959 where: short stacking energy: -519.855 Base-Backbone interact. energy: -0.470 local terms energy: -579.774047 where: bonds (distance) C4'-P energy: -108.273 bonds (distance) P-C4' energy: -105.110 flat angles C4'-P-C4' energy: -119.754 flat angles P-C4'-P energy: -83.606 tors. eta vs tors. theta energy: -163.032 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: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1733.670265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.670265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.599651 (E_RNA) where: Base-Base interactions energy: -1188.104 where: short stacking energy: -509.925 Base-Backbone interact. energy: 4.075 local terms energy: -553.570589 where: bonds (distance) C4'-P energy: -93.294 bonds (distance) P-C4' energy: -97.634 flat angles C4'-P-C4' energy: -136.467 flat angles P-C4'-P energy: -72.991 tors. eta vs tors. theta energy: -153.185 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1689.970331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.970331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.812801 (E_RNA) where: Base-Base interactions energy: -1182.436 where: short stacking energy: -477.135 Base-Backbone interact. energy: -1.217 local terms energy: -509.159425 where: bonds (distance) C4'-P energy: -89.839 bonds (distance) P-C4' energy: -109.182 flat angles C4'-P-C4' energy: -104.387 flat angles P-C4'-P energy: -59.186 tors. eta vs tors. theta energy: -146.565 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1580.475257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.475257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.551435 (E_RNA) where: Base-Base interactions energy: -1061.641 where: short stacking energy: -428.854 Base-Backbone interact. energy: -2.831 local terms energy: -520.079431 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -99.670 flat angles C4'-P-C4' energy: -110.581 flat angles P-C4'-P energy: -81.465 tors. eta vs tors. theta energy: -119.519 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: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1516.944148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.944148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.888337 (E_RNA) where: Base-Base interactions energy: -1010.376 where: short stacking energy: -425.734 Base-Backbone interact. energy: 0.731 local terms energy: -511.242760 where: bonds (distance) C4'-P energy: -100.971 bonds (distance) P-C4' energy: -112.333 flat angles C4'-P-C4' energy: -108.856 flat angles P-C4'-P energy: -59.587 tors. eta vs tors. theta energy: -129.497 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2267.964878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.964878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.570432 (E_RNA) where: Base-Base interactions energy: -1590.815 where: short stacking energy: -660.766 Base-Backbone interact. energy: -1.883 local terms energy: -677.872524 where: bonds (distance) C4'-P energy: -115.246 bonds (distance) P-C4' energy: -118.094 flat angles C4'-P-C4' energy: -147.374 flat angles P-C4'-P energy: -92.337 tors. eta vs tors. theta energy: -204.822 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2177.691207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.691207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.476826 (E_RNA) where: Base-Base interactions energy: -1478.092 where: short stacking energy: -646.591 Base-Backbone interact. energy: 0.132 local terms energy: -703.516390 where: bonds (distance) C4'-P energy: -118.771 bonds (distance) P-C4' energy: -138.284 flat angles C4'-P-C4' energy: -137.092 flat angles P-C4'-P energy: -94.609 tors. eta vs tors. theta energy: -214.760 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2093.362504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.362504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.473240 (E_RNA) where: Base-Base interactions energy: -1420.068 where: short stacking energy: -592.424 Base-Backbone interact. energy: -2.601 local terms energy: -672.804257 where: bonds (distance) C4'-P energy: -121.108 bonds (distance) P-C4' energy: -126.005 flat angles C4'-P-C4' energy: -135.237 flat angles P-C4'-P energy: -99.894 tors. eta vs tors. theta energy: -190.561 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2066.589486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.589486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.846557 (E_RNA) where: Base-Base interactions energy: -1434.958 where: short stacking energy: -611.222 Base-Backbone interact. energy: -0.624 local terms energy: -634.264817 where: bonds (distance) C4'-P energy: -103.627 bonds (distance) P-C4' energy: -114.241 flat angles C4'-P-C4' energy: -135.239 flat angles P-C4'-P energy: -94.162 tors. eta vs tors. theta energy: -186.996 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1964.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.795391 (E_RNA) where: Base-Base interactions energy: -1343.730 where: short stacking energy: -543.173 Base-Backbone interact. energy: -2.123 local terms energy: -619.942798 where: bonds (distance) C4'-P energy: -120.358 bonds (distance) P-C4' energy: -93.124 flat angles C4'-P-C4' energy: -143.799 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -172.451 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1838.310721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.310721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.083490 (E_RNA) where: Base-Base interactions energy: -1256.651 where: short stacking energy: -532.002 Base-Backbone interact. energy: -2.939 local terms energy: -585.492979 where: bonds (distance) C4'-P energy: -105.152 bonds (distance) P-C4' energy: -121.175 flat angles C4'-P-C4' energy: -135.864 flat angles P-C4'-P energy: -70.719 tors. eta vs tors. theta energy: -152.582 Dist. restrs. and SS energy: 6.773 (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: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1723.008691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.008691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.676441 (E_RNA) where: Base-Base interactions energy: -1191.091 where: short stacking energy: -497.356 Base-Backbone interact. energy: 6.191 local terms energy: -543.776444 where: bonds (distance) C4'-P energy: -96.773 bonds (distance) P-C4' energy: -109.054 flat angles C4'-P-C4' energy: -124.715 flat angles P-C4'-P energy: -73.064 tors. eta vs tors. theta energy: -140.170 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1688.036073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.036073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.173563 (E_RNA) where: Base-Base interactions energy: -1169.623 where: short stacking energy: -473.348 Base-Backbone interact. energy: -3.423 local terms energy: -520.128115 where: bonds (distance) C4'-P energy: -113.556 bonds (distance) P-C4' energy: -101.019 flat angles C4'-P-C4' energy: -111.066 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -142.691 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: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1608.233479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.233479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.734687 (E_RNA) where: Base-Base interactions energy: -1128.850 where: short stacking energy: -460.773 Base-Backbone interact. energy: 3.135 local terms energy: -485.020165 where: bonds (distance) C4'-P energy: -86.003 bonds (distance) P-C4' energy: -99.837 flat angles C4'-P-C4' energy: -95.687 flat angles P-C4'-P energy: -75.102 tors. eta vs tors. theta energy: -128.391 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: 10, replica: 7 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1494.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.953413 (E_RNA) where: Base-Base interactions energy: -984.469 where: short stacking energy: -396.064 Base-Backbone interact. energy: 0.158 local terms energy: -517.642606 where: bonds (distance) C4'-P energy: -90.258 bonds (distance) P-C4' energy: -116.265 flat angles C4'-P-C4' energy: -113.040 flat angles P-C4'-P energy: -73.818 tors. eta vs tors. theta energy: -124.261 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2279.866866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.866866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.327194 (E_RNA) where: Base-Base interactions energy: -1577.607 where: short stacking energy: -637.054 Base-Backbone interact. energy: -2.148 local terms energy: -702.571833 where: bonds (distance) C4'-P energy: -115.037 bonds (distance) P-C4' energy: -131.418 flat angles C4'-P-C4' energy: -148.661 flat angles P-C4'-P energy: -100.086 tors. eta vs tors. theta energy: -207.370 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2180.570999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.570999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.457986 (E_RNA) where: Base-Base interactions energy: -1510.285 where: short stacking energy: -639.074 Base-Backbone interact. energy: 2.064 local terms energy: -674.236764 where: bonds (distance) C4'-P energy: -122.545 bonds (distance) P-C4' energy: -117.051 flat angles C4'-P-C4' energy: -140.162 flat angles P-C4'-P energy: -95.488 tors. eta vs tors. theta energy: -198.991 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2097.794764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.794764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.656128 (E_RNA) where: Base-Base interactions energy: -1423.894 where: short stacking energy: -620.939 Base-Backbone interact. energy: -1.793 local terms energy: -674.968631 where: bonds (distance) C4'-P energy: -117.066 bonds (distance) P-C4' energy: -131.420 flat angles C4'-P-C4' energy: -144.902 flat angles P-C4'-P energy: -89.818 tors. eta vs tors. theta energy: -191.763 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2060.358343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.358343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.375974 (E_RNA) where: Base-Base interactions energy: -1426.343 where: short stacking energy: -586.534 Base-Backbone interact. energy: 0.129 local terms energy: -636.161068 where: bonds (distance) C4'-P energy: -121.851 bonds (distance) P-C4' energy: -110.122 flat angles C4'-P-C4' energy: -127.832 flat angles P-C4'-P energy: -88.545 tors. eta vs tors. theta energy: -187.810 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1964.996752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.996752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.474067 (E_RNA) where: Base-Base interactions energy: -1364.423 where: short stacking energy: -562.610 Base-Backbone interact. energy: 0.138 local terms energy: -603.188454 where: bonds (distance) C4'-P energy: -96.739 bonds (distance) P-C4' energy: -106.314 flat angles C4'-P-C4' energy: -137.744 flat angles P-C4'-P energy: -78.809 tors. eta vs tors. theta energy: -183.582 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: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1853.550978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.550978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.776650 (E_RNA) where: Base-Base interactions energy: -1302.558 where: short stacking energy: -524.712 Base-Backbone interact. energy: -0.936 local terms energy: -552.282255 where: bonds (distance) C4'-P energy: -90.891 bonds (distance) P-C4' energy: -98.458 flat angles C4'-P-C4' energy: -120.665 flat angles P-C4'-P energy: -81.807 tors. eta vs tors. theta energy: -160.462 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1736.485507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.485507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.652127 (E_RNA) where: Base-Base interactions energy: -1178.021 where: short stacking energy: -500.764 Base-Backbone interact. energy: -2.157 local terms energy: -559.474180 where: bonds (distance) C4'-P energy: -107.127 bonds (distance) P-C4' energy: -106.677 flat angles C4'-P-C4' energy: -125.473 flat angles P-C4'-P energy: -75.074 tors. eta vs tors. theta energy: -145.123 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1668.837439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.837439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.186725 (E_RNA) where: Base-Base interactions energy: -1173.758 where: short stacking energy: -484.032 Base-Backbone interact. energy: -2.903 local terms energy: -496.525815 where: bonds (distance) C4'-P energy: -78.193 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -122.097 flat angles P-C4'-P energy: -69.766 tors. eta vs tors. theta energy: -142.668 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1610.432235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.432235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.653212 (E_RNA) where: Base-Base interactions energy: -1098.282 where: short stacking energy: -435.407 Base-Backbone interact. energy: 1.137 local terms energy: -517.508592 where: bonds (distance) C4'-P energy: -79.634 bonds (distance) P-C4' energy: -103.395 flat angles C4'-P-C4' energy: -118.225 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -137.340 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: 10, replica: 7 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1480.919715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.919715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.043360 (E_RNA) where: Base-Base interactions energy: -997.751 where: short stacking energy: -416.796 Base-Backbone interact. energy: 2.813 local terms energy: -493.105339 where: bonds (distance) C4'-P energy: -83.433 bonds (distance) P-C4' energy: -101.133 flat angles C4'-P-C4' energy: -118.982 flat angles P-C4'-P energy: -67.427 tors. eta vs tors. theta energy: -122.130 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2286.114620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.114620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.568171 (E_RNA) where: Base-Base interactions energy: -1584.392 where: short stacking energy: -687.306 Base-Backbone interact. energy: -2.328 local terms energy: -700.847854 where: bonds (distance) C4'-P energy: -128.176 bonds (distance) P-C4' energy: -122.409 flat angles C4'-P-C4' energy: -145.778 flat angles P-C4'-P energy: -95.975 tors. eta vs tors. theta energy: -208.511 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2151.473366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.473366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.712825 (E_RNA) where: Base-Base interactions energy: -1485.811 where: short stacking energy: -640.130 Base-Backbone interact. energy: -3.014 local terms energy: -665.887965 where: bonds (distance) C4'-P energy: -106.906 bonds (distance) P-C4' energy: -118.241 flat angles C4'-P-C4' energy: -130.355 flat angles P-C4'-P energy: -107.083 tors. eta vs tors. theta energy: -203.302 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: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2116.460713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.460713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.690728 (E_RNA) where: Base-Base interactions energy: -1442.914 where: short stacking energy: -606.999 Base-Backbone interact. energy: -5.492 local terms energy: -669.284799 where: bonds (distance) C4'-P energy: -125.529 bonds (distance) P-C4' energy: -118.641 flat angles C4'-P-C4' energy: -138.829 flat angles P-C4'-P energy: -94.356 tors. eta vs tors. theta energy: -191.930 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2070.187233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.187233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.952900 (E_RNA) where: Base-Base interactions energy: -1427.934 where: short stacking energy: -587.950 Base-Backbone interact. energy: -2.779 local terms energy: -641.240424 where: bonds (distance) C4'-P energy: -117.864 bonds (distance) P-C4' energy: -114.067 flat angles C4'-P-C4' energy: -141.270 flat angles P-C4'-P energy: -87.333 tors. eta vs tors. theta energy: -180.706 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1989.071001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.071001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.181707 (E_RNA) where: Base-Base interactions energy: -1354.829 where: short stacking energy: -573.411 Base-Backbone interact. energy: -3.596 local terms energy: -633.756327 where: bonds (distance) C4'-P energy: -110.180 bonds (distance) P-C4' energy: -111.871 flat angles C4'-P-C4' energy: -139.217 flat angles P-C4'-P energy: -89.304 tors. eta vs tors. theta energy: -183.185 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1812.027010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.027010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.043545 (E_RNA) where: Base-Base interactions energy: -1244.780 where: short stacking energy: -513.867 Base-Backbone interact. energy: -5.152 local terms energy: -565.111739 where: bonds (distance) C4'-P energy: -101.413 bonds (distance) P-C4' energy: -112.691 flat angles C4'-P-C4' energy: -109.895 flat angles P-C4'-P energy: -88.419 tors. eta vs tors. theta energy: -152.693 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: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1759.973377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.973377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.757918 (E_RNA) where: Base-Base interactions energy: -1183.261 where: short stacking energy: -474.327 Base-Backbone interact. energy: -2.242 local terms energy: -577.254498 where: bonds (distance) C4'-P energy: -112.744 bonds (distance) P-C4' energy: -108.001 flat angles C4'-P-C4' energy: -116.311 flat angles P-C4'-P energy: -97.961 tors. eta vs tors. theta energy: -142.237 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: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1715.926254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.926254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.162796 (E_RNA) where: Base-Base interactions energy: -1183.370 where: short stacking energy: -472.417 Base-Backbone interact. energy: -1.934 local terms energy: -533.859029 where: bonds (distance) C4'-P energy: -92.159 bonds (distance) P-C4' energy: -98.484 flat angles C4'-P-C4' energy: -116.175 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -151.195 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1606.341114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.341114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.182631 (E_RNA) where: Base-Base interactions energy: -1076.176 where: short stacking energy: -451.107 Base-Backbone interact. energy: 0.377 local terms energy: -534.383113 where: bonds (distance) C4'-P energy: -105.861 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -114.202 flat angles P-C4'-P energy: -79.573 tors. eta vs tors. theta energy: -129.117 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1560.345532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.345532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.033981 (E_RNA) where: Base-Base interactions energy: -1085.039 where: short stacking energy: -416.577 Base-Backbone interact. energy: -1.106 local terms energy: -483.888524 where: bonds (distance) C4'-P energy: -88.749 bonds (distance) P-C4' energy: -102.313 flat angles C4'-P-C4' energy: -110.231 flat angles P-C4'-P energy: -57.345 tors. eta vs tors. theta energy: -125.251 Dist. restrs. and SS energy: 9.688 (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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2276.060541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.060541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.857900 (E_RNA) where: Base-Base interactions energy: -1569.337 where: short stacking energy: -656.798 Base-Backbone interact. energy: -2.222 local terms energy: -708.298207 where: bonds (distance) C4'-P energy: -131.719 bonds (distance) P-C4' energy: -132.652 flat angles C4'-P-C4' energy: -134.452 flat angles P-C4'-P energy: -98.100 tors. eta vs tors. theta energy: -211.376 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2169.288296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.288296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.933442 (E_RNA) where: Base-Base interactions energy: -1472.590 where: short stacking energy: -627.685 Base-Backbone interact. energy: -3.161 local terms energy: -695.182298 where: bonds (distance) C4'-P energy: -130.319 bonds (distance) P-C4' energy: -128.892 flat angles C4'-P-C4' energy: -143.970 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -200.672 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2088.397508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.397508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.304016 (E_RNA) where: Base-Base interactions energy: -1448.835 where: short stacking energy: -607.451 Base-Backbone interact. energy: 5.127 local terms energy: -647.596421 where: bonds (distance) C4'-P energy: -105.544 bonds (distance) P-C4' energy: -116.150 flat angles C4'-P-C4' energy: -141.379 flat angles P-C4'-P energy: -95.877 tors. eta vs tors. theta energy: -188.646 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2072.650127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.650127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.373116 (E_RNA) where: Base-Base interactions energy: -1422.776 where: short stacking energy: -605.298 Base-Backbone interact. energy: 0.730 local terms energy: -652.327738 where: bonds (distance) C4'-P energy: -108.969 bonds (distance) P-C4' energy: -117.613 flat angles C4'-P-C4' energy: -129.013 flat angles P-C4'-P energy: -103.704 tors. eta vs tors. theta energy: -193.029 Dist. restrs. and SS energy: 1.723 (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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1971.505380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.505380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.364531 (E_RNA) where: Base-Base interactions energy: -1350.589 where: short stacking energy: -570.640 Base-Backbone interact. energy: -1.382 local terms energy: -622.393435 where: bonds (distance) C4'-P energy: -118.305 bonds (distance) P-C4' energy: -110.977 flat angles C4'-P-C4' energy: -136.490 flat angles P-C4'-P energy: -89.485 tors. eta vs tors. theta energy: -167.137 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1832.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.668575 (E_RNA) where: Base-Base interactions energy: -1258.342 where: short stacking energy: -546.107 Base-Backbone interact. energy: -1.782 local terms energy: -575.544859 where: bonds (distance) C4'-P energy: -94.629 bonds (distance) P-C4' energy: -116.685 flat angles C4'-P-C4' energy: -133.677 flat angles P-C4'-P energy: -69.591 tors. eta vs tors. theta energy: -160.962 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1696.733666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.755727 (E_RNA) where: Base-Base interactions energy: -1161.468 where: short stacking energy: -479.253 Base-Backbone interact. energy: -1.224 local terms energy: -536.064223 where: bonds (distance) C4'-P energy: -102.271 bonds (distance) P-C4' energy: -107.895 flat angles C4'-P-C4' energy: -115.819 flat angles P-C4'-P energy: -67.463 tors. eta vs tors. theta energy: -142.618 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: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1737.269602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.269602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.928412 (E_RNA) where: Base-Base interactions energy: -1201.450 where: short stacking energy: -511.689 Base-Backbone interact. energy: 0.628 local terms energy: -540.106457 where: bonds (distance) C4'-P energy: -104.301 bonds (distance) P-C4' energy: -88.232 flat angles C4'-P-C4' energy: -117.858 flat angles P-C4'-P energy: -70.437 tors. eta vs tors. theta energy: -159.278 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1606.412687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.412687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.974646 (E_RNA) where: Base-Base interactions energy: -1072.205 where: short stacking energy: -454.402 Base-Backbone interact. energy: 0.031 local terms energy: -539.801236 where: bonds (distance) C4'-P energy: -96.793 bonds (distance) P-C4' energy: -102.445 flat angles C4'-P-C4' energy: -127.538 flat angles P-C4'-P energy: -73.775 tors. eta vs tors. theta energy: -139.250 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: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1526.943335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.943335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.932408 (E_RNA) where: Base-Base interactions energy: -1059.128 where: short stacking energy: -452.608 Base-Backbone interact. energy: -1.606 local terms energy: -471.198306 where: bonds (distance) C4'-P energy: -88.254 bonds (distance) P-C4' energy: -84.766 flat angles C4'-P-C4' energy: -104.139 flat angles P-C4'-P energy: -70.401 tors. eta vs tors. theta energy: -123.638 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2273.377712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.377712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.942301 (E_RNA) where: Base-Base interactions energy: -1576.069 where: short stacking energy: -645.250 Base-Backbone interact. energy: -1.054 local terms energy: -698.818900 where: bonds (distance) C4'-P energy: -115.656 bonds (distance) P-C4' energy: -129.210 flat angles C4'-P-C4' energy: -149.919 flat angles P-C4'-P energy: -107.486 tors. eta vs tors. theta energy: -196.548 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2174.421679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.421679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.399511 (E_RNA) where: Base-Base interactions energy: -1512.142 where: short stacking energy: -623.303 Base-Backbone interact. energy: -2.798 local terms energy: -662.460127 where: bonds (distance) C4'-P energy: -111.140 bonds (distance) P-C4' energy: -108.775 flat angles C4'-P-C4' energy: -142.623 flat angles P-C4'-P energy: -101.505 tors. eta vs tors. theta energy: -198.418 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2084.823205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.823205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.378290 (E_RNA) where: Base-Base interactions energy: -1443.688 where: short stacking energy: -596.193 Base-Backbone interact. energy: 1.202 local terms energy: -644.892043 where: bonds (distance) C4'-P energy: -114.179 bonds (distance) P-C4' energy: -116.867 flat angles C4'-P-C4' energy: -129.933 flat angles P-C4'-P energy: -92.821 tors. eta vs tors. theta energy: -191.092 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2105.162307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.162307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.775742 (E_RNA) where: Base-Base interactions energy: -1440.673 where: short stacking energy: -611.299 Base-Backbone interact. energy: -1.668 local terms energy: -664.435123 where: bonds (distance) C4'-P energy: -107.014 bonds (distance) P-C4' energy: -129.813 flat angles C4'-P-C4' energy: -139.269 flat angles P-C4'-P energy: -89.139 tors. eta vs tors. theta energy: -199.200 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1964.928056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.928056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.764577 (E_RNA) where: Base-Base interactions energy: -1373.667 where: short stacking energy: -571.206 Base-Backbone interact. energy: -2.315 local terms energy: -592.782631 where: bonds (distance) C4'-P energy: -100.816 bonds (distance) P-C4' energy: -105.510 flat angles C4'-P-C4' energy: -122.244 flat angles P-C4'-P energy: -87.203 tors. eta vs tors. theta energy: -177.010 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: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1857.284638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.284638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.415822 (E_RNA) where: Base-Base interactions energy: -1281.271 where: short stacking energy: -540.444 Base-Backbone interact. energy: -0.865 local terms energy: -579.279637 where: bonds (distance) C4'-P energy: -98.601 bonds (distance) P-C4' energy: -98.367 flat angles C4'-P-C4' energy: -130.776 flat angles P-C4'-P energy: -74.458 tors. eta vs tors. theta energy: -177.077 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: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1784.994074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.994074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.692242 (E_RNA) where: Base-Base interactions energy: -1223.334 where: short stacking energy: -517.332 Base-Backbone interact. energy: -2.383 local terms energy: -562.975118 where: bonds (distance) C4'-P energy: -98.515 bonds (distance) P-C4' energy: -116.503 flat angles C4'-P-C4' energy: -116.259 flat angles P-C4'-P energy: -77.928 tors. eta vs tors. theta energy: -153.770 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1699.976119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.976119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.195519 (E_RNA) where: Base-Base interactions energy: -1169.166 where: short stacking energy: -453.918 Base-Backbone interact. energy: -1.563 local terms energy: -532.466951 where: bonds (distance) C4'-P energy: -82.147 bonds (distance) P-C4' energy: -108.120 flat angles C4'-P-C4' energy: -124.873 flat angles P-C4'-P energy: -81.123 tors. eta vs tors. theta energy: -136.204 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1608.265332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.265332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.721758 (E_RNA) where: Base-Base interactions energy: -1129.723 where: short stacking energy: -482.524 Base-Backbone interact. energy: -0.840 local terms energy: -480.158529 where: bonds (distance) C4'-P energy: -96.205 bonds (distance) P-C4' energy: -89.548 flat angles C4'-P-C4' energy: -121.400 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -129.374 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: 7 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1533.713496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.713496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.985894 (E_RNA) where: Base-Base interactions energy: -1064.995 where: short stacking energy: -450.465 Base-Backbone interact. energy: -1.095 local terms energy: -474.895589 where: bonds (distance) C4'-P energy: -80.726 bonds (distance) P-C4' energy: -87.461 flat angles C4'-P-C4' energy: -122.807 flat angles P-C4'-P energy: -60.534 tors. eta vs tors. theta energy: -123.368 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2283.689266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.689266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.174598 (E_RNA) where: Base-Base interactions energy: -1575.142 where: short stacking energy: -653.199 Base-Backbone interact. energy: -1.653 local terms energy: -710.379026 where: bonds (distance) C4'-P energy: -122.644 bonds (distance) P-C4' energy: -143.484 flat angles C4'-P-C4' energy: -144.119 flat angles P-C4'-P energy: -96.974 tors. eta vs tors. theta energy: -203.157 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: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2172.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.540579 (E_RNA) where: Base-Base interactions energy: -1474.483 where: short stacking energy: -622.026 Base-Backbone interact. energy: -1.497 local terms energy: -699.560639 where: bonds (distance) C4'-P energy: -124.897 bonds (distance) P-C4' energy: -132.273 flat angles C4'-P-C4' energy: -148.110 flat angles P-C4'-P energy: -88.169 tors. eta vs tors. theta energy: -206.112 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: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2100.322907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.322907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.655535 (E_RNA) where: Base-Base interactions energy: -1447.531 where: short stacking energy: -600.196 Base-Backbone interact. energy: -2.035 local terms energy: -654.089548 where: bonds (distance) C4'-P energy: -124.436 bonds (distance) P-C4' energy: -116.384 flat angles C4'-P-C4' energy: -132.477 flat angles P-C4'-P energy: -92.725 tors. eta vs tors. theta energy: -188.068 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2039.871021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.871021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.133788 (E_RNA) where: Base-Base interactions energy: -1391.752 where: short stacking energy: -574.565 Base-Backbone interact. energy: -4.017 local terms energy: -646.364072 where: bonds (distance) C4'-P energy: -118.479 bonds (distance) P-C4' energy: -121.671 flat angles C4'-P-C4' energy: -133.723 flat angles P-C4'-P energy: -86.711 tors. eta vs tors. theta energy: -185.779 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1986.712757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.712757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.783727 (E_RNA) where: Base-Base interactions energy: -1358.513 where: short stacking energy: -605.269 Base-Backbone interact. energy: -0.800 local terms energy: -630.470761 where: bonds (distance) C4'-P energy: -112.866 bonds (distance) P-C4' energy: -97.677 flat angles C4'-P-C4' energy: -134.672 flat angles P-C4'-P energy: -86.325 tors. eta vs tors. theta energy: -198.931 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1798.879823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.879823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.978016 (E_RNA) where: Base-Base interactions energy: -1194.892 where: short stacking energy: -507.195 Base-Backbone interact. energy: -1.947 local terms energy: -604.139092 where: bonds (distance) C4'-P energy: -121.632 bonds (distance) P-C4' energy: -110.954 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -87.824 tors. eta vs tors. theta energy: -157.763 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: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1762.781476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.781476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.800410 (E_RNA) where: Base-Base interactions energy: -1218.257 where: short stacking energy: -514.988 Base-Backbone interact. energy: 0.260 local terms energy: -548.803534 where: bonds (distance) C4'-P energy: -98.457 bonds (distance) P-C4' energy: -88.073 flat angles C4'-P-C4' energy: -122.490 flat angles P-C4'-P energy: -79.807 tors. eta vs tors. theta energy: -159.977 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1683.301969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.301969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.636329 (E_RNA) where: Base-Base interactions energy: -1156.757 where: short stacking energy: -484.284 Base-Backbone interact. energy: -1.701 local terms energy: -528.178605 where: bonds (distance) C4'-P energy: -97.859 bonds (distance) P-C4' energy: -112.279 flat angles C4'-P-C4' energy: -104.886 flat angles P-C4'-P energy: -70.161 tors. eta vs tors. theta energy: -142.993 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1636.078501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.078501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.640751 (E_RNA) where: Base-Base interactions energy: -1148.743 where: short stacking energy: -475.611 Base-Backbone interact. energy: 6.561 local terms energy: -503.458670 where: bonds (distance) C4'-P energy: -89.275 bonds (distance) P-C4' energy: -103.315 flat angles C4'-P-C4' energy: -108.233 flat angles P-C4'-P energy: -61.652 tors. eta vs tors. theta energy: -140.983 Dist. restrs. and SS energy: 9.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1527.761004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.761004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.696634 (E_RNA) where: Base-Base interactions energy: -1065.903 where: short stacking energy: -439.564 Base-Backbone interact. energy: 4.054 local terms energy: -473.847164 where: bonds (distance) C4'-P energy: -82.771 bonds (distance) P-C4' energy: -92.159 flat angles C4'-P-C4' energy: -105.584 flat angles P-C4'-P energy: -68.441 tors. eta vs tors. theta energy: -124.893 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2285.452856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.452856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.953881 (E_RNA) where: Base-Base interactions energy: -1596.660 where: short stacking energy: -652.838 Base-Backbone interact. energy: -1.634 local terms energy: -690.659565 where: bonds (distance) C4'-P energy: -125.652 bonds (distance) P-C4' energy: -131.046 flat angles C4'-P-C4' energy: -139.159 flat angles P-C4'-P energy: -96.462 tors. eta vs tors. theta energy: -198.341 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2163.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.842737 (E_RNA) where: Base-Base interactions energy: -1501.606 where: short stacking energy: -610.240 Base-Backbone interact. energy: -3.269 local terms energy: -659.967472 where: bonds (distance) C4'-P energy: -126.347 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -148.347 flat angles P-C4'-P energy: -87.301 tors. eta vs tors. theta energy: -194.192 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2083.271686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.271686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.503419 (E_RNA) where: Base-Base interactions energy: -1415.631 where: short stacking energy: -595.589 Base-Backbone interact. energy: -2.388 local terms energy: -667.484270 where: bonds (distance) C4'-P energy: -115.800 bonds (distance) P-C4' energy: -124.536 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -89.307 tors. eta vs tors. theta energy: -195.925 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2051.308623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.308623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.890339 (E_RNA) where: Base-Base interactions energy: -1423.331 where: short stacking energy: -609.781 Base-Backbone interact. energy: -4.820 local terms energy: -626.739104 where: bonds (distance) C4'-P energy: -117.451 bonds (distance) P-C4' energy: -103.278 flat angles C4'-P-C4' energy: -125.732 flat angles P-C4'-P energy: -74.870 tors. eta vs tors. theta energy: -205.408 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1963.296441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.296441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.793665 (E_RNA) where: Base-Base interactions energy: -1352.030 where: short stacking energy: -578.854 Base-Backbone interact. energy: -2.356 local terms energy: -611.407834 where: bonds (distance) C4'-P energy: -113.528 bonds (distance) P-C4' energy: -85.097 flat angles C4'-P-C4' energy: -125.765 flat angles P-C4'-P energy: -101.876 tors. eta vs tors. theta energy: -185.141 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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1817.684371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.684371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.928115 (E_RNA) where: Base-Base interactions energy: -1247.855 where: short stacking energy: -527.949 Base-Backbone interact. energy: -3.209 local terms energy: -569.864043 where: bonds (distance) C4'-P energy: -102.045 bonds (distance) P-C4' energy: -103.371 flat angles C4'-P-C4' energy: -126.329 flat angles P-C4'-P energy: -81.686 tors. eta vs tors. theta energy: -156.433 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1786.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.509006 (E_RNA) where: Base-Base interactions energy: -1229.995 where: short stacking energy: -493.455 Base-Backbone interact. energy: 1.276 local terms energy: -562.790601 where: bonds (distance) C4'-P energy: -96.346 bonds (distance) P-C4' energy: -105.663 flat angles C4'-P-C4' energy: -118.702 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -160.220 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1696.587037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.587037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.251890 (E_RNA) where: Base-Base interactions energy: -1160.040 where: short stacking energy: -500.218 Base-Backbone interact. energy: -0.417 local terms energy: -537.795338 where: bonds (distance) C4'-P energy: -96.056 bonds (distance) P-C4' energy: -112.350 flat angles C4'-P-C4' energy: -100.277 flat angles P-C4'-P energy: -70.100 tors. eta vs tors. theta energy: -159.012 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1637.993060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.993060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.809613 (E_RNA) where: Base-Base interactions energy: -1126.801 where: short stacking energy: -478.854 Base-Backbone interact. energy: 6.709 local terms energy: -521.718150 where: bonds (distance) C4'-P energy: -103.922 bonds (distance) P-C4' energy: -81.509 flat angles C4'-P-C4' energy: -121.403 flat angles P-C4'-P energy: -70.495 tors. eta vs tors. theta energy: -144.389 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1545.783074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.783074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.201220 (E_RNA) where: Base-Base interactions energy: -1061.329 where: short stacking energy: -427.940 Base-Backbone interact. energy: 5.715 local terms energy: -499.587246 where: bonds (distance) C4'-P energy: -106.594 bonds (distance) P-C4' energy: -91.215 flat angles C4'-P-C4' energy: -107.257 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -129.461 Dist. restrs. and SS energy: 9.418 (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: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2291.390430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.390430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.388293 (E_RNA) where: Base-Base interactions energy: -1594.089 where: short stacking energy: -646.146 Base-Backbone interact. energy: 0.793 local terms energy: -702.092476 where: bonds (distance) C4'-P energy: -125.946 bonds (distance) P-C4' energy: -123.306 flat angles C4'-P-C4' energy: -144.510 flat angles P-C4'-P energy: -105.087 tors. eta vs tors. theta energy: -203.243 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2188.176362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.176362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.389272 (E_RNA) where: Base-Base interactions energy: -1504.406 where: short stacking energy: -632.505 Base-Backbone interact. energy: -3.866 local terms energy: -683.117451 where: bonds (distance) C4'-P energy: -114.856 bonds (distance) P-C4' energy: -120.835 flat angles C4'-P-C4' energy: -145.384 flat angles P-C4'-P energy: -99.618 tors. eta vs tors. theta energy: -202.425 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2085.627618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.627618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.074389 (E_RNA) where: Base-Base interactions energy: -1435.534 where: short stacking energy: -613.083 Base-Backbone interact. energy: -1.286 local terms energy: -651.254525 where: bonds (distance) C4'-P energy: -119.216 bonds (distance) P-C4' energy: -115.107 flat angles C4'-P-C4' energy: -134.835 flat angles P-C4'-P energy: -80.850 tors. eta vs tors. theta energy: -201.247 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: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2020.817663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.817663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.944882 (E_RNA) where: Base-Base interactions energy: -1416.252 where: short stacking energy: -598.777 Base-Backbone interact. energy: 3.405 local terms energy: -610.098155 where: bonds (distance) C4'-P energy: -95.618 bonds (distance) P-C4' energy: -109.284 flat angles C4'-P-C4' energy: -130.404 flat angles P-C4'-P energy: -80.425 tors. eta vs tors. theta energy: -194.367 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: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1973.008620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.008620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.864290 (E_RNA) where: Base-Base interactions energy: -1323.313 where: short stacking energy: -562.537 Base-Backbone interact. energy: -4.193 local terms energy: -648.357686 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -122.798 flat angles C4'-P-C4' energy: -134.596 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -178.544 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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1825.557113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.557113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.801604 (E_RNA) where: Base-Base interactions energy: -1261.101 where: short stacking energy: -507.649 Base-Backbone interact. energy: -1.677 local terms energy: -566.023658 where: bonds (distance) C4'-P energy: -107.255 bonds (distance) P-C4' energy: -111.629 flat angles C4'-P-C4' energy: -122.362 flat angles P-C4'-P energy: -75.114 tors. eta vs tors. theta energy: -149.663 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1767.252325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.252325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.245954 (E_RNA) where: Base-Base interactions energy: -1197.535 where: short stacking energy: -503.205 Base-Backbone interact. energy: -3.017 local terms energy: -569.694046 where: bonds (distance) C4'-P energy: -90.057 bonds (distance) P-C4' energy: -117.221 flat angles C4'-P-C4' energy: -116.280 flat angles P-C4'-P energy: -90.901 tors. eta vs tors. theta energy: -155.235 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1638.363998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.363998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.219348 (E_RNA) where: Base-Base interactions energy: -1089.633 where: short stacking energy: -466.580 Base-Backbone interact. energy: -2.105 local terms energy: -548.481982 where: bonds (distance) C4'-P energy: -89.502 bonds (distance) P-C4' energy: -99.657 flat angles C4'-P-C4' energy: -122.939 flat angles P-C4'-P energy: -88.995 tors. eta vs tors. theta energy: -147.389 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1626.153563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.153563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.309251 (E_RNA) where: Base-Base interactions energy: -1113.452 where: short stacking energy: -464.768 Base-Backbone interact. energy: -2.677 local terms energy: -513.180242 where: bonds (distance) C4'-P energy: -91.496 bonds (distance) P-C4' energy: -107.717 flat angles C4'-P-C4' energy: -111.698 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -135.377 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: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1515.012713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.012713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.126214 (E_RNA) where: Base-Base interactions energy: -1046.465 where: short stacking energy: -426.597 Base-Backbone interact. energy: 2.956 local terms energy: -476.616354 where: bonds (distance) C4'-P energy: -88.833 bonds (distance) P-C4' energy: -102.858 flat angles C4'-P-C4' energy: -102.444 flat angles P-C4'-P energy: -59.345 tors. eta vs tors. theta energy: -123.137 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2293.978537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.978537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.035917 (E_RNA) where: Base-Base interactions energy: -1587.211 where: short stacking energy: -643.891 Base-Backbone interact. energy: -1.783 local terms energy: -711.041455 where: bonds (distance) C4'-P energy: -131.631 bonds (distance) P-C4' energy: -133.507 flat angles C4'-P-C4' energy: -145.115 flat angles P-C4'-P energy: -94.281 tors. eta vs tors. theta energy: -206.508 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2186.336273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.336273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.799570 (E_RNA) where: Base-Base interactions energy: -1493.536 where: short stacking energy: -638.414 Base-Backbone interact. energy: -3.379 local terms energy: -690.884382 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -122.737 flat angles C4'-P-C4' energy: -136.634 flat angles P-C4'-P energy: -91.793 tors. eta vs tors. theta energy: -211.426 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2137.322670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.322670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.926858 (E_RNA) where: Base-Base interactions energy: -1480.737 where: short stacking energy: -633.102 Base-Backbone interact. energy: 0.137 local terms energy: -658.326755 where: bonds (distance) C4'-P energy: -125.546 bonds (distance) P-C4' energy: -108.192 flat angles C4'-P-C4' energy: -136.310 flat angles P-C4'-P energy: -85.235 tors. eta vs tors. theta energy: -203.043 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2018.197597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.197597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.425036 (E_RNA) where: Base-Base interactions energy: -1391.482 where: short stacking energy: -581.071 Base-Backbone interact. energy: -1.917 local terms energy: -628.026671 where: bonds (distance) C4'-P energy: -95.048 bonds (distance) P-C4' energy: -112.708 flat angles C4'-P-C4' energy: -137.520 flat angles P-C4'-P energy: -93.480 tors. eta vs tors. theta energy: -189.270 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: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1985.001050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.001050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.468389 (E_RNA) where: Base-Base interactions energy: -1351.539 where: short stacking energy: -556.314 Base-Backbone interact. energy: -2.770 local terms energy: -634.159593 where: bonds (distance) C4'-P energy: -104.413 bonds (distance) P-C4' energy: -112.207 flat angles C4'-P-C4' energy: -129.492 flat angles P-C4'-P energy: -96.579 tors. eta vs tors. theta energy: -191.469 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1816.401318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.401318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.596145 (E_RNA) where: Base-Base interactions energy: -1252.343 where: short stacking energy: -532.673 Base-Backbone interact. energy: 2.825 local terms energy: -570.077889 where: bonds (distance) C4'-P energy: -107.461 bonds (distance) P-C4' energy: -99.987 flat angles C4'-P-C4' energy: -120.388 flat angles P-C4'-P energy: -81.807 tors. eta vs tors. theta energy: -160.435 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1778.901674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.901674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.988976 (E_RNA) where: Base-Base interactions energy: -1214.744 where: short stacking energy: -491.382 Base-Backbone interact. energy: -1.665 local terms energy: -566.579891 where: bonds (distance) C4'-P energy: -106.237 bonds (distance) P-C4' energy: -109.609 flat angles C4'-P-C4' energy: -124.160 flat angles P-C4'-P energy: -67.384 tors. eta vs tors. theta energy: -159.190 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1698.270782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.270782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.529537 (E_RNA) where: Base-Base interactions energy: -1180.113 where: short stacking energy: -494.108 Base-Backbone interact. energy: 1.264 local terms energy: -523.680380 where: bonds (distance) C4'-P energy: -96.835 bonds (distance) P-C4' energy: -88.138 flat angles C4'-P-C4' energy: -104.627 flat angles P-C4'-P energy: -82.425 tors. eta vs tors. theta energy: -151.656 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1585.307122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.307122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.454235 (E_RNA) where: Base-Base interactions energy: -1084.814 where: short stacking energy: -454.429 Base-Backbone interact. energy: -3.469 local terms energy: -501.170698 where: bonds (distance) C4'-P energy: -91.358 bonds (distance) P-C4' energy: -91.559 flat angles C4'-P-C4' energy: -112.044 flat angles P-C4'-P energy: -59.312 tors. eta vs tors. theta energy: -146.897 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: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1551.243684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.243684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.178550 (E_RNA) where: Base-Base interactions energy: -1044.468 where: short stacking energy: -437.777 Base-Backbone interact. energy: -0.917 local terms energy: -508.792890 where: bonds (distance) C4'-P energy: -86.599 bonds (distance) P-C4' energy: -110.327 flat angles C4'-P-C4' energy: -104.704 flat angles P-C4'-P energy: -77.802 tors. eta vs tors. theta energy: -129.361 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2289.660963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.660963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.272952 (E_RNA) where: Base-Base interactions energy: -1592.812 where: short stacking energy: -669.010 Base-Backbone interact. energy: 3.853 local terms energy: -702.313835 where: bonds (distance) C4'-P energy: -128.073 bonds (distance) P-C4' energy: -123.542 flat angles C4'-P-C4' energy: -142.740 flat angles P-C4'-P energy: -106.473 tors. eta vs tors. theta energy: -201.485 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: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2209.843011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.843011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.839556 (E_RNA) where: Base-Base interactions energy: -1541.087 where: short stacking energy: -652.173 Base-Backbone interact. energy: -2.314 local terms energy: -669.437873 where: bonds (distance) C4'-P energy: -118.409 bonds (distance) P-C4' energy: -116.867 flat angles C4'-P-C4' energy: -126.019 flat angles P-C4'-P energy: -86.399 tors. eta vs tors. theta energy: -221.745 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2114.712705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.712705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.854879 (E_RNA) where: Base-Base interactions energy: -1444.752 where: short stacking energy: -605.108 Base-Backbone interact. energy: -0.984 local terms energy: -671.119152 where: bonds (distance) C4'-P energy: -133.598 bonds (distance) P-C4' energy: -115.784 flat angles C4'-P-C4' energy: -137.159 flat angles P-C4'-P energy: -96.834 tors. eta vs tors. theta energy: -187.745 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2018.435637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.435637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.891500 (E_RNA) where: Base-Base interactions energy: -1389.155 where: short stacking energy: -578.010 Base-Backbone interact. energy: -2.526 local terms energy: -630.211287 where: bonds (distance) C4'-P energy: -103.818 bonds (distance) P-C4' energy: -115.260 flat angles C4'-P-C4' energy: -140.896 flat angles P-C4'-P energy: -85.602 tors. eta vs tors. theta energy: -184.634 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: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2020.433704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.433704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.469552 (E_RNA) where: Base-Base interactions energy: -1396.765 where: short stacking energy: -566.656 Base-Backbone interact. energy: -0.037 local terms energy: -626.666884 where: bonds (distance) C4'-P energy: -109.978 bonds (distance) P-C4' energy: -114.098 flat angles C4'-P-C4' energy: -123.508 flat angles P-C4'-P energy: -80.687 tors. eta vs tors. theta energy: -198.396 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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1867.057140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.057140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.031752 (E_RNA) where: Base-Base interactions energy: -1286.070 where: short stacking energy: -522.093 Base-Backbone interact. energy: 4.758 local terms energy: -587.720646 where: bonds (distance) C4'-P energy: -122.791 bonds (distance) P-C4' energy: -113.827 flat angles C4'-P-C4' energy: -122.461 flat angles P-C4'-P energy: -75.161 tors. eta vs tors. theta energy: -153.480 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: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1791.160451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.160451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.353980 (E_RNA) where: Base-Base interactions energy: -1214.644 where: short stacking energy: -520.254 Base-Backbone interact. energy: -0.643 local terms energy: -579.066860 where: bonds (distance) C4'-P energy: -112.976 bonds (distance) P-C4' energy: -101.531 flat angles C4'-P-C4' energy: -121.602 flat angles P-C4'-P energy: -82.833 tors. eta vs tors. theta energy: -160.124 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1668.257967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.257967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.774461 (E_RNA) where: Base-Base interactions energy: -1120.849 where: short stacking energy: -466.702 Base-Backbone interact. energy: -2.747 local terms energy: -548.178403 where: bonds (distance) C4'-P energy: -100.675 bonds (distance) P-C4' energy: -111.999 flat angles C4'-P-C4' energy: -128.439 flat angles P-C4'-P energy: -74.818 tors. eta vs tors. theta energy: -132.248 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1640.648669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.648669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.522975 (E_RNA) where: Base-Base interactions energy: -1125.570 where: short stacking energy: -457.300 Base-Backbone interact. energy: -1.944 local terms energy: -516.008685 where: bonds (distance) C4'-P energy: -107.809 bonds (distance) P-C4' energy: -94.150 flat angles C4'-P-C4' energy: -109.826 flat angles P-C4'-P energy: -51.109 tors. eta vs tors. theta energy: -153.115 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: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1546.495257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.495257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.908247 (E_RNA) where: Base-Base interactions energy: -1041.770 where: short stacking energy: -430.162 Base-Backbone interact. energy: 0.594 local terms energy: -508.732286 where: bonds (distance) C4'-P energy: -115.323 bonds (distance) P-C4' energy: -93.585 flat angles C4'-P-C4' energy: -108.119 flat angles P-C4'-P energy: -66.282 tors. eta vs tors. theta energy: -125.423 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: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2232.276921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.276921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.050924 (E_RNA) where: Base-Base interactions energy: -1546.642 where: short stacking energy: -659.769 Base-Backbone interact. energy: 1.803 local terms energy: -692.211773 where: bonds (distance) C4'-P energy: -124.948 bonds (distance) P-C4' energy: -121.599 flat angles C4'-P-C4' energy: -137.445 flat angles P-C4'-P energy: -93.651 tors. eta vs tors. theta energy: -214.570 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2255.557165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.557165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.056482 (E_RNA) where: Base-Base interactions energy: -1575.235 where: short stacking energy: -650.995 Base-Backbone interact. energy: -2.502 local terms energy: -681.318640 where: bonds (distance) C4'-P energy: -121.445 bonds (distance) P-C4' energy: -100.685 flat angles C4'-P-C4' energy: -152.508 flat angles P-C4'-P energy: -104.094 tors. eta vs tors. theta energy: -202.586 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2104.824277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.824277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.690489 (E_RNA) where: Base-Base interactions energy: -1450.705 where: short stacking energy: -618.887 Base-Backbone interact. energy: -2.823 local terms energy: -655.162633 where: bonds (distance) C4'-P energy: -112.498 bonds (distance) P-C4' energy: -119.341 flat angles C4'-P-C4' energy: -134.522 flat angles P-C4'-P energy: -93.276 tors. eta vs tors. theta energy: -195.526 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2044.649606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.649606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.419051 (E_RNA) where: Base-Base interactions energy: -1409.458 where: short stacking energy: -596.159 Base-Backbone interact. energy: -2.790 local terms energy: -635.171206 where: bonds (distance) C4'-P energy: -103.057 bonds (distance) P-C4' energy: -106.858 flat angles C4'-P-C4' energy: -126.064 flat angles P-C4'-P energy: -105.758 tors. eta vs tors. theta energy: -193.434 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1963.228635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.228635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.205770 (E_RNA) where: Base-Base interactions energy: -1321.776 where: short stacking energy: -556.714 Base-Backbone interact. energy: 6.453 local terms energy: -652.883058 where: bonds (distance) C4'-P energy: -128.738 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -135.385 flat angles P-C4'-P energy: -83.177 tors. eta vs tors. theta energy: -184.083 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: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1866.694464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.694464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.802828 (E_RNA) where: Base-Base interactions energy: -1292.347 where: short stacking energy: -511.974 Base-Backbone interact. energy: -2.235 local terms energy: -575.220356 where: bonds (distance) C4'-P energy: -118.628 bonds (distance) P-C4' energy: -98.538 flat angles C4'-P-C4' energy: -114.722 flat angles P-C4'-P energy: -77.269 tors. eta vs tors. theta energy: -166.063 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1759.949144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.949144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.351963 (E_RNA) where: Base-Base interactions energy: -1244.481 where: short stacking energy: -521.019 Base-Backbone interact. energy: 5.056 local terms energy: -525.926746 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -88.120 flat angles C4'-P-C4' energy: -118.449 flat angles P-C4'-P energy: -77.869 tors. eta vs tors. theta energy: -149.560 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1664.450328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.450328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.578020 (E_RNA) where: Base-Base interactions energy: -1158.837 where: short stacking energy: -458.921 Base-Backbone interact. energy: -2.770 local terms energy: -506.970879 where: bonds (distance) C4'-P energy: -93.751 bonds (distance) P-C4' energy: -109.332 flat angles C4'-P-C4' energy: -101.535 flat angles P-C4'-P energy: -74.767 tors. eta vs tors. theta energy: -127.586 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1639.737291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.737291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.305276 (E_RNA) where: Base-Base interactions energy: -1109.310 where: short stacking energy: -443.676 Base-Backbone interact. energy: -0.228 local terms energy: -533.768073 where: bonds (distance) C4'-P energy: -90.230 bonds (distance) P-C4' energy: -111.619 flat angles C4'-P-C4' energy: -117.331 flat angles P-C4'-P energy: -80.084 tors. eta vs tors. theta energy: -134.505 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1506.643467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.643467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.912498 (E_RNA) where: Base-Base interactions energy: -1005.034 where: short stacking energy: -426.740 Base-Backbone interact. energy: -1.877 local terms energy: -512.001441 where: bonds (distance) C4'-P energy: -106.637 bonds (distance) P-C4' energy: -96.900 flat angles C4'-P-C4' energy: -106.138 flat angles P-C4'-P energy: -72.509 tors. eta vs tors. theta energy: -129.817 Dist. restrs. and SS energy: 12.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2230.637265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.637265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.894021 (E_RNA) where: Base-Base interactions energy: -1527.451 where: short stacking energy: -662.162 Base-Backbone interact. energy: -3.128 local terms energy: -702.315720 where: bonds (distance) C4'-P energy: -127.038 bonds (distance) P-C4' energy: -120.573 flat angles C4'-P-C4' energy: -148.290 flat angles P-C4'-P energy: -92.679 tors. eta vs tors. theta energy: -213.736 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: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2221.459559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.459559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.759629 (E_RNA) where: Base-Base interactions energy: -1541.633 where: short stacking energy: -640.265 Base-Backbone interact. energy: -1.181 local terms energy: -679.945198 where: bonds (distance) C4'-P energy: -109.912 bonds (distance) P-C4' energy: -130.605 flat angles C4'-P-C4' energy: -129.125 flat angles P-C4'-P energy: -98.457 tors. eta vs tors. theta energy: -211.845 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2122.973147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.973147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.594939 (E_RNA) where: Base-Base interactions energy: -1449.202 where: short stacking energy: -603.900 Base-Backbone interact. energy: -1.231 local terms energy: -674.162218 where: bonds (distance) C4'-P energy: -126.373 bonds (distance) P-C4' energy: -131.718 flat angles C4'-P-C4' energy: -128.946 flat angles P-C4'-P energy: -92.274 tors. eta vs tors. theta energy: -194.852 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2045.885962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.885962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.408536 (E_RNA) where: Base-Base interactions energy: -1412.380 where: short stacking energy: -583.039 Base-Backbone interact. energy: -1.087 local terms energy: -633.942223 where: bonds (distance) C4'-P energy: -105.696 bonds (distance) P-C4' energy: -116.528 flat angles C4'-P-C4' energy: -132.413 flat angles P-C4'-P energy: -88.191 tors. eta vs tors. theta energy: -191.115 Dist. restrs. and SS energy: 1.523 (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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2002.312195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.312195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.560875 (E_RNA) where: Base-Base interactions energy: -1366.276 where: short stacking energy: -576.316 Base-Backbone interact. energy: -1.352 local terms energy: -636.933348 where: bonds (distance) C4'-P energy: -114.349 bonds (distance) P-C4' energy: -107.560 flat angles C4'-P-C4' energy: -128.958 flat angles P-C4'-P energy: -88.317 tors. eta vs tors. theta energy: -197.750 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: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1853.200736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.200736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.101711 (E_RNA) where: Base-Base interactions energy: -1284.044 where: short stacking energy: -506.170 Base-Backbone interact. energy: -1.491 local terms energy: -573.566991 where: bonds (distance) C4'-P energy: -101.195 bonds (distance) P-C4' energy: -112.989 flat angles C4'-P-C4' energy: -125.724 flat angles P-C4'-P energy: -68.835 tors. eta vs tors. theta energy: -164.824 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1770.823440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.823440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.983679 (E_RNA) where: Base-Base interactions energy: -1204.059 where: short stacking energy: -501.323 Base-Backbone interact. energy: -1.140 local terms energy: -567.784509 where: bonds (distance) C4'-P energy: -117.067 bonds (distance) P-C4' energy: -100.502 flat angles C4'-P-C4' energy: -121.682 flat angles P-C4'-P energy: -75.667 tors. eta vs tors. theta energy: -152.867 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1648.454619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.454619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.108824 (E_RNA) where: Base-Base interactions energy: -1101.349 where: short stacking energy: -449.296 Base-Backbone interact. energy: -0.007 local terms energy: -550.753492 where: bonds (distance) C4'-P energy: -109.145 bonds (distance) P-C4' energy: -104.468 flat angles C4'-P-C4' energy: -126.271 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -127.706 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: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1573.098064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.098064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.051288 (E_RNA) where: Base-Base interactions energy: -1079.623 where: short stacking energy: -441.247 Base-Backbone interact. energy: -0.236 local terms energy: -498.192198 where: bonds (distance) C4'-P energy: -91.152 bonds (distance) P-C4' energy: -102.791 flat angles C4'-P-C4' energy: -99.202 flat angles P-C4'-P energy: -71.669 tors. eta vs tors. theta energy: -133.378 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1444.401469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.401469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.358488 (E_RNA) where: Base-Base interactions energy: -984.943 where: short stacking energy: -403.137 Base-Backbone interact. energy: 0.407 local terms energy: -476.822782 where: bonds (distance) C4'-P energy: -89.833 bonds (distance) P-C4' energy: -93.114 flat angles C4'-P-C4' energy: -114.110 flat angles P-C4'-P energy: -62.850 tors. eta vs tors. theta energy: -116.915 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2231.891276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.891276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.522089 (E_RNA) where: Base-Base interactions energy: -1531.418 where: short stacking energy: -676.443 Base-Backbone interact. energy: -2.539 local terms energy: -700.564939 where: bonds (distance) C4'-P energy: -119.071 bonds (distance) P-C4' energy: -128.360 flat angles C4'-P-C4' energy: -143.144 flat angles P-C4'-P energy: -95.006 tors. eta vs tors. theta energy: -214.984 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2253.659521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.659521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.317772 (E_RNA) where: Base-Base interactions energy: -1573.926 where: short stacking energy: -655.470 Base-Backbone interact. energy: -0.276 local terms energy: -683.116138 where: bonds (distance) C4'-P energy: -125.344 bonds (distance) P-C4' energy: -134.696 flat angles C4'-P-C4' energy: -138.783 flat angles P-C4'-P energy: -82.926 tors. eta vs tors. theta energy: -201.367 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2095.182534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.182534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.980817 (E_RNA) where: Base-Base interactions energy: -1445.573 where: short stacking energy: -619.905 Base-Backbone interact. energy: -0.941 local terms energy: -651.466003 where: bonds (distance) C4'-P energy: -92.582 bonds (distance) P-C4' energy: -130.005 flat angles C4'-P-C4' energy: -135.771 flat angles P-C4'-P energy: -88.490 tors. eta vs tors. theta energy: -204.618 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2074.970671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.970671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.748967 (E_RNA) where: Base-Base interactions energy: -1428.868 where: short stacking energy: -588.410 Base-Backbone interact. energy: -3.421 local terms energy: -644.459562 where: bonds (distance) C4'-P energy: -100.122 bonds (distance) P-C4' energy: -124.449 flat angles C4'-P-C4' energy: -134.660 flat angles P-C4'-P energy: -95.063 tors. eta vs tors. theta energy: -190.167 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1965.597611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.597611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.020655 (E_RNA) where: Base-Base interactions energy: -1348.034 where: short stacking energy: -588.184 Base-Backbone interact. energy: -2.147 local terms energy: -617.838855 where: bonds (distance) C4'-P energy: -101.257 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -134.623 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -191.356 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1871.986167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.986167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.279446 (E_RNA) where: Base-Base interactions energy: -1274.485 where: short stacking energy: -527.578 Base-Backbone interact. energy: 5.897 local terms energy: -605.690822 where: bonds (distance) C4'-P energy: -106.406 bonds (distance) P-C4' energy: -120.829 flat angles C4'-P-C4' energy: -135.432 flat angles P-C4'-P energy: -62.285 tors. eta vs tors. theta energy: -180.738 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1692.522814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.522814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.756971 (E_RNA) where: Base-Base interactions energy: -1154.589 where: short stacking energy: -469.630 Base-Backbone interact. energy: -2.272 local terms energy: -538.896232 where: bonds (distance) C4'-P energy: -106.581 bonds (distance) P-C4' energy: -107.936 flat angles C4'-P-C4' energy: -109.828 flat angles P-C4'-P energy: -72.843 tors. eta vs tors. theta energy: -141.708 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: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1682.457609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.457609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.385069 (E_RNA) where: Base-Base interactions energy: -1170.699 where: short stacking energy: -493.508 Base-Backbone interact. energy: -3.295 local terms energy: -510.391262 where: bonds (distance) C4'-P energy: -95.624 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -114.854 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -151.720 Dist. restrs. and SS energy: 1.927 (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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1614.331753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.331753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.766313 (E_RNA) where: Base-Base interactions energy: -1098.411 where: short stacking energy: -463.931 Base-Backbone interact. energy: 2.250 local terms energy: -523.605599 where: bonds (distance) C4'-P energy: -89.195 bonds (distance) P-C4' energy: -107.260 flat angles C4'-P-C4' energy: -102.793 flat angles P-C4'-P energy: -70.976 tors. eta vs tors. theta energy: -153.382 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1470.923968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.923968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.622403 (E_RNA) where: Base-Base interactions energy: -1031.523 where: short stacking energy: -420.581 Base-Backbone interact. energy: -1.448 local terms energy: -449.652341 where: bonds (distance) C4'-P energy: -98.574 bonds (distance) P-C4' energy: -81.805 flat angles C4'-P-C4' energy: -100.050 flat angles P-C4'-P energy: -57.895 tors. eta vs tors. theta energy: -111.329 Dist. restrs. and SS energy: 11.698 (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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2263.638263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.638263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.403524 (E_RNA) where: Base-Base interactions energy: -1560.924 where: short stacking energy: -667.936 Base-Backbone interact. energy: -0.904 local terms energy: -705.576072 where: bonds (distance) C4'-P energy: -132.351 bonds (distance) P-C4' energy: -124.781 flat angles C4'-P-C4' energy: -151.356 flat angles P-C4'-P energy: -85.333 tors. eta vs tors. theta energy: -211.755 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: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2243.072034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.072034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.955112 (E_RNA) where: Base-Base interactions energy: -1565.064 where: short stacking energy: -639.330 Base-Backbone interact. energy: -2.241 local terms energy: -677.650148 where: bonds (distance) C4'-P energy: -126.805 bonds (distance) P-C4' energy: -109.161 flat angles C4'-P-C4' energy: -137.270 flat angles P-C4'-P energy: -98.323 tors. eta vs tors. theta energy: -206.091 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2097.474433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.474433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.371879 (E_RNA) where: Base-Base interactions energy: -1431.185 where: short stacking energy: -612.300 Base-Backbone interact. energy: -5.507 local terms energy: -662.679717 where: bonds (distance) C4'-P energy: -118.804 bonds (distance) P-C4' energy: -118.335 flat angles C4'-P-C4' energy: -133.656 flat angles P-C4'-P energy: -87.027 tors. eta vs tors. theta energy: -204.857 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: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2087.272712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.272712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.712998 (E_RNA) where: Base-Base interactions energy: -1423.230 where: short stacking energy: -611.820 Base-Backbone interact. energy: -2.629 local terms energy: -662.853984 where: bonds (distance) C4'-P energy: -114.953 bonds (distance) P-C4' energy: -118.868 flat angles C4'-P-C4' energy: -141.526 flat angles P-C4'-P energy: -91.356 tors. eta vs tors. theta energy: -196.151 Dist. restrs. and SS energy: 1.440 (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: 291 Temperature: 1.100000 Total energy: -1991.680127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.680127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.955081 (E_RNA) where: Base-Base interactions energy: -1375.877 where: short stacking energy: -586.332 Base-Backbone interact. energy: -0.876 local terms energy: -617.202374 where: bonds (distance) C4'-P energy: -99.716 bonds (distance) P-C4' energy: -112.145 flat angles C4'-P-C4' energy: -134.741 flat angles P-C4'-P energy: -76.776 tors. eta vs tors. theta energy: -193.824 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1835.821395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.821395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.214102 (E_RNA) where: Base-Base interactions energy: -1240.172 where: short stacking energy: -531.448 Base-Backbone interact. energy: -2.841 local terms energy: -597.200295 where: bonds (distance) C4'-P energy: -109.411 bonds (distance) P-C4' energy: -114.787 flat angles C4'-P-C4' energy: -131.604 flat angles P-C4'-P energy: -74.084 tors. eta vs tors. theta energy: -167.314 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1757.004843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.004843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.058768 (E_RNA) where: Base-Base interactions energy: -1202.795 where: short stacking energy: -522.264 Base-Backbone interact. energy: -2.203 local terms energy: -554.061181 where: bonds (distance) C4'-P energy: -106.028 bonds (distance) P-C4' energy: -105.372 flat angles C4'-P-C4' energy: -112.135 flat angles P-C4'-P energy: -70.371 tors. eta vs tors. theta energy: -160.155 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1632.970371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.970371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.669720 (E_RNA) where: Base-Base interactions energy: -1118.985 where: short stacking energy: -460.786 Base-Backbone interact. energy: -2.608 local terms energy: -514.076643 where: bonds (distance) C4'-P energy: -119.869 bonds (distance) P-C4' energy: -69.813 flat angles C4'-P-C4' energy: -116.827 flat angles P-C4'-P energy: -67.608 tors. eta vs tors. theta energy: -139.959 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1589.819972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.819972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.335279 (E_RNA) where: Base-Base interactions energy: -1117.530 where: short stacking energy: -451.134 Base-Backbone interact. energy: -0.210 local terms energy: -477.595306 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -91.048 flat angles C4'-P-C4' energy: -108.548 flat angles P-C4'-P energy: -73.885 tors. eta vs tors. theta energy: -130.046 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1442.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.350064 (E_RNA) where: Base-Base interactions energy: -994.320 where: short stacking energy: -411.084 Base-Backbone interact. energy: 2.326 local terms energy: -458.355883 where: bonds (distance) C4'-P energy: -76.596 bonds (distance) P-C4' energy: -106.549 flat angles C4'-P-C4' energy: -98.573 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -122.591 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2273.771717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.771717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.332611 (E_RNA) where: Base-Base interactions energy: -1582.305 where: short stacking energy: -652.722 Base-Backbone interact. energy: -2.417 local terms energy: -693.610806 where: bonds (distance) C4'-P energy: -113.448 bonds (distance) P-C4' energy: -123.232 flat angles C4'-P-C4' energy: -141.702 flat angles P-C4'-P energy: -99.294 tors. eta vs tors. theta energy: -215.935 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2177.246302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.595861 (E_RNA) where: Base-Base interactions energy: -1513.861 where: short stacking energy: -637.880 Base-Backbone interact. energy: 2.429 local terms energy: -668.163848 where: bonds (distance) C4'-P energy: -118.291 bonds (distance) P-C4' energy: -108.411 flat angles C4'-P-C4' energy: -138.770 flat angles P-C4'-P energy: -99.471 tors. eta vs tors. theta energy: -203.221 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2101.219911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.219911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.231298 (E_RNA) where: Base-Base interactions energy: -1432.671 where: short stacking energy: -637.807 Base-Backbone interact. energy: -4.358 local terms energy: -666.202562 where: bonds (distance) C4'-P energy: -115.350 bonds (distance) P-C4' energy: -105.863 flat angles C4'-P-C4' energy: -140.375 flat angles P-C4'-P energy: -99.345 tors. eta vs tors. theta energy: -205.269 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2035.599626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.599626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.335368 (E_RNA) where: Base-Base interactions energy: -1398.246 where: short stacking energy: -586.875 Base-Backbone interact. energy: 0.045 local terms energy: -639.134591 where: bonds (distance) C4'-P energy: -118.979 bonds (distance) P-C4' energy: -120.534 flat angles C4'-P-C4' energy: -128.393 flat angles P-C4'-P energy: -83.799 tors. eta vs tors. theta energy: -187.430 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1977.022809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.022809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.285002 (E_RNA) where: Base-Base interactions energy: -1378.910 where: short stacking energy: -575.881 Base-Backbone interact. energy: -0.372 local terms energy: -600.002919 where: bonds (distance) C4'-P energy: -98.018 bonds (distance) P-C4' energy: -102.571 flat angles C4'-P-C4' energy: -123.957 flat angles P-C4'-P energy: -90.625 tors. eta vs tors. theta energy: -184.832 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1821.478665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.478665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.835998 (E_RNA) where: Base-Base interactions energy: -1258.000 where: short stacking energy: -525.121 Base-Backbone interact. energy: 5.729 local terms energy: -572.565020 where: bonds (distance) C4'-P energy: -112.892 bonds (distance) P-C4' energy: -98.979 flat angles C4'-P-C4' energy: -119.314 flat angles P-C4'-P energy: -74.694 tors. eta vs tors. theta energy: -166.686 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1762.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.214536 (E_RNA) where: Base-Base interactions energy: -1201.486 where: short stacking energy: -489.926 Base-Backbone interact. energy: -0.625 local terms energy: -565.104141 where: bonds (distance) C4'-P energy: -99.062 bonds (distance) P-C4' energy: -98.740 flat angles C4'-P-C4' energy: -137.213 flat angles P-C4'-P energy: -88.971 tors. eta vs tors. theta energy: -141.118 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1691.130655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.130655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.114571 (E_RNA) where: Base-Base interactions energy: -1179.391 where: short stacking energy: -472.514 Base-Backbone interact. energy: -2.150 local terms energy: -514.573687 where: bonds (distance) C4'-P energy: -102.316 bonds (distance) P-C4' energy: -79.455 flat angles C4'-P-C4' energy: -115.726 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -142.591 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1574.339017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.339017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.885590 (E_RNA) where: Base-Base interactions energy: -1078.703 where: short stacking energy: -444.820 Base-Backbone interact. energy: -0.836 local terms energy: -499.346015 where: bonds (distance) C4'-P energy: -92.872 bonds (distance) P-C4' energy: -85.717 flat angles C4'-P-C4' energy: -115.275 flat angles P-C4'-P energy: -79.239 tors. eta vs tors. theta energy: -126.242 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1520.313730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.313730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.733824 (E_RNA) where: Base-Base interactions energy: -1081.157 where: short stacking energy: -447.695 Base-Backbone interact. energy: -0.306 local terms energy: -443.271359 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -111.912 flat angles P-C4'-P energy: -60.141 tors. eta vs tors. theta energy: -123.081 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2257.663092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.663092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.205381 (E_RNA) where: Base-Base interactions energy: -1567.921 where: short stacking energy: -628.331 Base-Backbone interact. energy: 0.908 local terms energy: -692.192207 where: bonds (distance) C4'-P energy: -126.210 bonds (distance) P-C4' energy: -108.724 flat angles C4'-P-C4' energy: -143.629 flat angles P-C4'-P energy: -107.594 tors. eta vs tors. theta energy: -206.035 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: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2185.842977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.842977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.979663 (E_RNA) where: Base-Base interactions energy: -1499.161 where: short stacking energy: -621.386 Base-Backbone interact. energy: -0.659 local terms energy: -687.159859 where: bonds (distance) C4'-P energy: -114.805 bonds (distance) P-C4' energy: -119.442 flat angles C4'-P-C4' energy: -146.970 flat angles P-C4'-P energy: -104.718 tors. eta vs tors. theta energy: -201.226 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2102.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.667140 (E_RNA) where: Base-Base interactions energy: -1449.230 where: short stacking energy: -580.416 Base-Backbone interact. energy: 2.362 local terms energy: -658.799215 where: bonds (distance) C4'-P energy: -129.201 bonds (distance) P-C4' energy: -110.939 flat angles C4'-P-C4' energy: -137.467 flat angles P-C4'-P energy: -86.841 tors. eta vs tors. theta energy: -194.352 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2063.994662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.994662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.460882 (E_RNA) where: Base-Base interactions energy: -1394.191 where: short stacking energy: -588.806 Base-Backbone interact. energy: -1.763 local terms energy: -670.507197 where: bonds (distance) C4'-P energy: -121.060 bonds (distance) P-C4' energy: -122.093 flat angles C4'-P-C4' energy: -138.590 flat angles P-C4'-P energy: -95.567 tors. eta vs tors. theta energy: -193.197 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1988.671214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.671214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.326201 (E_RNA) where: Base-Base interactions energy: -1347.195 where: short stacking energy: -553.172 Base-Backbone interact. energy: -1.814 local terms energy: -643.317704 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -129.442 flat angles C4'-P-C4' energy: -128.094 flat angles P-C4'-P energy: -94.150 tors. eta vs tors. theta energy: -182.325 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: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1884.056573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.056573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.955526 (E_RNA) where: Base-Base interactions energy: -1316.270 where: short stacking energy: -531.471 Base-Backbone interact. energy: -1.515 local terms energy: -569.170954 where: bonds (distance) C4'-P energy: -97.409 bonds (distance) P-C4' energy: -100.689 flat angles C4'-P-C4' energy: -123.188 flat angles P-C4'-P energy: -76.320 tors. eta vs tors. theta energy: -171.566 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: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1724.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.854268 (E_RNA) where: Base-Base interactions energy: -1177.225 where: short stacking energy: -521.354 Base-Backbone interact. energy: -1.510 local terms energy: -549.119228 where: bonds (distance) C4'-P energy: -100.642 bonds (distance) P-C4' energy: -99.686 flat angles C4'-P-C4' energy: -118.376 flat angles P-C4'-P energy: -79.171 tors. eta vs tors. theta energy: -151.245 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1638.810824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.810824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.738271 (E_RNA) where: Base-Base interactions energy: -1121.261 where: short stacking energy: -454.728 Base-Backbone interact. energy: 0.719 local terms energy: -522.196254 where: bonds (distance) C4'-P energy: -100.680 bonds (distance) P-C4' energy: -98.659 flat angles C4'-P-C4' energy: -102.097 flat angles P-C4'-P energy: -81.033 tors. eta vs tors. theta energy: -139.728 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1617.862329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.862329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.244108 (E_RNA) where: Base-Base interactions energy: -1097.922 where: short stacking energy: -444.293 Base-Backbone interact. energy: -0.272 local terms energy: -524.049734 where: bonds (distance) C4'-P energy: -102.321 bonds (distance) P-C4' energy: -99.838 flat angles C4'-P-C4' energy: -114.047 flat angles P-C4'-P energy: -69.808 tors. eta vs tors. theta energy: -138.036 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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1454.998191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.998191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.983535 (E_RNA) where: Base-Base interactions energy: -995.481 where: short stacking energy: -409.642 Base-Backbone interact. energy: -0.756 local terms energy: -463.746893 where: bonds (distance) C4'-P energy: -64.676 bonds (distance) P-C4' energy: -104.797 flat angles C4'-P-C4' energy: -108.620 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -126.010 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2276.337461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.337461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.613372 (E_RNA) where: Base-Base interactions energy: -1582.197 where: short stacking energy: -664.155 Base-Backbone interact. energy: -3.678 local terms energy: -692.738040 where: bonds (distance) C4'-P energy: -125.419 bonds (distance) P-C4' energy: -116.805 flat angles C4'-P-C4' energy: -141.334 flat angles P-C4'-P energy: -99.182 tors. eta vs tors. theta energy: -209.999 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2207.104407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.104407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.873743 (E_RNA) where: Base-Base interactions energy: -1527.920 where: short stacking energy: -645.336 Base-Backbone interact. energy: 1.563 local terms energy: -683.516568 where: bonds (distance) C4'-P energy: -130.776 bonds (distance) P-C4' energy: -116.789 flat angles C4'-P-C4' energy: -138.745 flat angles P-C4'-P energy: -98.325 tors. eta vs tors. theta energy: -198.881 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2070.705427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.705427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.873991 (E_RNA) where: Base-Base interactions energy: -1409.834 where: short stacking energy: -606.199 Base-Backbone interact. energy: -2.970 local terms energy: -660.069317 where: bonds (distance) C4'-P energy: -109.659 bonds (distance) P-C4' energy: -130.667 flat angles C4'-P-C4' energy: -134.860 flat angles P-C4'-P energy: -101.215 tors. eta vs tors. theta energy: -183.669 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2073.598324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.598324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.674876 (E_RNA) where: Base-Base interactions energy: -1443.530 where: short stacking energy: -589.069 Base-Backbone interact. energy: -1.085 local terms energy: -632.059573 where: bonds (distance) C4'-P energy: -107.439 bonds (distance) P-C4' energy: -104.218 flat angles C4'-P-C4' energy: -138.303 flat angles P-C4'-P energy: -84.320 tors. eta vs tors. theta energy: -197.780 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: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1959.318583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.318583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.700391 (E_RNA) where: Base-Base interactions energy: -1373.334 where: short stacking energy: -596.221 Base-Backbone interact. energy: -1.496 local terms energy: -585.870816 where: bonds (distance) C4'-P energy: -90.826 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -113.942 flat angles P-C4'-P energy: -86.597 tors. eta vs tors. theta energy: -186.359 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: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1891.099121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.099121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.277041 (E_RNA) where: Base-Base interactions energy: -1294.535 where: short stacking energy: -535.642 Base-Backbone interact. energy: -1.190 local terms energy: -598.551635 where: bonds (distance) C4'-P energy: -122.884 bonds (distance) P-C4' energy: -108.057 flat angles C4'-P-C4' energy: -123.681 flat angles P-C4'-P energy: -76.834 tors. eta vs tors. theta energy: -167.096 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1752.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.375208 (E_RNA) where: Base-Base interactions energy: -1201.777 where: short stacking energy: -491.468 Base-Backbone interact. energy: -0.769 local terms energy: -551.829086 where: bonds (distance) C4'-P energy: -100.748 bonds (distance) P-C4' energy: -101.348 flat angles C4'-P-C4' energy: -126.196 flat angles P-C4'-P energy: -75.001 tors. eta vs tors. theta energy: -148.536 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1640.613351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.613351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.245421 (E_RNA) where: Base-Base interactions energy: -1132.898 where: short stacking energy: -457.091 Base-Backbone interact. energy: 5.684 local terms energy: -519.031169 where: bonds (distance) C4'-P energy: -91.871 bonds (distance) P-C4' energy: -117.578 flat angles C4'-P-C4' energy: -116.598 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -131.922 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1517.106681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.106681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.402771 (E_RNA) where: Base-Base interactions energy: -1041.405 where: short stacking energy: -418.813 Base-Backbone interact. energy: -0.249 local terms energy: -479.748435 where: bonds (distance) C4'-P energy: -85.529 bonds (distance) P-C4' energy: -100.597 flat angles C4'-P-C4' energy: -111.270 flat angles P-C4'-P energy: -72.435 tors. eta vs tors. theta energy: -109.917 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: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1537.658770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.658770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.022317 (E_RNA) where: Base-Base interactions energy: -1060.196 where: short stacking energy: -444.780 Base-Backbone interact. energy: -1.970 local terms energy: -482.856065 where: bonds (distance) C4'-P energy: -87.374 bonds (distance) P-C4' energy: -91.691 flat angles C4'-P-C4' energy: -108.290 flat angles P-C4'-P energy: -67.874 tors. eta vs tors. theta energy: -127.627 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: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2272.885790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.885790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.889805 (E_RNA) where: Base-Base interactions energy: -1584.736 where: short stacking energy: -661.168 Base-Backbone interact. energy: -1.268 local terms energy: -688.885769 where: bonds (distance) C4'-P energy: -118.921 bonds (distance) P-C4' energy: -115.760 flat angles C4'-P-C4' energy: -149.033 flat angles P-C4'-P energy: -91.332 tors. eta vs tors. theta energy: -213.839 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2220.968632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.968632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.310499 (E_RNA) where: Base-Base interactions energy: -1525.491 where: short stacking energy: -635.958 Base-Backbone interact. energy: -5.081 local terms energy: -692.738183 where: bonds (distance) C4'-P energy: -131.389 bonds (distance) P-C4' energy: -128.822 flat angles C4'-P-C4' energy: -135.401 flat angles P-C4'-P energy: -93.479 tors. eta vs tors. theta energy: -203.646 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: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2115.756877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.756877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.548074 (E_RNA) where: Base-Base interactions energy: -1472.297 where: short stacking energy: -618.123 Base-Backbone interact. energy: -1.064 local terms energy: -645.187045 where: bonds (distance) C4'-P energy: -114.519 bonds (distance) P-C4' energy: -113.789 flat angles C4'-P-C4' energy: -134.476 flat angles P-C4'-P energy: -87.385 tors. eta vs tors. theta energy: -195.018 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2055.647417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.647417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.144493 (E_RNA) where: Base-Base interactions energy: -1427.411 where: short stacking energy: -588.772 Base-Backbone interact. energy: 0.391 local terms energy: -632.124054 where: bonds (distance) C4'-P energy: -114.161 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -128.188 flat angles P-C4'-P energy: -87.341 tors. eta vs tors. theta energy: -180.783 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1959.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.281425 (E_RNA) where: Base-Base interactions energy: -1336.725 where: short stacking energy: -566.626 Base-Backbone interact. energy: -2.988 local terms energy: -622.567828 where: bonds (distance) C4'-P energy: -110.968 bonds (distance) P-C4' energy: -111.143 flat angles C4'-P-C4' energy: -127.910 flat angles P-C4'-P energy: -91.074 tors. eta vs tors. theta energy: -181.473 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1841.245012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.245012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.807265 (E_RNA) where: Base-Base interactions energy: -1250.906 where: short stacking energy: -518.151 Base-Backbone interact. energy: -0.383 local terms energy: -591.518374 where: bonds (distance) C4'-P energy: -119.773 bonds (distance) P-C4' energy: -108.909 flat angles C4'-P-C4' energy: -125.287 flat angles P-C4'-P energy: -76.614 tors. eta vs tors. theta energy: -160.936 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1740.253942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.253942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.040555 (E_RNA) where: Base-Base interactions energy: -1178.729 where: short stacking energy: -488.612 Base-Backbone interact. energy: -2.589 local terms energy: -560.723204 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -90.905 flat angles C4'-P-C4' energy: -123.334 flat angles P-C4'-P energy: -79.255 tors. eta vs tors. theta energy: -152.293 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1631.288469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.288469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.120831 (E_RNA) where: Base-Base interactions energy: -1105.245 where: short stacking energy: -441.560 Base-Backbone interact. energy: -2.177 local terms energy: -525.699505 where: bonds (distance) C4'-P energy: -91.019 bonds (distance) P-C4' energy: -123.977 flat angles C4'-P-C4' energy: -114.233 flat angles P-C4'-P energy: -71.425 tors. eta vs tors. theta energy: -125.045 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1563.451250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.451250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.015293 (E_RNA) where: Base-Base interactions energy: -1086.647 where: short stacking energy: -431.152 Base-Backbone interact. energy: -2.819 local terms energy: -480.549236 where: bonds (distance) C4'-P energy: -82.374 bonds (distance) P-C4' energy: -109.998 flat angles C4'-P-C4' energy: -96.827 flat angles P-C4'-P energy: -67.283 tors. eta vs tors. theta energy: -124.068 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1487.120379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.120379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.742822 (E_RNA) where: Base-Base interactions energy: -1004.125 where: short stacking energy: -414.828 Base-Backbone interact. energy: -1.763 local terms energy: -487.854242 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -98.251 flat angles C4'-P-C4' energy: -100.555 flat angles P-C4'-P energy: -59.941 tors. eta vs tors. theta energy: -120.932 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2285.271952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.271952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.454332 (E_RNA) where: Base-Base interactions energy: -1580.504 where: short stacking energy: -656.789 Base-Backbone interact. energy: -4.593 local terms energy: -702.357404 where: bonds (distance) C4'-P energy: -133.158 bonds (distance) P-C4' energy: -121.585 flat angles C4'-P-C4' energy: -143.261 flat angles P-C4'-P energy: -92.734 tors. eta vs tors. theta energy: -211.620 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2196.574330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.574330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.403366 (E_RNA) where: Base-Base interactions energy: -1479.893 where: short stacking energy: -635.653 Base-Backbone interact. energy: 1.860 local terms energy: -721.370643 where: bonds (distance) C4'-P energy: -130.368 bonds (distance) P-C4' energy: -140.650 flat angles C4'-P-C4' energy: -142.709 flat angles P-C4'-P energy: -93.781 tors. eta vs tors. theta energy: -213.863 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: 296 Temperature: 1.000000 Total energy: -2108.742985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.918570 (E_RNA) where: Base-Base interactions energy: -1465.819 where: short stacking energy: -635.286 Base-Backbone interact. energy: 0.291 local terms energy: -645.391043 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -105.824 flat angles C4'-P-C4' energy: -143.460 flat angles P-C4'-P energy: -95.520 tors. eta vs tors. theta energy: -189.912 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2038.511197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.511197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.826205 (E_RNA) where: Base-Base interactions energy: -1436.324 where: short stacking energy: -572.960 Base-Backbone interact. energy: -3.079 local terms energy: -601.423214 where: bonds (distance) C4'-P energy: -104.788 bonds (distance) P-C4' energy: -108.274 flat angles C4'-P-C4' energy: -122.567 flat angles P-C4'-P energy: -76.269 tors. eta vs tors. theta energy: -189.524 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1933.522678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.522678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.419809 (E_RNA) where: Base-Base interactions energy: -1340.104 where: short stacking energy: -567.469 Base-Backbone interact. energy: -2.319 local terms energy: -595.996095 where: bonds (distance) C4'-P energy: -100.818 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -119.853 flat angles P-C4'-P energy: -72.232 tors. eta vs tors. theta energy: -181.442 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1853.581986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.581986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.144185 (E_RNA) where: Base-Base interactions energy: -1257.231 where: short stacking energy: -529.677 Base-Backbone interact. energy: -2.451 local terms energy: -598.462578 where: bonds (distance) C4'-P energy: -113.465 bonds (distance) P-C4' energy: -109.443 flat angles C4'-P-C4' energy: -131.744 flat angles P-C4'-P energy: -82.490 tors. eta vs tors. theta energy: -161.320 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1756.609633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.609633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.575715 (E_RNA) where: Base-Base interactions energy: -1183.200 where: short stacking energy: -496.843 Base-Backbone interact. energy: -0.335 local terms energy: -579.041397 where: bonds (distance) C4'-P energy: -90.574 bonds (distance) P-C4' energy: -121.414 flat angles C4'-P-C4' energy: -128.049 flat angles P-C4'-P energy: -81.252 tors. eta vs tors. theta energy: -157.752 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1683.156054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.156054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.527080 (E_RNA) where: Base-Base interactions energy: -1146.687 where: short stacking energy: -471.572 Base-Backbone interact. energy: -1.061 local terms energy: -538.779614 where: bonds (distance) C4'-P energy: -84.702 bonds (distance) P-C4' energy: -107.531 flat angles C4'-P-C4' energy: -127.036 flat angles P-C4'-P energy: -77.438 tors. eta vs tors. theta energy: -142.072 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1537.309374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.309374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.523341 (E_RNA) where: Base-Base interactions energy: -1047.341 where: short stacking energy: -418.310 Base-Backbone interact. energy: -1.940 local terms energy: -495.242843 where: bonds (distance) C4'-P energy: -107.897 bonds (distance) P-C4' energy: -95.705 flat angles C4'-P-C4' energy: -104.598 flat angles P-C4'-P energy: -63.422 tors. eta vs tors. theta energy: -123.620 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1542.878977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.878977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.615058 (E_RNA) where: Base-Base interactions energy: -1060.685 where: short stacking energy: -442.438 Base-Backbone interact. energy: -0.568 local terms energy: -486.361607 where: bonds (distance) C4'-P energy: -90.481 bonds (distance) P-C4' energy: -102.866 flat angles C4'-P-C4' energy: -113.107 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -119.548 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: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2287.569763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.569763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.560328 (E_RNA) where: Base-Base interactions energy: -1588.482 where: short stacking energy: -651.907 Base-Backbone interact. energy: 0.435 local terms energy: -701.512940 where: bonds (distance) C4'-P energy: -125.776 bonds (distance) P-C4' energy: -132.006 flat angles C4'-P-C4' energy: -143.450 flat angles P-C4'-P energy: -94.853 tors. eta vs tors. theta energy: -205.428 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2200.250438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.250438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.832186 (E_RNA) where: Base-Base interactions energy: -1554.104 where: short stacking energy: -656.939 Base-Backbone interact. energy: -1.704 local terms energy: -647.023701 where: bonds (distance) C4'-P energy: -110.411 bonds (distance) P-C4' energy: -107.645 flat angles C4'-P-C4' energy: -138.244 flat angles P-C4'-P energy: -85.927 tors. eta vs tors. theta energy: -204.797 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2107.153190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.153190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.440310 (E_RNA) where: Base-Base interactions energy: -1480.128 where: short stacking energy: -631.380 Base-Backbone interact. energy: 2.743 local terms energy: -634.055044 where: bonds (distance) C4'-P energy: -106.134 bonds (distance) P-C4' energy: -100.966 flat angles C4'-P-C4' energy: -138.356 flat angles P-C4'-P energy: -86.823 tors. eta vs tors. theta energy: -201.776 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2026.765072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.765072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.120224 (E_RNA) where: Base-Base interactions energy: -1378.545 where: short stacking energy: -586.581 Base-Backbone interact. energy: 2.489 local terms energy: -653.065027 where: bonds (distance) C4'-P energy: -104.104 bonds (distance) P-C4' energy: -112.170 flat angles C4'-P-C4' energy: -147.943 flat angles P-C4'-P energy: -90.138 tors. eta vs tors. theta energy: -198.710 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: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1941.963644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.963644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.267665 (E_RNA) where: Base-Base interactions energy: -1328.200 where: short stacking energy: -535.448 Base-Backbone interact. energy: -1.196 local terms energy: -617.870885 where: bonds (distance) C4'-P energy: -106.031 bonds (distance) P-C4' energy: -111.978 flat angles C4'-P-C4' energy: -129.799 flat angles P-C4'-P energy: -101.435 tors. eta vs tors. theta energy: -168.629 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1832.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.268605 (E_RNA) where: Base-Base interactions energy: -1239.354 where: short stacking energy: -527.043 Base-Backbone interact. energy: 2.335 local terms energy: -598.249691 where: bonds (distance) C4'-P energy: -98.280 bonds (distance) P-C4' energy: -112.368 flat angles C4'-P-C4' energy: -121.428 flat angles P-C4'-P energy: -94.962 tors. eta vs tors. theta energy: -171.212 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1784.207755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.207755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.976027 (E_RNA) where: Base-Base interactions energy: -1191.329 where: short stacking energy: -514.731 Base-Backbone interact. energy: -2.008 local terms energy: -595.638604 where: bonds (distance) C4'-P energy: -99.622 bonds (distance) P-C4' energy: -110.608 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -95.536 tors. eta vs tors. theta energy: -170.150 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1660.589856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.589856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.827582 (E_RNA) where: Base-Base interactions energy: -1136.935 where: short stacking energy: -469.358 Base-Backbone interact. energy: -3.285 local terms energy: -527.606973 where: bonds (distance) C4'-P energy: -97.225 bonds (distance) P-C4' energy: -114.619 flat angles C4'-P-C4' energy: -105.519 flat angles P-C4'-P energy: -75.977 tors. eta vs tors. theta energy: -134.267 Dist. restrs. and SS energy: 7.238 (S_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: -1557.312839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.312839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.724477 (E_RNA) where: Base-Base interactions energy: -1059.819 where: short stacking energy: -445.915 Base-Backbone interact. energy: -3.947 local terms energy: -495.958317 where: bonds (distance) C4'-P energy: -96.247 bonds (distance) P-C4' energy: -102.212 flat angles C4'-P-C4' energy: -107.836 flat angles P-C4'-P energy: -61.083 tors. eta vs tors. theta energy: -128.580 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1556.607515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.607515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.579139 (E_RNA) where: Base-Base interactions energy: -1055.641 where: short stacking energy: -436.403 Base-Backbone interact. energy: -0.662 local terms energy: -505.276232 where: bonds (distance) C4'-P energy: -83.601 bonds (distance) P-C4' energy: -107.489 flat angles C4'-P-C4' energy: -114.334 flat angles P-C4'-P energy: -63.819 tors. eta vs tors. theta energy: -136.034 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2266.397418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.397418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.707937 (E_RNA) where: Base-Base interactions energy: -1592.786 where: short stacking energy: -646.474 Base-Backbone interact. energy: 1.868 local terms energy: -677.790056 where: bonds (distance) C4'-P energy: -126.246 bonds (distance) P-C4' energy: -129.215 flat angles C4'-P-C4' energy: -122.634 flat angles P-C4'-P energy: -94.467 tors. eta vs tors. theta energy: -205.230 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: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2195.418290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.418290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.602507 (E_RNA) where: Base-Base interactions energy: -1524.034 where: short stacking energy: -618.912 Base-Backbone interact. energy: -3.239 local terms energy: -671.330178 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -111.331 flat angles C4'-P-C4' energy: -140.281 flat angles P-C4'-P energy: -101.454 tors. eta vs tors. theta energy: -201.726 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2099.987402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.987402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.087381 (E_RNA) where: Base-Base interactions energy: -1447.991 where: short stacking energy: -615.269 Base-Backbone interact. energy: -1.474 local terms energy: -652.621760 where: bonds (distance) C4'-P energy: -105.923 bonds (distance) P-C4' energy: -119.336 flat angles C4'-P-C4' energy: -137.655 flat angles P-C4'-P energy: -86.001 tors. eta vs tors. theta energy: -203.707 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2035.892408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.892408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.332905 (E_RNA) where: Base-Base interactions energy: -1406.887 where: short stacking energy: -586.446 Base-Backbone interact. energy: -0.528 local terms energy: -631.917831 where: bonds (distance) C4'-P energy: -112.453 bonds (distance) P-C4' energy: -116.075 flat angles C4'-P-C4' energy: -130.932 flat angles P-C4'-P energy: -83.951 tors. eta vs tors. theta energy: -188.506 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: 298 Temperature: 1.100000 Total energy: -1961.908997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.908997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.582289 (E_RNA) where: Base-Base interactions energy: -1327.431 where: short stacking energy: -564.333 Base-Backbone interact. energy: -4.175 local terms energy: -632.975462 where: bonds (distance) C4'-P energy: -117.974 bonds (distance) P-C4' energy: -113.140 flat angles C4'-P-C4' energy: -126.091 flat angles P-C4'-P energy: -92.270 tors. eta vs tors. theta energy: -183.502 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1805.606151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.606151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.162314 (E_RNA) where: Base-Base interactions energy: -1249.039 where: short stacking energy: -505.020 Base-Backbone interact. energy: 1.870 local terms energy: -560.993327 where: bonds (distance) C4'-P energy: -85.002 bonds (distance) P-C4' energy: -109.647 flat angles C4'-P-C4' energy: -127.626 flat angles P-C4'-P energy: -83.787 tors. eta vs tors. theta energy: -154.931 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1755.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.447400 (E_RNA) where: Base-Base interactions energy: -1195.133 where: short stacking energy: -493.840 Base-Backbone interact. energy: -3.371 local terms energy: -560.943076 where: bonds (distance) C4'-P energy: -92.144 bonds (distance) P-C4' energy: -101.740 flat angles C4'-P-C4' energy: -126.286 flat angles P-C4'-P energy: -85.972 tors. eta vs tors. theta energy: -154.801 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1686.505076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.505076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.699235 (E_RNA) where: Base-Base interactions energy: -1124.414 where: short stacking energy: -475.863 Base-Backbone interact. energy: -1.115 local terms energy: -565.170281 where: bonds (distance) C4'-P energy: -97.916 bonds (distance) P-C4' energy: -111.670 flat angles C4'-P-C4' energy: -116.067 flat angles P-C4'-P energy: -89.128 tors. eta vs tors. theta energy: -150.389 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1643.347919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.347919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.576632 (E_RNA) where: Base-Base interactions energy: -1110.854 where: short stacking energy: -446.540 Base-Backbone interact. energy: 0.486 local terms energy: -537.208066 where: bonds (distance) C4'-P energy: -92.869 bonds (distance) P-C4' energy: -106.857 flat angles C4'-P-C4' energy: -114.408 flat angles P-C4'-P energy: -83.345 tors. eta vs tors. theta energy: -139.730 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: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1468.743379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.743379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.739190 (E_RNA) where: Base-Base interactions energy: -1009.864 where: short stacking energy: -400.605 Base-Backbone interact. energy: -0.950 local terms energy: -466.924906 where: bonds (distance) C4'-P energy: -93.199 bonds (distance) P-C4' energy: -91.824 flat angles C4'-P-C4' energy: -105.436 flat angles P-C4'-P energy: -62.392 tors. eta vs tors. theta energy: -114.074 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2277.616386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.616386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.220283 (E_RNA) where: Base-Base interactions energy: -1598.039 where: short stacking energy: -636.601 Base-Backbone interact. energy: -2.348 local terms energy: -678.833657 where: bonds (distance) C4'-P energy: -122.522 bonds (distance) P-C4' energy: -129.032 flat angles C4'-P-C4' energy: -143.438 flat angles P-C4'-P energy: -84.626 tors. eta vs tors. theta energy: -199.216 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2143.473995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.473995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.914156 (E_RNA) where: Base-Base interactions energy: -1470.510 where: short stacking energy: -624.817 Base-Backbone interact. energy: -3.142 local terms energy: -672.262658 where: bonds (distance) C4'-P energy: -123.189 bonds (distance) P-C4' energy: -122.485 flat angles C4'-P-C4' energy: -135.886 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -201.024 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2130.082233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.082233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.595343 (E_RNA) where: Base-Base interactions energy: -1495.286 where: short stacking energy: -598.463 Base-Backbone interact. energy: -2.330 local terms energy: -636.978852 where: bonds (distance) C4'-P energy: -108.447 bonds (distance) P-C4' energy: -121.826 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -91.195 tors. eta vs tors. theta energy: -189.201 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: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2039.250034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.250034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.465823 (E_RNA) where: Base-Base interactions energy: -1425.692 where: short stacking energy: -602.074 Base-Backbone interact. energy: 0.671 local terms energy: -616.445281 where: bonds (distance) C4'-P energy: -88.092 bonds (distance) P-C4' energy: -122.033 flat angles C4'-P-C4' energy: -133.687 flat angles P-C4'-P energy: -79.167 tors. eta vs tors. theta energy: -193.466 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1963.102631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.102631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.314369 (E_RNA) where: Base-Base interactions energy: -1338.704 where: short stacking energy: -551.690 Base-Backbone interact. energy: 4.824 local terms energy: -633.434326 where: bonds (distance) C4'-P energy: -120.819 bonds (distance) P-C4' energy: -112.892 flat angles C4'-P-C4' energy: -126.600 flat angles P-C4'-P energy: -90.711 tors. eta vs tors. theta energy: -182.413 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: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1800.186542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.186542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.312266 (E_RNA) where: Base-Base interactions energy: -1238.040 where: short stacking energy: -497.357 Base-Backbone interact. energy: 0.352 local terms energy: -568.624255 where: bonds (distance) C4'-P energy: -109.317 bonds (distance) P-C4' energy: -108.098 flat angles C4'-P-C4' energy: -116.940 flat angles P-C4'-P energy: -69.342 tors. eta vs tors. theta energy: -164.926 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1747.649527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.649527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.991813 (E_RNA) where: Base-Base interactions energy: -1184.408 where: short stacking energy: -476.686 Base-Backbone interact. energy: -3.351 local terms energy: -565.232506 where: bonds (distance) C4'-P energy: -106.720 bonds (distance) P-C4' energy: -111.791 flat angles C4'-P-C4' energy: -115.328 flat angles P-C4'-P energy: -78.362 tors. eta vs tors. theta energy: -153.033 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1721.449643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.449643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.122220 (E_RNA) where: Base-Base interactions energy: -1164.717 where: short stacking energy: -491.407 Base-Backbone interact. energy: 6.659 local terms energy: -565.064227 where: bonds (distance) C4'-P energy: -110.525 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -125.365 flat angles P-C4'-P energy: -67.835 tors. eta vs tors. theta energy: -147.717 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1600.769162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.769162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.308309 (E_RNA) where: Base-Base interactions energy: -1081.164 where: short stacking energy: -426.939 Base-Backbone interact. energy: -0.267 local terms energy: -522.876654 where: bonds (distance) C4'-P energy: -92.149 bonds (distance) P-C4' energy: -107.270 flat angles C4'-P-C4' energy: -109.924 flat angles P-C4'-P energy: -89.147 tors. eta vs tors. theta energy: -124.388 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1506.011280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.011280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.463498 (E_RNA) where: Base-Base interactions energy: -994.328 where: short stacking energy: -413.876 Base-Backbone interact. energy: 1.053 local terms energy: -519.187688 where: bonds (distance) C4'-P energy: -94.980 bonds (distance) P-C4' energy: -99.297 flat angles C4'-P-C4' energy: -115.900 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -131.269 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2260.389843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.389843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.191237 (E_RNA) where: Base-Base interactions energy: -1556.934 where: short stacking energy: -650.557 Base-Backbone interact. energy: -2.331 local terms energy: -702.926471 where: bonds (distance) C4'-P energy: -138.790 bonds (distance) P-C4' energy: -123.635 flat angles C4'-P-C4' energy: -138.337 flat angles P-C4'-P energy: -96.319 tors. eta vs tors. theta energy: -205.844 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2159.570160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.570160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.230603 (E_RNA) where: Base-Base interactions energy: -1472.913 where: short stacking energy: -606.102 Base-Backbone interact. energy: -2.121 local terms energy: -686.196114 where: bonds (distance) C4'-P energy: -120.510 bonds (distance) P-C4' energy: -127.987 flat angles C4'-P-C4' energy: -141.909 flat angles P-C4'-P energy: -99.703 tors. eta vs tors. theta energy: -196.087 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2134.279274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.279274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.493350 (E_RNA) where: Base-Base interactions energy: -1484.018 where: short stacking energy: -608.313 Base-Backbone interact. energy: 0.598 local terms energy: -654.073918 where: bonds (distance) C4'-P energy: -117.747 bonds (distance) P-C4' energy: -119.018 flat angles C4'-P-C4' energy: -137.341 flat angles P-C4'-P energy: -91.287 tors. eta vs tors. theta energy: -188.681 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1985.721554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.721554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.483188 (E_RNA) where: Base-Base interactions energy: -1353.217 where: short stacking energy: -545.351 Base-Backbone interact. energy: -2.525 local terms energy: -632.741478 where: bonds (distance) C4'-P energy: -104.455 bonds (distance) P-C4' energy: -119.901 flat angles C4'-P-C4' energy: -127.879 flat angles P-C4'-P energy: -96.248 tors. eta vs tors. theta energy: -184.257 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: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1886.280836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.280836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.766590 (E_RNA) where: Base-Base interactions energy: -1284.416 where: short stacking energy: -538.681 Base-Backbone interact. energy: -1.877 local terms energy: -603.473039 where: bonds (distance) C4'-P energy: -109.234 bonds (distance) P-C4' energy: -107.706 flat angles C4'-P-C4' energy: -133.022 flat angles P-C4'-P energy: -86.918 tors. eta vs tors. theta energy: -166.593 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1886.361096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.361096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.187338 (E_RNA) where: Base-Base interactions energy: -1272.810 where: short stacking energy: -539.305 Base-Backbone interact. energy: -2.747 local terms energy: -613.631110 where: bonds (distance) C4'-P energy: -115.512 bonds (distance) P-C4' energy: -109.868 flat angles C4'-P-C4' energy: -135.147 flat angles P-C4'-P energy: -78.425 tors. eta vs tors. theta energy: -174.678 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: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1734.270284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.270284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.767953 (E_RNA) where: Base-Base interactions energy: -1184.503 where: short stacking energy: -492.748 Base-Backbone interact. energy: -4.878 local terms energy: -547.386570 where: bonds (distance) C4'-P energy: -87.029 bonds (distance) P-C4' energy: -116.848 flat angles C4'-P-C4' energy: -108.011 flat angles P-C4'-P energy: -87.754 tors. eta vs tors. theta energy: -147.744 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1683.765002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.765002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.886493 (E_RNA) where: Base-Base interactions energy: -1168.914 where: short stacking energy: -491.415 Base-Backbone interact. energy: -1.223 local terms energy: -516.749450 where: bonds (distance) C4'-P energy: -101.577 bonds (distance) P-C4' energy: -76.546 flat angles C4'-P-C4' energy: -119.126 flat angles P-C4'-P energy: -75.121 tors. eta vs tors. theta energy: -144.379 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1577.102768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.102768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.198133 (E_RNA) where: Base-Base interactions energy: -1079.393 where: short stacking energy: -449.897 Base-Backbone interact. energy: 1.500 local terms energy: -508.305477 where: bonds (distance) C4'-P energy: -97.299 bonds (distance) P-C4' energy: -94.122 flat angles C4'-P-C4' energy: -117.659 flat angles P-C4'-P energy: -71.541 tors. eta vs tors. theta energy: -127.685 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1538.518841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.518841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.948083 (E_RNA) where: Base-Base interactions energy: -1043.663 where: short stacking energy: -430.303 Base-Backbone interact. energy: -0.865 local terms energy: -504.420145 where: bonds (distance) C4'-P energy: -90.205 bonds (distance) P-C4' energy: -89.890 flat angles C4'-P-C4' energy: -120.107 flat angles P-C4'-P energy: -69.669 tors. eta vs tors. theta energy: -134.550 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2285.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.664386 (E_RNA) where: Base-Base interactions energy: -1583.223 where: short stacking energy: -650.959 Base-Backbone interact. energy: -0.588 local terms energy: -704.853230 where: bonds (distance) C4'-P energy: -122.316 bonds (distance) P-C4' energy: -122.870 flat angles C4'-P-C4' energy: -141.570 flat angles P-C4'-P energy: -111.885 tors. eta vs tors. theta energy: -206.211 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2163.636057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.636057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.814378 (E_RNA) where: Base-Base interactions energy: -1479.968 where: short stacking energy: -626.976 Base-Backbone interact. energy: -3.657 local terms energy: -682.189923 where: bonds (distance) C4'-P energy: -116.060 bonds (distance) P-C4' energy: -128.020 flat angles C4'-P-C4' energy: -140.817 flat angles P-C4'-P energy: -95.573 tors. eta vs tors. theta energy: -201.720 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2120.337861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.337861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.379015 (E_RNA) where: Base-Base interactions energy: -1463.602 where: short stacking energy: -609.002 Base-Backbone interact. energy: 1.724 local terms energy: -662.501083 where: bonds (distance) C4'-P energy: -121.950 bonds (distance) P-C4' energy: -122.859 flat angles C4'-P-C4' energy: -127.315 flat angles P-C4'-P energy: -94.831 tors. eta vs tors. theta energy: -195.546 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: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1992.885779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.052743 (E_RNA) where: Base-Base interactions energy: -1372.842 where: short stacking energy: -569.832 Base-Backbone interact. energy: -2.285 local terms energy: -620.924911 where: bonds (distance) C4'-P energy: -101.654 bonds (distance) P-C4' energy: -108.973 flat angles C4'-P-C4' energy: -135.014 flat angles P-C4'-P energy: -92.580 tors. eta vs tors. theta energy: -182.704 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: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1877.722934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.722934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.166447 (E_RNA) where: Base-Base interactions energy: -1293.843 where: short stacking energy: -568.475 Base-Backbone interact. energy: 0.924 local terms energy: -588.247300 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -118.071 flat angles C4'-P-C4' energy: -130.072 flat angles P-C4'-P energy: -70.014 tors. eta vs tors. theta energy: -175.737 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1899.188801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.188801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.463007 (E_RNA) where: Base-Base interactions energy: -1308.880 where: short stacking energy: -559.321 Base-Backbone interact. energy: 1.095 local terms energy: -594.678238 where: bonds (distance) C4'-P energy: -91.001 bonds (distance) P-C4' energy: -109.269 flat angles C4'-P-C4' energy: -132.373 flat angles P-C4'-P energy: -85.097 tors. eta vs tors. theta energy: -176.938 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1788.678596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.678596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.551413 (E_RNA) where: Base-Base interactions energy: -1211.179 where: short stacking energy: -515.184 Base-Backbone interact. energy: -3.024 local terms energy: -577.348170 where: bonds (distance) C4'-P energy: -84.903 bonds (distance) P-C4' energy: -113.903 flat angles C4'-P-C4' energy: -130.872 flat angles P-C4'-P energy: -87.947 tors. eta vs tors. theta energy: -159.723 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1689.916311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.916311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.887793 (E_RNA) where: Base-Base interactions energy: -1163.644 where: short stacking energy: -465.136 Base-Backbone interact. energy: -1.808 local terms energy: -528.436048 where: bonds (distance) C4'-P energy: -107.736 bonds (distance) P-C4' energy: -99.033 flat angles C4'-P-C4' energy: -114.889 flat angles P-C4'-P energy: -62.376 tors. eta vs tors. theta energy: -144.402 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: 301 Temperature: 1.300000 Total energy: -1646.113186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.113186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.897350 (E_RNA) where: Base-Base interactions energy: -1134.475 where: short stacking energy: -461.695 Base-Backbone interact. energy: -2.397 local terms energy: -513.025535 where: bonds (distance) C4'-P energy: -86.099 bonds (distance) P-C4' energy: -90.046 flat angles C4'-P-C4' energy: -124.479 flat angles P-C4'-P energy: -74.116 tors. eta vs tors. theta energy: -138.286 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1555.759185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.759185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.856903 (E_RNA) where: Base-Base interactions energy: -1069.504 where: short stacking energy: -450.254 Base-Backbone interact. energy: -1.505 local terms energy: -488.847937 where: bonds (distance) C4'-P energy: -76.280 bonds (distance) P-C4' energy: -104.084 flat angles C4'-P-C4' energy: -96.540 flat angles P-C4'-P energy: -87.516 tors. eta vs tors. theta energy: -124.428 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: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2259.272061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.272061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.871584 (E_RNA) where: Base-Base interactions energy: -1572.991 where: short stacking energy: -650.339 Base-Backbone interact. energy: 1.480 local terms energy: -691.360598 where: bonds (distance) C4'-P energy: -117.550 bonds (distance) P-C4' energy: -126.225 flat angles C4'-P-C4' energy: -139.753 flat angles P-C4'-P energy: -104.252 tors. eta vs tors. theta energy: -203.582 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2142.120185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.120185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.088466 (E_RNA) where: Base-Base interactions energy: -1487.604 where: short stacking energy: -636.836 Base-Backbone interact. energy: -1.583 local terms energy: -654.901762 where: bonds (distance) C4'-P energy: -120.416 bonds (distance) P-C4' energy: -113.078 flat angles C4'-P-C4' energy: -134.360 flat angles P-C4'-P energy: -86.167 tors. eta vs tors. theta energy: -200.881 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2103.688279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.688279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.994139 (E_RNA) where: Base-Base interactions energy: -1464.394 where: short stacking energy: -634.080 Base-Backbone interact. energy: 0.312 local terms energy: -641.912480 where: bonds (distance) C4'-P energy: -109.564 bonds (distance) P-C4' energy: -111.753 flat angles C4'-P-C4' energy: -134.866 flat angles P-C4'-P energy: -92.342 tors. eta vs tors. theta energy: -193.389 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2008.448044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.448044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.229762 (E_RNA) where: Base-Base interactions energy: -1358.670 where: short stacking energy: -603.544 Base-Backbone interact. energy: -2.124 local terms energy: -650.435400 where: bonds (distance) C4'-P energy: -103.907 bonds (distance) P-C4' energy: -108.666 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -93.113 tors. eta vs tors. theta energy: -201.879 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: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1935.862258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.862258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.151052 (E_RNA) where: Base-Base interactions energy: -1333.717 where: short stacking energy: -555.613 Base-Backbone interact. energy: -1.576 local terms energy: -604.857737 where: bonds (distance) C4'-P energy: -104.317 bonds (distance) P-C4' energy: -107.633 flat angles C4'-P-C4' energy: -136.025 flat angles P-C4'-P energy: -78.771 tors. eta vs tors. theta energy: -178.113 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1823.993940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.993940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.325047 (E_RNA) where: Base-Base interactions energy: -1265.164 where: short stacking energy: -532.554 Base-Backbone interact. energy: -0.152 local terms energy: -561.009208 where: bonds (distance) C4'-P energy: -93.072 bonds (distance) P-C4' energy: -100.806 flat angles C4'-P-C4' energy: -129.266 flat angles P-C4'-P energy: -68.690 tors. eta vs tors. theta energy: -169.175 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: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1757.270718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.270718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.953628 (E_RNA) where: Base-Base interactions energy: -1176.628 where: short stacking energy: -496.841 Base-Backbone interact. energy: 2.192 local terms energy: -586.517570 where: bonds (distance) C4'-P energy: -108.289 bonds (distance) P-C4' energy: -114.972 flat angles C4'-P-C4' energy: -122.124 flat angles P-C4'-P energy: -82.720 tors. eta vs tors. theta energy: -158.412 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1649.977472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.977472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.601534 (E_RNA) where: Base-Base interactions energy: -1156.226 where: short stacking energy: -456.368 Base-Backbone interact. energy: 2.993 local terms energy: -502.369129 where: bonds (distance) C4'-P energy: -97.049 bonds (distance) P-C4' energy: -82.477 flat angles C4'-P-C4' energy: -116.737 flat angles P-C4'-P energy: -72.485 tors. eta vs tors. theta energy: -133.622 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1539.596312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.596312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.717275 (E_RNA) where: Base-Base interactions energy: -1057.194 where: short stacking energy: -435.281 Base-Backbone interact. energy: -1.562 local terms energy: -494.960627 where: bonds (distance) C4'-P energy: -93.547 bonds (distance) P-C4' energy: -103.384 flat angles C4'-P-C4' energy: -111.601 flat angles P-C4'-P energy: -59.067 tors. eta vs tors. theta energy: -127.361 Dist. restrs. and SS energy: 14.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1540.040403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.040403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.220670 (E_RNA) where: Base-Base interactions energy: -1088.940 where: short stacking energy: -450.796 Base-Backbone interact. energy: 3.380 local terms energy: -465.660430 where: bonds (distance) C4'-P energy: -90.540 bonds (distance) P-C4' energy: -81.108 flat angles C4'-P-C4' energy: -97.793 flat angles P-C4'-P energy: -71.314 tors. eta vs tors. theta energy: -124.907 Dist. restrs. and SS energy: 11.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2244.937506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.937506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.155094 (E_RNA) where: Base-Base interactions energy: -1558.273 where: short stacking energy: -639.951 Base-Backbone interact. energy: 0.290 local terms energy: -689.172083 where: bonds (distance) C4'-P energy: -130.786 bonds (distance) P-C4' energy: -118.784 flat angles C4'-P-C4' energy: -135.827 flat angles P-C4'-P energy: -101.252 tors. eta vs tors. theta energy: -202.522 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2174.203107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.203107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.537556 (E_RNA) where: Base-Base interactions energy: -1495.287 where: short stacking energy: -628.312 Base-Backbone interact. energy: 1.241 local terms energy: -681.491460 where: bonds (distance) C4'-P energy: -109.246 bonds (distance) P-C4' energy: -117.598 flat angles C4'-P-C4' energy: -146.139 flat angles P-C4'-P energy: -103.383 tors. eta vs tors. theta energy: -205.125 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2126.874833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.874833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.310326 (E_RNA) where: Base-Base interactions energy: -1479.922 where: short stacking energy: -618.139 Base-Backbone interact. energy: -2.613 local terms energy: -647.775329 where: bonds (distance) C4'-P energy: -119.793 bonds (distance) P-C4' energy: -110.035 flat angles C4'-P-C4' energy: -128.405 flat angles P-C4'-P energy: -85.943 tors. eta vs tors. theta energy: -203.599 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1981.105094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.105094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.841138 (E_RNA) where: Base-Base interactions energy: -1349.508 where: short stacking energy: -553.293 Base-Backbone interact. energy: -1.549 local terms energy: -631.784203 where: bonds (distance) C4'-P energy: -112.255 bonds (distance) P-C4' energy: -127.789 flat angles C4'-P-C4' energy: -132.636 flat angles P-C4'-P energy: -81.045 tors. eta vs tors. theta energy: -178.059 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1971.767011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.767011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.855741 (E_RNA) where: Base-Base interactions energy: -1351.913 where: short stacking energy: -562.239 Base-Backbone interact. energy: -0.077 local terms energy: -623.866022 where: bonds (distance) C4'-P energy: -116.247 bonds (distance) P-C4' energy: -105.603 flat angles C4'-P-C4' energy: -138.307 flat angles P-C4'-P energy: -85.209 tors. eta vs tors. theta energy: -178.501 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1797.927160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.927160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.494459 (E_RNA) where: Base-Base interactions energy: -1261.881 where: short stacking energy: -508.208 Base-Backbone interact. energy: -2.031 local terms energy: -539.581721 where: bonds (distance) C4'-P energy: -84.112 bonds (distance) P-C4' energy: -118.797 flat angles C4'-P-C4' energy: -117.785 flat angles P-C4'-P energy: -70.874 tors. eta vs tors. theta energy: -148.014 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1742.740750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.740750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.078070 (E_RNA) where: Base-Base interactions energy: -1172.354 where: short stacking energy: -497.071 Base-Backbone interact. energy: -0.420 local terms energy: -572.303952 where: bonds (distance) C4'-P energy: -100.652 bonds (distance) P-C4' energy: -113.113 flat angles C4'-P-C4' energy: -130.481 flat angles P-C4'-P energy: -85.718 tors. eta vs tors. theta energy: -142.341 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1725.289432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.289432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.509453 (E_RNA) where: Base-Base interactions energy: -1167.940 where: short stacking energy: -469.908 Base-Backbone interact. energy: 0.055 local terms energy: -562.625070 where: bonds (distance) C4'-P energy: -114.526 bonds (distance) P-C4' energy: -122.919 flat angles C4'-P-C4' energy: -124.685 flat angles P-C4'-P energy: -69.319 tors. eta vs tors. theta energy: -131.176 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1538.473594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.473594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.034614 (E_RNA) where: Base-Base interactions energy: -1046.819 where: short stacking energy: -443.674 Base-Backbone interact. energy: 0.477 local terms energy: -502.693206 where: bonds (distance) C4'-P energy: -98.278 bonds (distance) P-C4' energy: -100.963 flat angles C4'-P-C4' energy: -117.228 flat angles P-C4'-P energy: -67.014 tors. eta vs tors. theta energy: -119.210 Dist. restrs. and SS energy: 10.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1485.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.285590 (E_RNA) where: Base-Base interactions energy: -1032.659 where: short stacking energy: -407.136 Base-Backbone interact. energy: 0.425 local terms energy: -461.051388 where: bonds (distance) C4'-P energy: -82.843 bonds (distance) P-C4' energy: -108.157 flat angles C4'-P-C4' energy: -103.809 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -117.377 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2249.493754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.493754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.073298 (E_RNA) where: Base-Base interactions energy: -1547.032 where: short stacking energy: -659.185 Base-Backbone interact. energy: -3.513 local terms energy: -702.528684 where: bonds (distance) C4'-P energy: -112.490 bonds (distance) P-C4' energy: -129.189 flat angles C4'-P-C4' energy: -141.440 flat angles P-C4'-P energy: -100.601 tors. eta vs tors. theta energy: -218.810 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: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2166.046721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.046721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.193316 (E_RNA) where: Base-Base interactions energy: -1471.895 where: short stacking energy: -614.461 Base-Backbone interact. energy: -1.166 local terms energy: -695.132277 where: bonds (distance) C4'-P energy: -112.670 bonds (distance) P-C4' energy: -125.296 flat angles C4'-P-C4' energy: -152.211 flat angles P-C4'-P energy: -101.395 tors. eta vs tors. theta energy: -203.560 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2115.489842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.489842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.056358 (E_RNA) where: Base-Base interactions energy: -1454.564 where: short stacking energy: -632.256 Base-Backbone interact. energy: -1.643 local terms energy: -661.849680 where: bonds (distance) C4'-P energy: -114.713 bonds (distance) P-C4' energy: -110.865 flat angles C4'-P-C4' energy: -141.991 flat angles P-C4'-P energy: -89.910 tors. eta vs tors. theta energy: -204.371 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: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2041.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.688944 (E_RNA) where: Base-Base interactions energy: -1439.636 where: short stacking energy: -597.770 Base-Backbone interact. energy: -0.065 local terms energy: -603.988022 where: bonds (distance) C4'-P energy: -112.239 bonds (distance) P-C4' energy: -90.694 flat angles C4'-P-C4' energy: -130.304 flat angles P-C4'-P energy: -83.757 tors. eta vs tors. theta energy: -186.995 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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1920.897733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.897733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.583598 (E_RNA) where: Base-Base interactions energy: -1333.151 where: short stacking energy: -551.619 Base-Backbone interact. energy: -0.471 local terms energy: -590.960795 where: bonds (distance) C4'-P energy: -122.209 bonds (distance) P-C4' energy: -100.672 flat angles C4'-P-C4' energy: -129.402 flat angles P-C4'-P energy: -73.721 tors. eta vs tors. theta energy: -164.957 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1813.702551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.702551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.706374 (E_RNA) where: Base-Base interactions energy: -1232.289 where: short stacking energy: -515.086 Base-Backbone interact. energy: -3.083 local terms energy: -583.334484 where: bonds (distance) C4'-P energy: -110.466 bonds (distance) P-C4' energy: -122.284 flat angles C4'-P-C4' energy: -121.088 flat angles P-C4'-P energy: -79.998 tors. eta vs tors. theta energy: -149.498 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1774.099462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.099462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.397130 (E_RNA) where: Base-Base interactions energy: -1218.555 where: short stacking energy: -499.713 Base-Backbone interact. energy: 2.644 local terms energy: -561.485830 where: bonds (distance) C4'-P energy: -104.122 bonds (distance) P-C4' energy: -110.009 flat angles C4'-P-C4' energy: -103.089 flat angles P-C4'-P energy: -86.230 tors. eta vs tors. theta energy: -158.036 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: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1651.403404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.403404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.953888 (E_RNA) where: Base-Base interactions energy: -1089.460 where: short stacking energy: -472.510 Base-Backbone interact. energy: -1.338 local terms energy: -564.155340 where: bonds (distance) C4'-P energy: -103.229 bonds (distance) P-C4' energy: -105.862 flat angles C4'-P-C4' energy: -130.534 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -149.829 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1573.853096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.853096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.457606 (E_RNA) where: Base-Base interactions energy: -1085.140 where: short stacking energy: -444.778 Base-Backbone interact. energy: 1.652 local terms energy: -493.969515 where: bonds (distance) C4'-P energy: -94.128 bonds (distance) P-C4' energy: -103.479 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -130.458 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: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1588.402360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.402360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.493499 (E_RNA) where: Base-Base interactions energy: -1069.121 where: short stacking energy: -445.683 Base-Backbone interact. energy: 4.311 local terms energy: -527.683960 where: bonds (distance) C4'-P energy: -100.575 bonds (distance) P-C4' energy: -107.866 flat angles C4'-P-C4' energy: -105.974 flat angles P-C4'-P energy: -76.798 tors. eta vs tors. theta energy: -136.471 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2267.782933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.782933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.495035 (E_RNA) where: Base-Base interactions energy: -1554.638 where: short stacking energy: -662.204 Base-Backbone interact. energy: -1.353 local terms energy: -713.504417 where: bonds (distance) C4'-P energy: -125.526 bonds (distance) P-C4' energy: -124.139 flat angles C4'-P-C4' energy: -154.759 flat angles P-C4'-P energy: -97.611 tors. eta vs tors. theta energy: -211.469 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2173.901553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.901553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.727383 (E_RNA) where: Base-Base interactions energy: -1482.634 where: short stacking energy: -622.035 Base-Backbone interact. energy: -2.392 local terms energy: -691.701052 where: bonds (distance) C4'-P energy: -126.781 bonds (distance) P-C4' energy: -123.188 flat angles C4'-P-C4' energy: -130.838 flat angles P-C4'-P energy: -105.934 tors. eta vs tors. theta energy: -204.959 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2107.330425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.330425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.819999 (E_RNA) where: Base-Base interactions energy: -1453.318 where: short stacking energy: -588.871 Base-Backbone interact. energy: -3.889 local terms energy: -652.613593 where: bonds (distance) C4'-P energy: -124.557 bonds (distance) P-C4' energy: -110.218 flat angles C4'-P-C4' energy: -132.875 flat angles P-C4'-P energy: -88.050 tors. eta vs tors. theta energy: -196.913 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2025.441261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.441261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.163034 (E_RNA) where: Base-Base interactions energy: -1381.263 where: short stacking energy: -582.403 Base-Backbone interact. energy: -1.107 local terms energy: -645.792776 where: bonds (distance) C4'-P energy: -109.389 bonds (distance) P-C4' energy: -117.162 flat angles C4'-P-C4' energy: -135.803 flat angles P-C4'-P energy: -92.756 tors. eta vs tors. theta energy: -190.683 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: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1908.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.783669 (E_RNA) where: Base-Base interactions energy: -1304.936 where: short stacking energy: -541.238 Base-Backbone interact. energy: 3.163 local terms energy: -610.011455 where: bonds (distance) C4'-P energy: -114.546 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -125.397 flat angles P-C4'-P energy: -98.534 tors. eta vs tors. theta energy: -157.461 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: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1839.173084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.173084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.997358 (E_RNA) where: Base-Base interactions energy: -1262.357 where: short stacking energy: -509.249 Base-Backbone interact. energy: 1.170 local terms energy: -580.809846 where: bonds (distance) C4'-P energy: -102.187 bonds (distance) P-C4' energy: -79.504 flat angles C4'-P-C4' energy: -131.548 flat angles P-C4'-P energy: -89.616 tors. eta vs tors. theta energy: -177.955 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: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1805.514924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.514924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.888032 (E_RNA) where: Base-Base interactions energy: -1238.201 where: short stacking energy: -511.047 Base-Backbone interact. energy: -3.786 local terms energy: -566.901591 where: bonds (distance) C4'-P energy: -112.353 bonds (distance) P-C4' energy: -95.221 flat angles C4'-P-C4' energy: -129.738 flat angles P-C4'-P energy: -75.689 tors. eta vs tors. theta energy: -153.902 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1652.632103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.632103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.140451 (E_RNA) where: Base-Base interactions energy: -1122.296 where: short stacking energy: -474.927 Base-Backbone interact. energy: -1.639 local terms energy: -533.205219 where: bonds (distance) C4'-P energy: -106.918 bonds (distance) P-C4' energy: -111.087 flat angles C4'-P-C4' energy: -117.450 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -132.821 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1602.620324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.620324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.156122 (E_RNA) where: Base-Base interactions energy: -1103.542 where: short stacking energy: -449.911 Base-Backbone interact. energy: -2.788 local terms energy: -501.826179 where: bonds (distance) C4'-P energy: -88.811 bonds (distance) P-C4' energy: -108.550 flat angles C4'-P-C4' energy: -103.343 flat angles P-C4'-P energy: -69.121 tors. eta vs tors. theta energy: -132.001 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1570.649351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.649351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.843772 (E_RNA) where: Base-Base interactions energy: -1100.953 where: short stacking energy: -459.549 Base-Backbone interact. energy: 1.743 local terms energy: -478.633535 where: bonds (distance) C4'-P energy: -87.668 bonds (distance) P-C4' energy: -75.225 flat angles C4'-P-C4' energy: -105.020 flat angles P-C4'-P energy: -81.064 tors. eta vs tors. theta energy: -129.656 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2275.727213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.727213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.754966 (E_RNA) where: Base-Base interactions energy: -1564.398 where: short stacking energy: -676.577 Base-Backbone interact. energy: -3.394 local terms energy: -710.963012 where: bonds (distance) C4'-P energy: -130.942 bonds (distance) P-C4' energy: -129.450 flat angles C4'-P-C4' energy: -141.729 flat angles P-C4'-P energy: -96.953 tors. eta vs tors. theta energy: -211.889 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2181.145102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.145102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.259915 (E_RNA) where: Base-Base interactions energy: -1510.811 where: short stacking energy: -637.417 Base-Backbone interact. energy: -1.007 local terms energy: -672.441567 where: bonds (distance) C4'-P energy: -116.791 bonds (distance) P-C4' energy: -114.790 flat angles C4'-P-C4' energy: -141.311 flat angles P-C4'-P energy: -91.166 tors. eta vs tors. theta energy: -208.385 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: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2126.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.525708 (E_RNA) where: Base-Base interactions energy: -1474.572 where: short stacking energy: -603.540 Base-Backbone interact. energy: -3.482 local terms energy: -650.471606 where: bonds (distance) C4'-P energy: -110.620 bonds (distance) P-C4' energy: -119.412 flat angles C4'-P-C4' energy: -135.796 flat angles P-C4'-P energy: -88.670 tors. eta vs tors. theta energy: -195.973 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1993.537857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.537857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.989792 (E_RNA) where: Base-Base interactions energy: -1380.943 where: short stacking energy: -563.425 Base-Backbone interact. energy: -3.397 local terms energy: -610.649397 where: bonds (distance) C4'-P energy: -108.776 bonds (distance) P-C4' energy: -109.912 flat angles C4'-P-C4' energy: -136.950 flat angles P-C4'-P energy: -87.203 tors. eta vs tors. theta energy: -167.808 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1949.979179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.979179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.882191 (E_RNA) where: Base-Base interactions energy: -1345.266 where: short stacking energy: -560.834 Base-Backbone interact. energy: -2.397 local terms energy: -604.219496 where: bonds (distance) C4'-P energy: -106.827 bonds (distance) P-C4' energy: -110.868 flat angles C4'-P-C4' energy: -120.511 flat angles P-C4'-P energy: -85.029 tors. eta vs tors. theta energy: -180.985 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1837.660181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.660181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.193287 (E_RNA) where: Base-Base interactions energy: -1269.626 where: short stacking energy: -518.023 Base-Backbone interact. energy: -0.687 local terms energy: -569.880485 where: bonds (distance) C4'-P energy: -105.828 bonds (distance) P-C4' energy: -103.683 flat angles C4'-P-C4' energy: -125.145 flat angles P-C4'-P energy: -77.062 tors. eta vs tors. theta energy: -158.163 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1782.526994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.526994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.838382 (E_RNA) where: Base-Base interactions energy: -1216.023 where: short stacking energy: -517.143 Base-Backbone interact. energy: -2.112 local terms energy: -568.703312 where: bonds (distance) C4'-P energy: -107.927 bonds (distance) P-C4' energy: -109.585 flat angles C4'-P-C4' energy: -124.809 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -144.915 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1681.343699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.343699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.766326 (E_RNA) where: Base-Base interactions energy: -1155.449 where: short stacking energy: -459.189 Base-Backbone interact. energy: -0.864 local terms energy: -530.452717 where: bonds (distance) C4'-P energy: -101.834 bonds (distance) P-C4' energy: -95.410 flat angles C4'-P-C4' energy: -106.402 flat angles P-C4'-P energy: -82.502 tors. eta vs tors. theta energy: -144.304 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1572.292891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.292891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.863865 (E_RNA) where: Base-Base interactions energy: -1097.099 where: short stacking energy: -443.068 Base-Backbone interact. energy: -2.503 local terms energy: -476.262104 where: bonds (distance) C4'-P energy: -72.983 bonds (distance) P-C4' energy: -95.771 flat angles C4'-P-C4' energy: -109.487 flat angles P-C4'-P energy: -63.623 tors. eta vs tors. theta energy: -134.398 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1540.113638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.113638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.305654 (E_RNA) where: Base-Base interactions energy: -1065.875 where: short stacking energy: -424.199 Base-Backbone interact. energy: 2.368 local terms energy: -480.798697 where: bonds (distance) C4'-P energy: -74.903 bonds (distance) P-C4' energy: -93.739 flat angles C4'-P-C4' energy: -112.014 flat angles P-C4'-P energy: -75.638 tors. eta vs tors. theta energy: -124.505 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2266.929881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.929881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.176499 (E_RNA) where: Base-Base interactions energy: -1562.602 where: short stacking energy: -646.204 Base-Backbone interact. energy: -2.211 local terms energy: -704.363480 where: bonds (distance) C4'-P energy: -121.083 bonds (distance) P-C4' energy: -126.148 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -103.494 tors. eta vs tors. theta energy: -199.880 Dist. restrs. and SS energy: 2.247 (S_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: 307 Temperature: 0.950000 Total energy: -2192.593366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.593366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.213930 (E_RNA) where: Base-Base interactions energy: -1500.502 where: short stacking energy: -641.980 Base-Backbone interact. energy: -0.253 local terms energy: -695.458686 where: bonds (distance) C4'-P energy: -122.221 bonds (distance) P-C4' energy: -120.369 flat angles C4'-P-C4' energy: -152.467 flat angles P-C4'-P energy: -94.774 tors. eta vs tors. theta energy: -205.628 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2130.248927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.248927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.403013 (E_RNA) where: Base-Base interactions energy: -1470.050 where: short stacking energy: -598.224 Base-Backbone interact. energy: 0.623 local terms energy: -662.976067 where: bonds (distance) C4'-P energy: -118.038 bonds (distance) P-C4' energy: -119.622 flat angles C4'-P-C4' energy: -139.637 flat angles P-C4'-P energy: -95.956 tors. eta vs tors. theta energy: -189.723 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2032.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.799840 (E_RNA) where: Base-Base interactions energy: -1391.293 where: short stacking energy: -595.425 Base-Backbone interact. energy: -1.285 local terms energy: -642.221827 where: bonds (distance) C4'-P energy: -109.305 bonds (distance) P-C4' energy: -125.629 flat angles C4'-P-C4' energy: -127.955 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -189.836 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1900.889250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.889250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.037965 (E_RNA) where: Base-Base interactions energy: -1311.465 where: short stacking energy: -537.186 Base-Backbone interact. energy: 0.727 local terms energy: -594.300066 where: bonds (distance) C4'-P energy: -96.319 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -126.365 flat angles P-C4'-P energy: -88.581 tors. eta vs tors. theta energy: -161.190 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: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1811.662741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.662741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.263301 (E_RNA) where: Base-Base interactions energy: -1249.457 where: short stacking energy: -505.834 Base-Backbone interact. energy: -1.633 local terms energy: -564.173911 where: bonds (distance) C4'-P energy: -102.167 bonds (distance) P-C4' energy: -119.538 flat angles C4'-P-C4' energy: -123.996 flat angles P-C4'-P energy: -68.989 tors. eta vs tors. theta energy: -149.484 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1747.789795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.789795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.756911 (E_RNA) where: Base-Base interactions energy: -1195.090 where: short stacking energy: -495.009 Base-Backbone interact. energy: -3.328 local terms energy: -551.338925 where: bonds (distance) C4'-P energy: -93.734 bonds (distance) P-C4' energy: -108.350 flat angles C4'-P-C4' energy: -126.525 flat angles P-C4'-P energy: -82.441 tors. eta vs tors. theta energy: -140.289 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1696.208611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.208611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.892504 (E_RNA) where: Base-Base interactions energy: -1170.719 where: short stacking energy: -486.755 Base-Backbone interact. energy: -2.234 local terms energy: -526.939603 where: bonds (distance) C4'-P energy: -94.352 bonds (distance) P-C4' energy: -103.242 flat angles C4'-P-C4' energy: -111.299 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -153.488 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: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1557.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.820783 (E_RNA) where: Base-Base interactions energy: -1053.629 where: short stacking energy: -453.196 Base-Backbone interact. energy: -3.051 local terms energy: -506.140995 where: bonds (distance) C4'-P energy: -101.170 bonds (distance) P-C4' energy: -98.564 flat angles C4'-P-C4' energy: -118.375 flat angles P-C4'-P energy: -61.955 tors. eta vs tors. theta energy: -126.077 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1531.362340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.362340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.276486 (E_RNA) where: Base-Base interactions energy: -1054.416 where: short stacking energy: -434.094 Base-Backbone interact. energy: -0.744 local terms energy: -481.116781 where: bonds (distance) C4'-P energy: -84.334 bonds (distance) P-C4' energy: -97.871 flat angles C4'-P-C4' energy: -100.241 flat angles P-C4'-P energy: -68.724 tors. eta vs tors. theta energy: -129.947 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2275.613985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.613985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.251873 (E_RNA) where: Base-Base interactions energy: -1575.011 where: short stacking energy: -655.386 Base-Backbone interact. energy: -1.349 local terms energy: -701.892369 where: bonds (distance) C4'-P energy: -130.893 bonds (distance) P-C4' energy: -131.005 flat angles C4'-P-C4' energy: -135.853 flat angles P-C4'-P energy: -101.498 tors. eta vs tors. theta energy: -202.644 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2203.793154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.793154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.931229 (E_RNA) where: Base-Base interactions energy: -1512.894 where: short stacking energy: -638.665 Base-Backbone interact. energy: -5.001 local terms energy: -689.036210 where: bonds (distance) C4'-P energy: -133.502 bonds (distance) P-C4' energy: -117.256 flat angles C4'-P-C4' energy: -132.597 flat angles P-C4'-P energy: -93.612 tors. eta vs tors. theta energy: -212.068 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2129.964439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.964439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.697413 (E_RNA) where: Base-Base interactions energy: -1467.243 where: short stacking energy: -611.881 Base-Backbone interact. energy: -2.576 local terms energy: -661.878512 where: bonds (distance) C4'-P energy: -112.184 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -138.948 flat angles P-C4'-P energy: -95.013 tors. eta vs tors. theta energy: -190.688 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2033.540880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.540880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.454527 (E_RNA) where: Base-Base interactions energy: -1388.158 where: short stacking energy: -563.078 Base-Backbone interact. energy: -2.601 local terms energy: -645.695521 where: bonds (distance) C4'-P energy: -111.776 bonds (distance) P-C4' energy: -119.727 flat angles C4'-P-C4' energy: -140.087 flat angles P-C4'-P energy: -82.753 tors. eta vs tors. theta energy: -191.352 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1935.176995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.176995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.614515 (E_RNA) where: Base-Base interactions energy: -1336.794 where: short stacking energy: -549.752 Base-Backbone interact. energy: -0.715 local terms energy: -600.104766 where: bonds (distance) C4'-P energy: -109.810 bonds (distance) P-C4' energy: -100.674 flat angles C4'-P-C4' energy: -118.590 flat angles P-C4'-P energy: -83.853 tors. eta vs tors. theta energy: -187.178 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1824.053023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.053023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.452173 (E_RNA) where: Base-Base interactions energy: -1217.453 where: short stacking energy: -498.477 Base-Backbone interact. energy: -2.580 local terms energy: -606.418700 where: bonds (distance) C4'-P energy: -120.115 bonds (distance) P-C4' energy: -116.444 flat angles C4'-P-C4' energy: -134.142 flat angles P-C4'-P energy: -79.010 tors. eta vs tors. theta energy: -156.708 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1761.754565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.754565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.506855 (E_RNA) where: Base-Base interactions energy: -1186.931 where: short stacking energy: -496.845 Base-Backbone interact. energy: 2.373 local terms energy: -578.948032 where: bonds (distance) C4'-P energy: -120.321 bonds (distance) P-C4' energy: -103.898 flat angles C4'-P-C4' energy: -127.719 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -151.454 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1679.495236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.495236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.192077 (E_RNA) where: Base-Base interactions energy: -1166.028 where: short stacking energy: -476.567 Base-Backbone interact. energy: -2.709 local terms energy: -513.454952 where: bonds (distance) C4'-P energy: -95.238 bonds (distance) P-C4' energy: -98.345 flat angles C4'-P-C4' energy: -115.683 flat angles P-C4'-P energy: -66.260 tors. eta vs tors. theta energy: -137.928 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: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1604.947346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.947346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.044767 (E_RNA) where: Base-Base interactions energy: -1098.155 where: short stacking energy: -466.008 Base-Backbone interact. energy: -0.427 local terms energy: -511.463164 where: bonds (distance) C4'-P energy: -74.428 bonds (distance) P-C4' energy: -119.696 flat angles C4'-P-C4' energy: -112.124 flat angles P-C4'-P energy: -66.360 tors. eta vs tors. theta energy: -138.856 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1518.359151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.359151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.345712 (E_RNA) where: Base-Base interactions energy: -1023.640 where: short stacking energy: -425.236 Base-Backbone interact. energy: -1.825 local terms energy: -498.881407 where: bonds (distance) C4'-P energy: -105.865 bonds (distance) P-C4' energy: -91.548 flat angles C4'-P-C4' energy: -115.442 flat angles P-C4'-P energy: -65.967 tors. eta vs tors. theta energy: -120.060 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: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2285.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.246172 (E_RNA) where: Base-Base interactions energy: -1580.842 where: short stacking energy: -646.990 Base-Backbone interact. energy: -1.462 local terms energy: -706.942463 where: bonds (distance) C4'-P energy: -117.391 bonds (distance) P-C4' energy: -132.307 flat angles C4'-P-C4' energy: -141.306 flat angles P-C4'-P energy: -101.223 tors. eta vs tors. theta energy: -214.716 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2188.240317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.240317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.617894 (E_RNA) where: Base-Base interactions energy: -1526.243 where: short stacking energy: -642.171 Base-Backbone interact. energy: 3.264 local terms energy: -667.638545 where: bonds (distance) C4'-P energy: -121.488 bonds (distance) P-C4' energy: -111.146 flat angles C4'-P-C4' energy: -143.155 flat angles P-C4'-P energy: -89.883 tors. eta vs tors. theta energy: -201.967 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2148.692966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.692966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.050378 (E_RNA) where: Base-Base interactions energy: -1494.975 where: short stacking energy: -613.480 Base-Backbone interact. energy: -4.252 local terms energy: -651.823626 where: bonds (distance) C4'-P energy: -112.446 bonds (distance) P-C4' energy: -122.972 flat angles C4'-P-C4' energy: -136.048 flat angles P-C4'-P energy: -84.007 tors. eta vs tors. theta energy: -196.350 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2022.939113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.939113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.847409 (E_RNA) where: Base-Base interactions energy: -1384.344 where: short stacking energy: -603.708 Base-Backbone interact. energy: -0.243 local terms energy: -641.260935 where: bonds (distance) C4'-P energy: -116.643 bonds (distance) P-C4' energy: -109.623 flat angles C4'-P-C4' energy: -132.545 flat angles P-C4'-P energy: -92.396 tors. eta vs tors. theta energy: -190.054 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: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1951.000272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.000272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.718734 (E_RNA) where: Base-Base interactions energy: -1373.300 where: short stacking energy: -537.668 Base-Backbone interact. energy: -1.284 local terms energy: -579.134975 where: bonds (distance) C4'-P energy: -105.603 bonds (distance) P-C4' energy: -104.731 flat angles C4'-P-C4' energy: -128.883 flat angles P-C4'-P energy: -82.071 tors. eta vs tors. theta energy: -157.846 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: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1808.440974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.440974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.980378 (E_RNA) where: Base-Base interactions energy: -1234.862 where: short stacking energy: -498.414 Base-Backbone interact. energy: 0.177 local terms energy: -577.295368 where: bonds (distance) C4'-P energy: -120.423 bonds (distance) P-C4' energy: -112.361 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -74.528 tors. eta vs tors. theta energy: -147.174 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: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1797.989492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.989492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.861751 (E_RNA) where: Base-Base interactions energy: -1248.570 where: short stacking energy: -508.932 Base-Backbone interact. energy: -3.696 local terms energy: -549.596505 where: bonds (distance) C4'-P energy: -82.239 bonds (distance) P-C4' energy: -107.770 flat angles C4'-P-C4' energy: -124.095 flat angles P-C4'-P energy: -80.791 tors. eta vs tors. theta energy: -154.701 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1676.877519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.877519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.703855 (E_RNA) where: Base-Base interactions energy: -1146.033 where: short stacking energy: -463.149 Base-Backbone interact. energy: -3.226 local terms energy: -532.444905 where: bonds (distance) C4'-P energy: -84.864 bonds (distance) P-C4' energy: -110.274 flat angles C4'-P-C4' energy: -116.253 flat angles P-C4'-P energy: -71.076 tors. eta vs tors. theta energy: -149.978 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1580.412541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.412541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.107313 (E_RNA) where: Base-Base interactions energy: -1078.629 where: short stacking energy: -452.524 Base-Backbone interact. energy: 1.542 local terms energy: -506.020525 where: bonds (distance) C4'-P energy: -87.063 bonds (distance) P-C4' energy: -86.573 flat angles C4'-P-C4' energy: -117.578 flat angles P-C4'-P energy: -85.136 tors. eta vs tors. theta energy: -129.671 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: 309 Temperature: 1.350000 Total energy: -1505.127152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.127152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.401724 (E_RNA) where: Base-Base interactions energy: -1039.626 where: short stacking energy: -431.637 Base-Backbone interact. energy: -0.025 local terms energy: -470.750754 where: bonds (distance) C4'-P energy: -95.220 bonds (distance) P-C4' energy: -102.077 flat angles C4'-P-C4' energy: -99.311 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -117.704 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: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2290.280775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.280775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.775994 (E_RNA) where: Base-Base interactions energy: -1587.429 where: short stacking energy: -671.060 Base-Backbone interact. energy: -1.354 local terms energy: -702.992713 where: bonds (distance) C4'-P energy: -119.922 bonds (distance) P-C4' energy: -122.612 flat angles C4'-P-C4' energy: -139.668 flat angles P-C4'-P energy: -110.538 tors. eta vs tors. theta energy: -210.252 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2207.536735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.536735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.102268 (E_RNA) where: Base-Base interactions energy: -1500.167 where: short stacking energy: -630.452 Base-Backbone interact. energy: -5.450 local terms energy: -704.485648 where: bonds (distance) C4'-P energy: -122.203 bonds (distance) P-C4' energy: -123.001 flat angles C4'-P-C4' energy: -141.965 flat angles P-C4'-P energy: -101.428 tors. eta vs tors. theta energy: -215.889 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: 3, replica: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2125.970366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.970366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.742055 (E_RNA) where: Base-Base interactions energy: -1453.906 where: short stacking energy: -609.070 Base-Backbone interact. energy: -1.973 local terms energy: -672.863084 where: bonds (distance) C4'-P energy: -131.975 bonds (distance) P-C4' energy: -106.489 flat angles C4'-P-C4' energy: -141.634 flat angles P-C4'-P energy: -98.790 tors. eta vs tors. theta energy: -193.975 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: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2007.281119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.281119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.724169 (E_RNA) where: Base-Base interactions energy: -1398.299 where: short stacking energy: -596.860 Base-Backbone interact. energy: -1.622 local terms energy: -611.803004 where: bonds (distance) C4'-P energy: -101.330 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -123.526 flat angles P-C4'-P energy: -82.395 tors. eta vs tors. theta energy: -186.929 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1983.084075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.084075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.911597 (E_RNA) where: Base-Base interactions energy: -1397.088 where: short stacking energy: -570.738 Base-Backbone interact. energy: -1.281 local terms energy: -590.542128 where: bonds (distance) C4'-P energy: -92.552 bonds (distance) P-C4' energy: -120.862 flat angles C4'-P-C4' energy: -118.280 flat angles P-C4'-P energy: -78.389 tors. eta vs tors. theta energy: -180.459 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1836.469536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.469536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.953401 (E_RNA) where: Base-Base interactions energy: -1267.010 where: short stacking energy: -527.742 Base-Backbone interact. energy: -1.384 local terms energy: -573.559465 where: bonds (distance) C4'-P energy: -105.819 bonds (distance) P-C4' energy: -112.898 flat angles C4'-P-C4' energy: -120.634 flat angles P-C4'-P energy: -80.167 tors. eta vs tors. theta energy: -154.041 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1801.363816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.363816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.531260 (E_RNA) where: Base-Base interactions energy: -1249.678 where: short stacking energy: -510.502 Base-Backbone interact. energy: -0.923 local terms energy: -551.930197 where: bonds (distance) C4'-P energy: -113.700 bonds (distance) P-C4' energy: -90.519 flat angles C4'-P-C4' energy: -130.901 flat angles P-C4'-P energy: -69.407 tors. eta vs tors. theta energy: -147.403 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1648.394191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.394191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.363232 (E_RNA) where: Base-Base interactions energy: -1111.910 where: short stacking energy: -465.475 Base-Backbone interact. energy: 3.982 local terms energy: -546.435377 where: bonds (distance) C4'-P energy: -102.425 bonds (distance) P-C4' energy: -114.868 flat angles C4'-P-C4' energy: -113.946 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -135.844 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1572.978820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.978820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.887735 (E_RNA) where: Base-Base interactions energy: -1090.176 where: short stacking energy: -456.533 Base-Backbone interact. energy: -4.371 local terms energy: -480.341176 where: bonds (distance) C4'-P energy: -99.416 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -117.451 flat angles P-C4'-P energy: -56.819 tors. eta vs tors. theta energy: -120.252 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: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1555.645628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.645628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.240813 (E_RNA) where: Base-Base interactions energy: -1058.554 where: short stacking energy: -427.614 Base-Backbone interact. energy: -1.906 local terms energy: -497.781735 where: bonds (distance) C4'-P energy: -92.020 bonds (distance) P-C4' energy: -109.849 flat angles C4'-P-C4' energy: -98.399 flat angles P-C4'-P energy: -62.419 tors. eta vs tors. theta energy: -135.094 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2297.596812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.596812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.179570 (E_RNA) where: Base-Base interactions energy: -1592.456 where: short stacking energy: -689.919 Base-Backbone interact. energy: -2.257 local terms energy: -704.466257 where: bonds (distance) C4'-P energy: -132.354 bonds (distance) P-C4' energy: -128.263 flat angles C4'-P-C4' energy: -150.589 flat angles P-C4'-P energy: -84.520 tors. eta vs tors. theta energy: -208.739 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2183.860213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.860213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.423180 (E_RNA) where: Base-Base interactions energy: -1520.274 where: short stacking energy: -624.764 Base-Backbone interact. energy: 0.798 local terms energy: -672.946991 where: bonds (distance) C4'-P energy: -109.635 bonds (distance) P-C4' energy: -124.112 flat angles C4'-P-C4' energy: -140.297 flat angles P-C4'-P energy: -87.334 tors. eta vs tors. theta energy: -211.569 Dist. restrs. and SS energy: 8.563 (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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2086.490484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.490484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.185170 (E_RNA) where: Base-Base interactions energy: -1459.639 where: short stacking energy: -606.810 Base-Backbone interact. energy: -3.458 local terms energy: -625.087721 where: bonds (distance) C4'-P energy: -107.086 bonds (distance) P-C4' energy: -99.591 flat angles C4'-P-C4' energy: -137.949 flat angles P-C4'-P energy: -98.970 tors. eta vs tors. theta energy: -181.492 Dist. restrs. and SS energy: 1.695 (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: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2023.963348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.963348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.709687 (E_RNA) where: Base-Base interactions energy: -1397.627 where: short stacking energy: -575.166 Base-Backbone interact. energy: -2.159 local terms energy: -626.923421 where: bonds (distance) C4'-P energy: -99.053 bonds (distance) P-C4' energy: -121.023 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -101.496 tors. eta vs tors. theta energy: -184.245 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1951.267308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.267308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.781049 (E_RNA) where: Base-Base interactions energy: -1367.173 where: short stacking energy: -557.892 Base-Backbone interact. energy: -1.279 local terms energy: -585.329186 where: bonds (distance) C4'-P energy: -98.985 bonds (distance) P-C4' energy: -109.770 flat angles C4'-P-C4' energy: -127.734 flat angles P-C4'-P energy: -87.582 tors. eta vs tors. theta energy: -161.259 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1851.691390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.691390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.994395 (E_RNA) where: Base-Base interactions energy: -1263.537 where: short stacking energy: -529.824 Base-Backbone interact. energy: -2.939 local terms energy: -588.518326 where: bonds (distance) C4'-P energy: -101.518 bonds (distance) P-C4' energy: -103.937 flat angles C4'-P-C4' energy: -130.600 flat angles P-C4'-P energy: -84.134 tors. eta vs tors. theta energy: -168.329 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1769.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.489702 (E_RNA) where: Base-Base interactions energy: -1227.923 where: short stacking energy: -496.577 Base-Backbone interact. energy: 2.255 local terms energy: -545.820991 where: bonds (distance) C4'-P energy: -94.372 bonds (distance) P-C4' energy: -109.682 flat angles C4'-P-C4' energy: -124.428 flat angles P-C4'-P energy: -68.831 tors. eta vs tors. theta energy: -148.507 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: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1670.680709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.680709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.833892 (E_RNA) where: Base-Base interactions energy: -1152.049 where: short stacking energy: -475.287 Base-Backbone interact. energy: -0.881 local terms energy: -522.904442 where: bonds (distance) C4'-P energy: -106.621 bonds (distance) P-C4' energy: -96.629 flat angles C4'-P-C4' energy: -109.461 flat angles P-C4'-P energy: -75.520 tors. eta vs tors. theta energy: -134.674 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1613.296528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.296528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.783035 (E_RNA) where: Base-Base interactions energy: -1114.851 where: short stacking energy: -453.759 Base-Backbone interact. energy: -2.121 local terms energy: -499.811606 where: bonds (distance) C4'-P energy: -94.077 bonds (distance) P-C4' energy: -93.392 flat angles C4'-P-C4' energy: -108.654 flat angles P-C4'-P energy: -67.838 tors. eta vs tors. theta energy: -135.851 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1577.574893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.574893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.618663 (E_RNA) where: Base-Base interactions energy: -1092.673 where: short stacking energy: -439.358 Base-Backbone interact. energy: -2.473 local terms energy: -486.472500 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -98.013 flat angles C4'-P-C4' energy: -120.845 flat angles P-C4'-P energy: -70.382 tors. eta vs tors. theta energy: -131.258 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2312.607376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.607376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.008308 (E_RNA) where: Base-Base interactions energy: -1600.775 where: short stacking energy: -678.805 Base-Backbone interact. energy: 0.985 local terms energy: -715.218155 where: bonds (distance) C4'-P energy: -124.510 bonds (distance) P-C4' energy: -126.259 flat angles C4'-P-C4' energy: -153.758 flat angles P-C4'-P energy: -102.546 tors. eta vs tors. theta energy: -208.145 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2199.511206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.511206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.676663 (E_RNA) where: Base-Base interactions energy: -1528.338 where: short stacking energy: -644.700 Base-Backbone interact. energy: -1.859 local terms energy: -675.478965 where: bonds (distance) C4'-P energy: -118.842 bonds (distance) P-C4' energy: -106.776 flat angles C4'-P-C4' energy: -140.477 flat angles P-C4'-P energy: -95.871 tors. eta vs tors. theta energy: -213.513 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2112.249479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.249479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.460599 (E_RNA) where: Base-Base interactions energy: -1470.516 where: short stacking energy: -601.941 Base-Backbone interact. energy: -2.910 local terms energy: -641.034817 where: bonds (distance) C4'-P energy: -104.520 bonds (distance) P-C4' energy: -122.737 flat angles C4'-P-C4' energy: -141.382 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -186.151 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2052.651072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.651072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.183860 (E_RNA) where: Base-Base interactions energy: -1422.794 where: short stacking energy: -574.281 Base-Backbone interact. energy: -1.981 local terms energy: -630.409108 where: bonds (distance) C4'-P energy: -108.722 bonds (distance) P-C4' energy: -112.388 flat angles C4'-P-C4' energy: -125.463 flat angles P-C4'-P energy: -91.076 tors. eta vs tors. theta energy: -192.760 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1939.760798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.760798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.483541 (E_RNA) where: Base-Base interactions energy: -1330.248 where: short stacking energy: -531.202 Base-Backbone interact. energy: -5.258 local terms energy: -606.977311 where: bonds (distance) C4'-P energy: -125.591 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -134.287 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -161.309 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1852.337785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.337785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.771720 (E_RNA) where: Base-Base interactions energy: -1286.364 where: short stacking energy: -526.772 Base-Backbone interact. energy: -2.128 local terms energy: -567.279723 where: bonds (distance) C4'-P energy: -109.919 bonds (distance) P-C4' energy: -105.766 flat angles C4'-P-C4' energy: -128.120 flat angles P-C4'-P energy: -66.293 tors. eta vs tors. theta energy: -157.181 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: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1756.619504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.619504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.412956 (E_RNA) where: Base-Base interactions energy: -1209.550 where: short stacking energy: -494.181 Base-Backbone interact. energy: 2.707 local terms energy: -552.569837 where: bonds (distance) C4'-P energy: -92.656 bonds (distance) P-C4' energy: -106.802 flat angles C4'-P-C4' energy: -118.695 flat angles P-C4'-P energy: -81.415 tors. eta vs tors. theta energy: -153.003 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1671.822028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.822028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.312921 (E_RNA) where: Base-Base interactions energy: -1102.059 where: short stacking energy: -484.419 Base-Backbone interact. energy: 0.881 local terms energy: -576.134474 where: bonds (distance) C4'-P energy: -101.871 bonds (distance) P-C4' energy: -117.440 flat angles C4'-P-C4' energy: -128.372 flat angles P-C4'-P energy: -64.808 tors. eta vs tors. theta energy: -163.643 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1533.118336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.118336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.407176 (E_RNA) where: Base-Base interactions energy: -1045.130 where: short stacking energy: -433.834 Base-Backbone interact. energy: -1.771 local terms energy: -489.506227 where: bonds (distance) C4'-P energy: -79.493 bonds (distance) P-C4' energy: -103.415 flat angles C4'-P-C4' energy: -110.652 flat angles P-C4'-P energy: -68.652 tors. eta vs tors. theta energy: -127.294 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1493.080072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.080072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.668938 (E_RNA) where: Base-Base interactions energy: -1028.665 where: short stacking energy: -422.241 Base-Backbone interact. energy: -1.540 local terms energy: -472.463590 where: bonds (distance) C4'-P energy: -87.334 bonds (distance) P-C4' energy: -90.044 flat angles C4'-P-C4' energy: -95.881 flat angles P-C4'-P energy: -71.764 tors. eta vs tors. theta energy: -127.441 Dist. restrs. and SS energy: 9.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2272.533178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.533178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.159237 (E_RNA) where: Base-Base interactions energy: -1576.055 where: short stacking energy: -665.563 Base-Backbone interact. energy: -1.719 local terms energy: -697.384995 where: bonds (distance) C4'-P energy: -116.805 bonds (distance) P-C4' energy: -128.448 flat angles C4'-P-C4' energy: -149.933 flat angles P-C4'-P energy: -100.811 tors. eta vs tors. theta energy: -201.388 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: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2204.417754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.417754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.218926 (E_RNA) where: Base-Base interactions energy: -1523.439 where: short stacking energy: -645.613 Base-Backbone interact. energy: 0.263 local terms energy: -688.042534 where: bonds (distance) C4'-P energy: -122.689 bonds (distance) P-C4' energy: -126.652 flat angles C4'-P-C4' energy: -134.569 flat angles P-C4'-P energy: -86.867 tors. eta vs tors. theta energy: -217.265 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2086.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.906689 (E_RNA) where: Base-Base interactions energy: -1444.861 where: short stacking energy: -607.736 Base-Backbone interact. energy: -3.399 local terms energy: -641.647306 where: bonds (distance) C4'-P energy: -100.724 bonds (distance) P-C4' energy: -124.065 flat angles C4'-P-C4' energy: -145.242 flat angles P-C4'-P energy: -86.838 tors. eta vs tors. theta energy: -184.778 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2050.120203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.120203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.850773 (E_RNA) where: Base-Base interactions energy: -1419.267 where: short stacking energy: -589.153 Base-Backbone interact. energy: -1.728 local terms energy: -630.855212 where: bonds (distance) C4'-P energy: -101.336 bonds (distance) P-C4' energy: -123.234 flat angles C4'-P-C4' energy: -123.129 flat angles P-C4'-P energy: -92.820 tors. eta vs tors. theta energy: -190.336 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1950.228081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.228081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.323799 (E_RNA) where: Base-Base interactions energy: -1350.631 where: short stacking energy: -535.390 Base-Backbone interact. energy: -0.743 local terms energy: -601.950207 where: bonds (distance) C4'-P energy: -110.388 bonds (distance) P-C4' energy: -118.004 flat angles C4'-P-C4' energy: -132.419 flat angles P-C4'-P energy: -76.589 tors. eta vs tors. theta energy: -164.551 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1825.290961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.290961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.809084 (E_RNA) where: Base-Base interactions energy: -1246.046 where: short stacking energy: -525.395 Base-Backbone interact. energy: -2.352 local terms energy: -579.411445 where: bonds (distance) C4'-P energy: -92.441 bonds (distance) P-C4' energy: -126.654 flat angles C4'-P-C4' energy: -123.196 flat angles P-C4'-P energy: -73.770 tors. eta vs tors. theta energy: -163.351 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: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1751.463953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.463953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.419757 (E_RNA) where: Base-Base interactions energy: -1198.398 where: short stacking energy: -505.117 Base-Backbone interact. energy: 2.518 local terms energy: -564.539144 where: bonds (distance) C4'-P energy: -121.845 bonds (distance) P-C4' energy: -88.326 flat angles C4'-P-C4' energy: -128.360 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -141.160 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1684.129113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.129113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.571176 (E_RNA) where: Base-Base interactions energy: -1144.127 where: short stacking energy: -482.898 Base-Backbone interact. energy: 0.732 local terms energy: -545.175866 where: bonds (distance) C4'-P energy: -105.288 bonds (distance) P-C4' energy: -85.409 flat angles C4'-P-C4' energy: -133.276 flat angles P-C4'-P energy: -72.893 tors. eta vs tors. theta energy: -148.309 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: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1625.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.864155 (E_RNA) where: Base-Base interactions energy: -1108.983 where: short stacking energy: -465.382 Base-Backbone interact. energy: -2.270 local terms energy: -519.610779 where: bonds (distance) C4'-P energy: -98.246 bonds (distance) P-C4' energy: -83.992 flat angles C4'-P-C4' energy: -114.111 flat angles P-C4'-P energy: -74.790 tors. eta vs tors. theta energy: -148.472 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1550.263706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.263706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.996603 (E_RNA) where: Base-Base interactions energy: -1068.776 where: short stacking energy: -455.497 Base-Backbone interact. energy: 4.827 local terms energy: -494.047605 where: bonds (distance) C4'-P energy: -105.130 bonds (distance) P-C4' energy: -87.104 flat angles C4'-P-C4' energy: -107.856 flat angles P-C4'-P energy: -60.738 tors. eta vs tors. theta energy: -133.219 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2274.025082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.025082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.250037 (E_RNA) where: Base-Base interactions energy: -1571.444 where: short stacking energy: -660.014 Base-Backbone interact. energy: -1.075 local terms energy: -703.731207 where: bonds (distance) C4'-P energy: -121.756 bonds (distance) P-C4' energy: -127.190 flat angles C4'-P-C4' energy: -144.393 flat angles P-C4'-P energy: -95.962 tors. eta vs tors. theta energy: -214.429 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2208.960343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.960343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.016693 (E_RNA) where: Base-Base interactions energy: -1528.053 where: short stacking energy: -655.701 Base-Backbone interact. energy: -3.822 local terms energy: -680.140955 where: bonds (distance) C4'-P energy: -117.972 bonds (distance) P-C4' energy: -109.958 flat angles C4'-P-C4' energy: -141.370 flat angles P-C4'-P energy: -94.070 tors. eta vs tors. theta energy: -216.770 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: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2113.058075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.058075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.475622 (E_RNA) where: Base-Base interactions energy: -1469.288 where: short stacking energy: -627.593 Base-Backbone interact. energy: 0.618 local terms energy: -646.805481 where: bonds (distance) C4'-P energy: -114.422 bonds (distance) P-C4' energy: -107.555 flat angles C4'-P-C4' energy: -138.087 flat angles P-C4'-P energy: -83.241 tors. eta vs tors. theta energy: -203.500 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: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2093.962330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.962330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.045798 (E_RNA) where: Base-Base interactions energy: -1467.311 where: short stacking energy: -623.434 Base-Backbone interact. energy: -0.472 local terms energy: -631.263027 where: bonds (distance) C4'-P energy: -106.141 bonds (distance) P-C4' energy: -113.224 flat angles C4'-P-C4' energy: -136.049 flat angles P-C4'-P energy: -76.472 tors. eta vs tors. theta energy: -199.378 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1977.628296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.628296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.505052 (E_RNA) where: Base-Base interactions energy: -1372.006 where: short stacking energy: -567.797 Base-Backbone interact. energy: 0.831 local terms energy: -610.330171 where: bonds (distance) C4'-P energy: -104.708 bonds (distance) P-C4' energy: -101.938 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -86.924 tors. eta vs tors. theta energy: -187.698 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: 314 Temperature: 1.150000 Total energy: -1826.517814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.517814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.734909 (E_RNA) where: Base-Base interactions energy: -1217.022 where: short stacking energy: -529.336 Base-Backbone interact. energy: -1.585 local terms energy: -613.128338 where: bonds (distance) C4'-P energy: -107.608 bonds (distance) P-C4' energy: -114.833 flat angles C4'-P-C4' energy: -129.456 flat angles P-C4'-P energy: -90.178 tors. eta vs tors. theta energy: -171.054 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1709.656596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.656596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.796353 (E_RNA) where: Base-Base interactions energy: -1163.143 where: short stacking energy: -483.715 Base-Backbone interact. energy: -0.445 local terms energy: -549.208216 where: bonds (distance) C4'-P energy: -100.399 bonds (distance) P-C4' energy: -115.686 flat angles C4'-P-C4' energy: -109.943 flat angles P-C4'-P energy: -76.141 tors. eta vs tors. theta energy: -147.038 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1671.630735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.630735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.756165 (E_RNA) where: Base-Base interactions energy: -1152.934 where: short stacking energy: -469.913 Base-Backbone interact. energy: 0.294 local terms energy: -524.115678 where: bonds (distance) C4'-P energy: -100.749 bonds (distance) P-C4' energy: -103.822 flat angles C4'-P-C4' energy: -109.265 flat angles P-C4'-P energy: -70.123 tors. eta vs tors. theta energy: -140.156 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: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1585.126406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.126406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.614057 (E_RNA) where: Base-Base interactions energy: -1092.200 where: short stacking energy: -454.014 Base-Backbone interact. energy: -2.630 local terms energy: -495.784095 where: bonds (distance) C4'-P energy: -88.625 bonds (distance) P-C4' energy: -105.347 flat angles C4'-P-C4' energy: -114.479 flat angles P-C4'-P energy: -56.250 tors. eta vs tors. theta energy: -131.083 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1535.515310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.515310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.924539 (E_RNA) where: Base-Base interactions energy: -1031.798 where: short stacking energy: -414.122 Base-Backbone interact. energy: -0.045 local terms energy: -513.081302 where: bonds (distance) C4'-P energy: -102.938 bonds (distance) P-C4' energy: -102.731 flat angles C4'-P-C4' energy: -107.735 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -123.031 Dist. restrs. and SS energy: 9.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2302.139469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.139469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.368675 (E_RNA) where: Base-Base interactions energy: -1598.287 where: short stacking energy: -674.232 Base-Backbone interact. energy: -2.336 local terms energy: -703.745279 where: bonds (distance) C4'-P energy: -116.853 bonds (distance) P-C4' energy: -118.362 flat angles C4'-P-C4' energy: -152.536 flat angles P-C4'-P energy: -108.720 tors. eta vs tors. theta energy: -207.274 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2216.681876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.681876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.783770 (E_RNA) where: Base-Base interactions energy: -1512.813 where: short stacking energy: -641.178 Base-Backbone interact. energy: -3.335 local terms energy: -703.635919 where: bonds (distance) C4'-P energy: -115.728 bonds (distance) P-C4' energy: -137.250 flat angles C4'-P-C4' energy: -148.245 flat angles P-C4'-P energy: -100.710 tors. eta vs tors. theta energy: -201.703 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2106.142798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.142798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.784374 (E_RNA) where: Base-Base interactions energy: -1437.584 where: short stacking energy: -621.125 Base-Backbone interact. energy: -2.760 local terms energy: -668.440211 where: bonds (distance) C4'-P energy: -120.491 bonds (distance) P-C4' energy: -120.112 flat angles C4'-P-C4' energy: -137.422 flat angles P-C4'-P energy: -84.687 tors. eta vs tors. theta energy: -205.728 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2045.917693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.917693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.240545 (E_RNA) where: Base-Base interactions energy: -1403.945 where: short stacking energy: -574.509 Base-Backbone interact. energy: -1.591 local terms energy: -644.704847 where: bonds (distance) C4'-P energy: -111.499 bonds (distance) P-C4' energy: -128.362 flat angles C4'-P-C4' energy: -131.224 flat angles P-C4'-P energy: -82.136 tors. eta vs tors. theta energy: -191.483 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: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1930.317894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.317894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.028293 (E_RNA) where: Base-Base interactions energy: -1351.581 where: short stacking energy: -542.541 Base-Backbone interact. energy: -1.822 local terms energy: -579.625871 where: bonds (distance) C4'-P energy: -110.099 bonds (distance) P-C4' energy: -106.389 flat angles C4'-P-C4' energy: -119.824 flat angles P-C4'-P energy: -78.235 tors. eta vs tors. theta energy: -165.079 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: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1790.490186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.490186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.948788 (E_RNA) where: Base-Base interactions energy: -1248.926 where: short stacking energy: -550.038 Base-Backbone interact. energy: 0.257 local terms energy: -544.279372 where: bonds (distance) C4'-P energy: -85.832 bonds (distance) P-C4' energy: -104.564 flat angles C4'-P-C4' energy: -117.810 flat angles P-C4'-P energy: -70.288 tors. eta vs tors. theta energy: -165.786 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1790.219725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.219725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.550588 (E_RNA) where: Base-Base interactions energy: -1220.695 where: short stacking energy: -514.545 Base-Backbone interact. energy: -1.663 local terms energy: -571.192405 where: bonds (distance) C4'-P energy: -97.354 bonds (distance) P-C4' energy: -110.452 flat angles C4'-P-C4' energy: -123.468 flat angles P-C4'-P energy: -79.519 tors. eta vs tors. theta energy: -160.400 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1744.312560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.312560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.404924 (E_RNA) where: Base-Base interactions energy: -1235.849 where: short stacking energy: -514.616 Base-Backbone interact. energy: -0.586 local terms energy: -509.970061 where: bonds (distance) C4'-P energy: -94.689 bonds (distance) P-C4' energy: -80.358 flat angles C4'-P-C4' energy: -115.509 flat angles P-C4'-P energy: -76.491 tors. eta vs tors. theta energy: -142.923 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: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1569.989745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.989745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.688558 (E_RNA) where: Base-Base interactions energy: -1082.369 where: short stacking energy: -457.908 Base-Backbone interact. energy: -2.139 local terms energy: -491.180692 where: bonds (distance) C4'-P energy: -87.314 bonds (distance) P-C4' energy: -96.729 flat angles C4'-P-C4' energy: -111.211 flat angles P-C4'-P energy: -74.748 tors. eta vs tors. theta energy: -121.179 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1523.765317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.765317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.599036 (E_RNA) where: Base-Base interactions energy: -1069.403 where: short stacking energy: -447.073 Base-Backbone interact. energy: -2.265 local terms energy: -466.930461 where: bonds (distance) C4'-P energy: -97.200 bonds (distance) P-C4' energy: -106.884 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -71.207 tors. eta vs tors. theta energy: -106.651 Dist. restrs. and SS energy: 14.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2309.610297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.610297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.100124 (E_RNA) where: Base-Base interactions energy: -1580.781 where: short stacking energy: -647.333 Base-Backbone interact. energy: -3.709 local terms energy: -726.610417 where: bonds (distance) C4'-P energy: -129.806 bonds (distance) P-C4' energy: -126.125 flat angles C4'-P-C4' energy: -146.636 flat angles P-C4'-P energy: -112.341 tors. eta vs tors. theta energy: -211.703 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2187.295365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.295365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.822688 (E_RNA) where: Base-Base interactions energy: -1515.581 where: short stacking energy: -664.964 Base-Backbone interact. energy: -3.415 local terms energy: -669.826095 where: bonds (distance) C4'-P energy: -116.126 bonds (distance) P-C4' energy: -110.079 flat angles C4'-P-C4' energy: -141.213 flat angles P-C4'-P energy: -97.747 tors. eta vs tors. theta energy: -204.661 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2108.131807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.131807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.493963 (E_RNA) where: Base-Base interactions energy: -1432.339 where: short stacking energy: -607.681 Base-Backbone interact. energy: -0.373 local terms energy: -676.782370 where: bonds (distance) C4'-P energy: -124.731 bonds (distance) P-C4' energy: -116.885 flat angles C4'-P-C4' energy: -134.390 flat angles P-C4'-P energy: -103.126 tors. eta vs tors. theta energy: -197.651 Dist. restrs. and SS energy: 1.362 (S_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: 316 Temperature: 1.050000 Total energy: -2097.260350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.260350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.893812 (E_RNA) where: Base-Base interactions energy: -1430.607 where: short stacking energy: -599.332 Base-Backbone interact. energy: -0.685 local terms energy: -670.601302 where: bonds (distance) C4'-P energy: -127.155 bonds (distance) P-C4' energy: -120.085 flat angles C4'-P-C4' energy: -141.131 flat angles P-C4'-P energy: -88.828 tors. eta vs tors. theta energy: -193.402 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1937.796918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.796918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.787629 (E_RNA) where: Base-Base interactions energy: -1339.873 where: short stacking energy: -536.497 Base-Backbone interact. energy: -2.293 local terms energy: -599.622166 where: bonds (distance) C4'-P energy: -117.392 bonds (distance) P-C4' energy: -110.786 flat angles C4'-P-C4' energy: -126.651 flat angles P-C4'-P energy: -72.601 tors. eta vs tors. theta energy: -172.192 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1856.263244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.263244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.610653 (E_RNA) where: Base-Base interactions energy: -1284.914 where: short stacking energy: -541.668 Base-Backbone interact. energy: -3.676 local terms energy: -573.020830 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -98.477 flat angles C4'-P-C4' energy: -118.136 flat angles P-C4'-P energy: -80.621 tors. eta vs tors. theta energy: -167.473 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1736.317321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.317321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.767785 (E_RNA) where: Base-Base interactions energy: -1219.552 where: short stacking energy: -535.321 Base-Backbone interact. energy: -2.917 local terms energy: -524.298637 where: bonds (distance) C4'-P energy: -75.167 bonds (distance) P-C4' energy: -94.550 flat angles C4'-P-C4' energy: -123.851 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -152.546 Dist. restrs. and SS energy: 10.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1693.749985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.749985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.666608 (E_RNA) where: Base-Base interactions energy: -1144.016 where: short stacking energy: -483.626 Base-Backbone interact. energy: -0.496 local terms energy: -552.154355 where: bonds (distance) C4'-P energy: -98.088 bonds (distance) P-C4' energy: -101.248 flat angles C4'-P-C4' energy: -121.769 flat angles P-C4'-P energy: -81.512 tors. eta vs tors. theta energy: -149.537 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: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1614.753207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.753207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.343743 (E_RNA) where: Base-Base interactions energy: -1123.902 where: short stacking energy: -470.887 Base-Backbone interact. energy: -1.019 local terms energy: -492.422703 where: bonds (distance) C4'-P energy: -80.754 bonds (distance) P-C4' energy: -102.986 flat angles C4'-P-C4' energy: -108.852 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -141.939 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: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1556.830558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.830558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.890299 (E_RNA) where: Base-Base interactions energy: -1067.252 where: short stacking energy: -415.675 Base-Backbone interact. energy: -0.746 local terms energy: -491.892480 where: bonds (distance) C4'-P energy: -90.289 bonds (distance) P-C4' energy: -109.926 flat angles C4'-P-C4' energy: -117.109 flat angles P-C4'-P energy: -62.280 tors. eta vs tors. theta energy: -112.289 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2289.913641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.913641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.364339 (E_RNA) where: Base-Base interactions energy: -1600.330 where: short stacking energy: -665.441 Base-Backbone interact. energy: -3.546 local terms energy: -687.488451 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -120.714 flat angles C4'-P-C4' energy: -146.559 flat angles P-C4'-P energy: -92.708 tors. eta vs tors. theta energy: -208.050 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2150.463602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.463602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.091021 (E_RNA) where: Base-Base interactions energy: -1485.414 where: short stacking energy: -631.505 Base-Backbone interact. energy: -1.593 local terms energy: -666.083819 where: bonds (distance) C4'-P energy: -110.351 bonds (distance) P-C4' energy: -127.754 flat angles C4'-P-C4' energy: -143.806 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -193.769 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2146.230036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.230036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.619815 (E_RNA) where: Base-Base interactions energy: -1480.638 where: short stacking energy: -623.021 Base-Backbone interact. energy: -4.063 local terms energy: -664.919112 where: bonds (distance) C4'-P energy: -115.236 bonds (distance) P-C4' energy: -119.071 flat angles C4'-P-C4' energy: -136.847 flat angles P-C4'-P energy: -91.578 tors. eta vs tors. theta energy: -202.186 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: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2094.546402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.546402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.198655 (E_RNA) where: Base-Base interactions energy: -1442.199 where: short stacking energy: -576.839 Base-Backbone interact. energy: -0.129 local terms energy: -655.871355 where: bonds (distance) C4'-P energy: -108.082 bonds (distance) P-C4' energy: -115.657 flat angles C4'-P-C4' energy: -141.975 flat angles P-C4'-P energy: -100.915 tors. eta vs tors. theta energy: -189.243 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1939.101242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.101242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.982839 (E_RNA) where: Base-Base interactions energy: -1351.017 where: short stacking energy: -567.021 Base-Backbone interact. energy: -1.872 local terms energy: -589.093819 where: bonds (distance) C4'-P energy: -106.038 bonds (distance) P-C4' energy: -102.791 flat angles C4'-P-C4' energy: -121.170 flat angles P-C4'-P energy: -94.893 tors. eta vs tors. theta energy: -164.202 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: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1844.691257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.691257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.433378 (E_RNA) where: Base-Base interactions energy: -1240.427 where: short stacking energy: -513.325 Base-Backbone interact. energy: 2.028 local terms energy: -609.033921 where: bonds (distance) C4'-P energy: -114.778 bonds (distance) P-C4' energy: -114.362 flat angles C4'-P-C4' energy: -132.295 flat angles P-C4'-P energy: -81.192 tors. eta vs tors. theta energy: -166.407 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1740.291220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.291220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.361554 (E_RNA) where: Base-Base interactions energy: -1192.150 where: short stacking energy: -493.115 Base-Backbone interact. energy: -1.918 local terms energy: -549.293469 where: bonds (distance) C4'-P energy: -97.615 bonds (distance) P-C4' energy: -111.322 flat angles C4'-P-C4' energy: -116.829 flat angles P-C4'-P energy: -82.229 tors. eta vs tors. theta energy: -141.298 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1726.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.209151 (E_RNA) where: Base-Base interactions energy: -1183.824 where: short stacking energy: -490.860 Base-Backbone interact. energy: -3.081 local terms energy: -543.304623 where: bonds (distance) C4'-P energy: -96.732 bonds (distance) P-C4' energy: -113.722 flat angles C4'-P-C4' energy: -119.306 flat angles P-C4'-P energy: -73.486 tors. eta vs tors. theta energy: -140.060 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1583.891790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.891790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.571756 (E_RNA) where: Base-Base interactions energy: -1077.706 where: short stacking energy: -424.906 Base-Backbone interact. energy: -1.583 local terms energy: -509.283524 where: bonds (distance) C4'-P energy: -99.442 bonds (distance) P-C4' energy: -97.964 flat angles C4'-P-C4' energy: -111.497 flat angles P-C4'-P energy: -78.496 tors. eta vs tors. theta energy: -121.885 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1549.009459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.009459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.240400 (E_RNA) where: Base-Base interactions energy: -1108.457 where: short stacking energy: -453.566 Base-Backbone interact. energy: -3.511 local terms energy: -442.272150 where: bonds (distance) C4'-P energy: -96.277 bonds (distance) P-C4' energy: -70.925 flat angles C4'-P-C4' energy: -98.512 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -126.563 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2306.962434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.962434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.257815 (E_RNA) where: Base-Base interactions energy: -1599.884 where: short stacking energy: -661.343 Base-Backbone interact. energy: -0.887 local terms energy: -708.486741 where: bonds (distance) C4'-P energy: -111.421 bonds (distance) P-C4' energy: -131.323 flat angles C4'-P-C4' energy: -147.509 flat angles P-C4'-P energy: -105.872 tors. eta vs tors. theta energy: -212.362 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: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2162.722285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.722285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.999668 (E_RNA) where: Base-Base interactions energy: -1508.761 where: short stacking energy: -647.359 Base-Backbone interact. energy: -1.674 local terms energy: -656.564644 where: bonds (distance) C4'-P energy: -110.137 bonds (distance) P-C4' energy: -114.618 flat angles C4'-P-C4' energy: -132.515 flat angles P-C4'-P energy: -101.797 tors. eta vs tors. theta energy: -197.497 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2172.019984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.019984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.724545 (E_RNA) where: Base-Base interactions energy: -1500.018 where: short stacking energy: -615.929 Base-Backbone interact. energy: -1.012 local terms energy: -674.693848 where: bonds (distance) C4'-P energy: -117.738 bonds (distance) P-C4' energy: -101.921 flat angles C4'-P-C4' energy: -143.242 flat angles P-C4'-P energy: -107.461 tors. eta vs tors. theta energy: -204.332 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2084.677807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.677807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.521503 (E_RNA) where: Base-Base interactions energy: -1466.048 where: short stacking energy: -622.456 Base-Backbone interact. energy: -0.155 local terms energy: -622.318621 where: bonds (distance) C4'-P energy: -108.437 bonds (distance) P-C4' energy: -103.428 flat angles C4'-P-C4' energy: -122.104 flat angles P-C4'-P energy: -92.553 tors. eta vs tors. theta energy: -195.797 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1939.040782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.040782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.950272 (E_RNA) where: Base-Base interactions energy: -1357.546 where: short stacking energy: -556.585 Base-Backbone interact. energy: -3.564 local terms energy: -580.840816 where: bonds (distance) C4'-P energy: -97.582 bonds (distance) P-C4' energy: -113.468 flat angles C4'-P-C4' energy: -121.319 flat angles P-C4'-P energy: -83.863 tors. eta vs tors. theta energy: -164.609 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1884.309170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.309170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.044738 (E_RNA) where: Base-Base interactions energy: -1327.547 where: short stacking energy: -539.100 Base-Backbone interact. energy: -1.130 local terms energy: -558.367908 where: bonds (distance) C4'-P energy: -93.007 bonds (distance) P-C4' energy: -98.103 flat angles C4'-P-C4' energy: -121.546 flat angles P-C4'-P energy: -79.102 tors. eta vs tors. theta energy: -166.609 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1813.613641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.613641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.884288 (E_RNA) where: Base-Base interactions energy: -1241.029 where: short stacking energy: -505.055 Base-Backbone interact. energy: -1.729 local terms energy: -573.125648 where: bonds (distance) C4'-P energy: -111.265 bonds (distance) P-C4' energy: -111.562 flat angles C4'-P-C4' energy: -127.295 flat angles P-C4'-P energy: -66.869 tors. eta vs tors. theta energy: -156.134 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1631.374224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.374224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.444841 (E_RNA) where: Base-Base interactions energy: -1115.164 where: short stacking energy: -465.488 Base-Backbone interact. energy: -3.806 local terms energy: -516.474217 where: bonds (distance) C4'-P energy: -95.485 bonds (distance) P-C4' energy: -78.776 flat angles C4'-P-C4' energy: -131.558 flat angles P-C4'-P energy: -73.195 tors. eta vs tors. theta energy: -137.460 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1575.256962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.256962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.990426 (E_RNA) where: Base-Base interactions energy: -1061.353 where: short stacking energy: -446.238 Base-Backbone interact. energy: 1.260 local terms energy: -518.898065 where: bonds (distance) C4'-P energy: -97.862 bonds (distance) P-C4' energy: -99.985 flat angles C4'-P-C4' energy: -120.103 flat angles P-C4'-P energy: -65.029 tors. eta vs tors. theta energy: -135.919 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1459.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.158543 (E_RNA) where: Base-Base interactions energy: -1010.927 where: short stacking energy: -398.639 Base-Backbone interact. energy: 3.330 local terms energy: -459.561255 where: bonds (distance) C4'-P energy: -110.657 bonds (distance) P-C4' energy: -76.468 flat angles C4'-P-C4' energy: -101.846 flat angles P-C4'-P energy: -65.475 tors. eta vs tors. theta energy: -105.116 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2292.647752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.647752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.192728 (E_RNA) where: Base-Base interactions energy: -1592.985 where: short stacking energy: -661.731 Base-Backbone interact. energy: -2.763 local terms energy: -698.444901 where: bonds (distance) C4'-P energy: -123.839 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -141.970 flat angles P-C4'-P energy: -107.159 tors. eta vs tors. theta energy: -204.029 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2187.333510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.333510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.453321 (E_RNA) where: Base-Base interactions energy: -1491.531 where: short stacking energy: -649.562 Base-Backbone interact. energy: -3.582 local terms energy: -695.339886 where: bonds (distance) C4'-P energy: -119.526 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -149.016 flat angles P-C4'-P energy: -92.722 tors. eta vs tors. theta energy: -211.019 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: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2130.158328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.158328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.448302 (E_RNA) where: Base-Base interactions energy: -1488.971 where: short stacking energy: -620.047 Base-Backbone interact. energy: 1.776 local terms energy: -645.253148 where: bonds (distance) C4'-P energy: -115.556 bonds (distance) P-C4' energy: -111.333 flat angles C4'-P-C4' energy: -138.074 flat angles P-C4'-P energy: -82.285 tors. eta vs tors. theta energy: -198.005 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2088.428950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.428950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.388032 (E_RNA) where: Base-Base interactions energy: -1420.483 where: short stacking energy: -576.426 Base-Backbone interact. energy: -2.352 local terms energy: -669.552425 where: bonds (distance) C4'-P energy: -122.561 bonds (distance) P-C4' energy: -120.213 flat angles C4'-P-C4' energy: -141.313 flat angles P-C4'-P energy: -95.231 tors. eta vs tors. theta energy: -190.234 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: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1919.579195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.579195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.388960 (E_RNA) where: Base-Base interactions energy: -1304.305 where: short stacking energy: -549.715 Base-Backbone interact. energy: -1.850 local terms energy: -616.234053 where: bonds (distance) C4'-P energy: -108.816 bonds (distance) P-C4' energy: -118.804 flat angles C4'-P-C4' energy: -130.301 flat angles P-C4'-P energy: -78.180 tors. eta vs tors. theta energy: -180.132 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1859.160131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.160131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.304935 (E_RNA) where: Base-Base interactions energy: -1256.654 where: short stacking energy: -512.729 Base-Backbone interact. energy: 5.037 local terms energy: -610.688589 where: bonds (distance) C4'-P energy: -108.675 bonds (distance) P-C4' energy: -115.625 flat angles C4'-P-C4' energy: -131.348 flat angles P-C4'-P energy: -84.419 tors. eta vs tors. theta energy: -170.622 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1787.016808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.016808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.551566 (E_RNA) where: Base-Base interactions energy: -1200.651 where: short stacking energy: -476.525 Base-Backbone interact. energy: -1.020 local terms energy: -588.880268 where: bonds (distance) C4'-P energy: -112.418 bonds (distance) P-C4' energy: -106.435 flat angles C4'-P-C4' energy: -136.324 flat angles P-C4'-P energy: -72.607 tors. eta vs tors. theta energy: -161.096 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1655.170399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.170399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.033970 (E_RNA) where: Base-Base interactions energy: -1125.973 where: short stacking energy: -481.281 Base-Backbone interact. energy: 1.155 local terms energy: -533.216194 where: bonds (distance) C4'-P energy: -85.250 bonds (distance) P-C4' energy: -95.818 flat angles C4'-P-C4' energy: -122.348 flat angles P-C4'-P energy: -72.987 tors. eta vs tors. theta energy: -156.814 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: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1556.327024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.327024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.776044 (E_RNA) where: Base-Base interactions energy: -1033.724 where: short stacking energy: -436.495 Base-Backbone interact. energy: -0.835 local terms energy: -527.216856 where: bonds (distance) C4'-P energy: -100.664 bonds (distance) P-C4' energy: -110.888 flat angles C4'-P-C4' energy: -112.616 flat angles P-C4'-P energy: -76.021 tors. eta vs tors. theta energy: -127.028 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1478.990361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.990361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.956833 (E_RNA) where: Base-Base interactions energy: -1045.563 where: short stacking energy: -407.769 Base-Backbone interact. energy: 0.980 local terms energy: -442.374057 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -100.282 flat angles C4'-P-C4' energy: -101.074 flat angles P-C4'-P energy: -57.134 tors. eta vs tors. theta energy: -121.288 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2293.159345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.159345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.280782 (E_RNA) where: Base-Base interactions energy: -1579.857 where: short stacking energy: -663.618 Base-Backbone interact. energy: -0.661 local terms energy: -714.762462 where: bonds (distance) C4'-P energy: -125.053 bonds (distance) P-C4' energy: -132.785 flat angles C4'-P-C4' energy: -150.159 flat angles P-C4'-P energy: -90.137 tors. eta vs tors. theta energy: -216.628 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2190.018974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.018974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.356878 (E_RNA) where: Base-Base interactions energy: -1514.011 where: short stacking energy: -607.642 Base-Backbone interact. energy: -1.264 local terms energy: -677.081654 where: bonds (distance) C4'-P energy: -125.626 bonds (distance) P-C4' energy: -116.386 flat angles C4'-P-C4' energy: -134.589 flat angles P-C4'-P energy: -105.220 tors. eta vs tors. theta energy: -195.261 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2127.038968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.038968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.375748 (E_RNA) where: Base-Base interactions energy: -1459.360 where: short stacking energy: -618.857 Base-Backbone interact. energy: 0.095 local terms energy: -670.110899 where: bonds (distance) C4'-P energy: -117.286 bonds (distance) P-C4' energy: -124.843 flat angles C4'-P-C4' energy: -142.173 flat angles P-C4'-P energy: -82.636 tors. eta vs tors. theta energy: -203.174 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: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2023.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.515777 (E_RNA) where: Base-Base interactions energy: -1393.526 where: short stacking energy: -576.261 Base-Backbone interact. energy: -0.424 local terms energy: -633.565854 where: bonds (distance) C4'-P energy: -121.449 bonds (distance) P-C4' energy: -110.216 flat angles C4'-P-C4' energy: -132.179 flat angles P-C4'-P energy: -86.028 tors. eta vs tors. theta energy: -183.693 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: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1966.750648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.750648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.380473 (E_RNA) where: Base-Base interactions energy: -1369.757 where: short stacking energy: -561.891 Base-Backbone interact. energy: -1.928 local terms energy: -596.696122 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -103.984 flat angles C4'-P-C4' energy: -135.385 flat angles P-C4'-P energy: -80.265 tors. eta vs tors. theta energy: -168.748 Dist. restrs. and SS energy: 1.630 (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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1880.021739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.021739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.611475 (E_RNA) where: Base-Base interactions energy: -1281.758 where: short stacking energy: -529.746 Base-Backbone interact. energy: -2.262 local terms energy: -601.590890 where: bonds (distance) C4'-P energy: -107.796 bonds (distance) P-C4' energy: -105.260 flat angles C4'-P-C4' energy: -134.110 flat angles P-C4'-P energy: -83.668 tors. eta vs tors. theta energy: -170.756 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1792.257261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.257261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.365005 (E_RNA) where: Base-Base interactions energy: -1232.142 where: short stacking energy: -517.403 Base-Backbone interact. energy: 4.105 local terms energy: -567.328603 where: bonds (distance) C4'-P energy: -96.741 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -126.653 flat angles P-C4'-P energy: -76.080 tors. eta vs tors. theta energy: -157.826 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1660.896699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.896699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.320980 (E_RNA) where: Base-Base interactions energy: -1138.966 where: short stacking energy: -465.256 Base-Backbone interact. energy: -3.208 local terms energy: -521.147223 where: bonds (distance) C4'-P energy: -102.258 bonds (distance) P-C4' energy: -91.738 flat angles C4'-P-C4' energy: -114.344 flat angles P-C4'-P energy: -79.775 tors. eta vs tors. theta energy: -133.032 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: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1601.240735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.885840 (E_RNA) where: Base-Base interactions energy: -1083.275 where: short stacking energy: -442.518 Base-Backbone interact. energy: 0.098 local terms energy: -524.708502 where: bonds (distance) C4'-P energy: -106.887 bonds (distance) P-C4' energy: -83.801 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -74.553 tors. eta vs tors. theta energy: -137.730 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1496.815660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.815660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.765858 (E_RNA) where: Base-Base interactions energy: -1024.530 where: short stacking energy: -410.599 Base-Backbone interact. energy: 0.632 local terms energy: -478.867674 where: bonds (distance) C4'-P energy: -100.674 bonds (distance) P-C4' energy: -101.167 flat angles C4'-P-C4' energy: -118.691 flat angles P-C4'-P energy: -58.159 tors. eta vs tors. theta energy: -100.176 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2272.587875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.587875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.376650 (E_RNA) where: Base-Base interactions energy: -1606.218 where: short stacking energy: -679.324 Base-Backbone interact. energy: -1.035 local terms energy: -668.123584 where: bonds (distance) C4'-P energy: -110.307 bonds (distance) P-C4' energy: -117.276 flat angles C4'-P-C4' energy: -138.530 flat angles P-C4'-P energy: -92.388 tors. eta vs tors. theta energy: -209.622 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: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2202.768553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.768553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.733265 (E_RNA) where: Base-Base interactions energy: -1512.876 where: short stacking energy: -624.378 Base-Backbone interact. energy: -2.804 local terms energy: -691.053784 where: bonds (distance) C4'-P energy: -121.212 bonds (distance) P-C4' energy: -114.418 flat angles C4'-P-C4' energy: -142.417 flat angles P-C4'-P energy: -103.791 tors. eta vs tors. theta energy: -209.215 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2101.427042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.427042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.948482 (E_RNA) where: Base-Base interactions energy: -1429.968 where: short stacking energy: -609.737 Base-Backbone interact. energy: -0.539 local terms energy: -672.441807 where: bonds (distance) C4'-P energy: -110.748 bonds (distance) P-C4' energy: -123.397 flat angles C4'-P-C4' energy: -141.290 flat angles P-C4'-P energy: -98.351 tors. eta vs tors. theta energy: -198.655 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2030.315787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.315787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.676242 (E_RNA) where: Base-Base interactions energy: -1420.835 where: short stacking energy: -600.071 Base-Backbone interact. energy: -2.541 local terms energy: -609.299521 where: bonds (distance) C4'-P energy: -106.140 bonds (distance) P-C4' energy: -107.651 flat angles C4'-P-C4' energy: -128.902 flat angles P-C4'-P energy: -80.101 tors. eta vs tors. theta energy: -186.506 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2014.458905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.458905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.396766 (E_RNA) where: Base-Base interactions energy: -1389.532 where: short stacking energy: -567.880 Base-Backbone interact. energy: -1.255 local terms energy: -626.609892 where: bonds (distance) C4'-P energy: -122.466 bonds (distance) P-C4' energy: -116.326 flat angles C4'-P-C4' energy: -132.048 flat angles P-C4'-P energy: -81.961 tors. eta vs tors. theta energy: -173.808 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1888.818183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.818183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.680871 (E_RNA) where: Base-Base interactions energy: -1311.460 where: short stacking energy: -539.363 Base-Backbone interact. energy: -4.549 local terms energy: -575.671490 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -111.459 flat angles C4'-P-C4' energy: -126.850 flat angles P-C4'-P energy: -85.339 tors. eta vs tors. theta energy: -163.161 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1747.213472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.213472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.425663 (E_RNA) where: Base-Base interactions energy: -1214.345 where: short stacking energy: -515.056 Base-Backbone interact. energy: -2.864 local terms energy: -532.216361 where: bonds (distance) C4'-P energy: -77.511 bonds (distance) P-C4' energy: -106.146 flat angles C4'-P-C4' energy: -122.332 flat angles P-C4'-P energy: -77.664 tors. eta vs tors. theta energy: -148.564 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1686.129745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.129745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.614781 (E_RNA) where: Base-Base interactions energy: -1129.955 where: short stacking energy: -464.520 Base-Backbone interact. energy: -2.453 local terms energy: -557.206618 where: bonds (distance) C4'-P energy: -109.670 bonds (distance) P-C4' energy: -106.012 flat angles C4'-P-C4' energy: -129.611 flat angles P-C4'-P energy: -75.616 tors. eta vs tors. theta energy: -136.298 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1639.977406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.977406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.706853 (E_RNA) where: Base-Base interactions energy: -1105.770 where: short stacking energy: -448.353 Base-Backbone interact. energy: -1.571 local terms energy: -535.365700 where: bonds (distance) C4'-P energy: -100.303 bonds (distance) P-C4' energy: -104.251 flat angles C4'-P-C4' energy: -117.383 flat angles P-C4'-P energy: -67.234 tors. eta vs tors. theta energy: -146.194 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1477.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.555145 (E_RNA) where: Base-Base interactions energy: -1018.678 where: short stacking energy: -404.748 Base-Backbone interact. energy: -2.062 local terms energy: -459.814604 where: bonds (distance) C4'-P energy: -105.174 bonds (distance) P-C4' energy: -81.885 flat angles C4'-P-C4' energy: -93.453 flat angles P-C4'-P energy: -71.029 tors. eta vs tors. theta energy: -108.274 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2265.052912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.052912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.450370 (E_RNA) where: Base-Base interactions energy: -1553.368 where: short stacking energy: -655.901 Base-Backbone interact. energy: -2.689 local terms energy: -711.393604 where: bonds (distance) C4'-P energy: -136.957 bonds (distance) P-C4' energy: -117.938 flat angles C4'-P-C4' energy: -137.405 flat angles P-C4'-P energy: -105.370 tors. eta vs tors. theta energy: -213.723 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2194.287517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.287517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.952018 (E_RNA) where: Base-Base interactions energy: -1509.774 where: short stacking energy: -625.099 Base-Backbone interact. energy: -2.022 local terms energy: -685.156545 where: bonds (distance) C4'-P energy: -116.763 bonds (distance) P-C4' energy: -127.022 flat angles C4'-P-C4' energy: -143.917 flat angles P-C4'-P energy: -100.191 tors. eta vs tors. theta energy: -197.263 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2103.851494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.851494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.250281 (E_RNA) where: Base-Base interactions energy: -1452.928 where: short stacking energy: -626.360 Base-Backbone interact. energy: 1.926 local terms energy: -658.248852 where: bonds (distance) C4'-P energy: -106.368 bonds (distance) P-C4' energy: -114.796 flat angles C4'-P-C4' energy: -139.293 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -202.486 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2058.260012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.260012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.503557 (E_RNA) where: Base-Base interactions energy: -1456.660 where: short stacking energy: -608.993 Base-Backbone interact. energy: -1.936 local terms energy: -601.908085 where: bonds (distance) C4'-P energy: -82.267 bonds (distance) P-C4' energy: -113.746 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -87.763 tors. eta vs tors. theta energy: -184.803 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: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1949.129050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.129050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.269928 (E_RNA) where: Base-Base interactions energy: -1350.710 where: short stacking energy: -563.763 Base-Backbone interact. energy: 0.708 local terms energy: -602.267917 where: bonds (distance) C4'-P energy: -97.248 bonds (distance) P-C4' energy: -99.283 flat angles C4'-P-C4' energy: -130.212 flat angles P-C4'-P energy: -95.783 tors. eta vs tors. theta energy: -179.742 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: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1867.980623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.980623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.817251 (E_RNA) where: Base-Base interactions energy: -1280.954 where: short stacking energy: -533.805 Base-Backbone interact. energy: -2.464 local terms energy: -588.398909 where: bonds (distance) C4'-P energy: -96.929 bonds (distance) P-C4' energy: -126.908 flat angles C4'-P-C4' energy: -112.550 flat angles P-C4'-P energy: -89.772 tors. eta vs tors. theta energy: -162.240 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: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1725.909878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.909878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.777092 (E_RNA) where: Base-Base interactions energy: -1168.173 where: short stacking energy: -484.157 Base-Backbone interact. energy: -3.052 local terms energy: -556.551686 where: bonds (distance) C4'-P energy: -77.104 bonds (distance) P-C4' energy: -123.606 flat angles C4'-P-C4' energy: -122.887 flat angles P-C4'-P energy: -88.652 tors. eta vs tors. theta energy: -144.302 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: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1646.369602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.369602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.871487 (E_RNA) where: Base-Base interactions energy: -1114.631 where: short stacking energy: -473.129 Base-Backbone interact. energy: -3.498 local terms energy: -530.741954 where: bonds (distance) C4'-P energy: -103.437 bonds (distance) P-C4' energy: -95.153 flat angles C4'-P-C4' energy: -111.522 flat angles P-C4'-P energy: -75.287 tors. eta vs tors. theta energy: -145.343 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: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1566.846014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.846014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.636246 (E_RNA) where: Base-Base interactions energy: -1062.425 where: short stacking energy: -438.400 Base-Backbone interact. energy: -2.457 local terms energy: -505.753872 where: bonds (distance) C4'-P energy: -96.094 bonds (distance) P-C4' energy: -97.054 flat angles C4'-P-C4' energy: -107.173 flat angles P-C4'-P energy: -75.289 tors. eta vs tors. theta energy: -130.144 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: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1476.862255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.862255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.368086 (E_RNA) where: Base-Base interactions energy: -998.554 where: short stacking energy: -385.345 Base-Backbone interact. energy: 4.572 local terms energy: -490.385979 where: bonds (distance) C4'-P energy: -90.158 bonds (distance) P-C4' energy: -104.425 flat angles C4'-P-C4' energy: -104.388 flat angles P-C4'-P energy: -75.967 tors. eta vs tors. theta energy: -115.449 Dist. restrs. and SS energy: 7.506 (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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2266.446103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.446103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.303907 (E_RNA) where: Base-Base interactions energy: -1568.504 where: short stacking energy: -652.578 Base-Backbone interact. energy: -2.870 local terms energy: -696.929952 where: bonds (distance) C4'-P energy: -109.172 bonds (distance) P-C4' energy: -126.353 flat angles C4'-P-C4' energy: -146.045 flat angles P-C4'-P energy: -103.424 tors. eta vs tors. theta energy: -211.936 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2211.240509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.240509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.662175 (E_RNA) where: Base-Base interactions energy: -1531.731 where: short stacking energy: -618.898 Base-Backbone interact. energy: -2.183 local terms energy: -680.748053 where: bonds (distance) C4'-P energy: -105.797 bonds (distance) P-C4' energy: -132.985 flat angles C4'-P-C4' energy: -138.151 flat angles P-C4'-P energy: -103.144 tors. eta vs tors. theta energy: -200.671 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2112.842644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.842644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.032912 (E_RNA) where: Base-Base interactions energy: -1456.814 where: short stacking energy: -627.843 Base-Backbone interact. energy: -1.297 local terms energy: -659.922022 where: bonds (distance) C4'-P energy: -124.749 bonds (distance) P-C4' energy: -110.243 flat angles C4'-P-C4' energy: -140.801 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -196.668 Dist. restrs. and SS energy: 5.190 (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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2096.453233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.453233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.317523 (E_RNA) where: Base-Base interactions energy: -1435.394 where: short stacking energy: -590.903 Base-Backbone interact. energy: -1.216 local terms energy: -663.707458 where: bonds (distance) C4'-P energy: -131.950 bonds (distance) P-C4' energy: -110.829 flat angles C4'-P-C4' energy: -134.578 flat angles P-C4'-P energy: -85.404 tors. eta vs tors. theta energy: -200.946 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1931.599015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.599015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.810008 (E_RNA) where: Base-Base interactions energy: -1320.049 where: short stacking energy: -561.918 Base-Backbone interact. energy: -2.050 local terms energy: -613.710479 where: bonds (distance) C4'-P energy: -116.519 bonds (distance) P-C4' energy: -113.694 flat angles C4'-P-C4' energy: -136.448 flat angles P-C4'-P energy: -77.047 tors. eta vs tors. theta energy: -170.003 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: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1879.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.604808 (E_RNA) where: Base-Base interactions energy: -1325.060 where: short stacking energy: -543.285 Base-Backbone interact. energy: 1.130 local terms energy: -560.674832 where: bonds (distance) C4'-P energy: -89.761 bonds (distance) P-C4' energy: -85.545 flat angles C4'-P-C4' energy: -133.977 flat angles P-C4'-P energy: -82.684 tors. eta vs tors. theta energy: -168.709 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1755.293886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.293886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.561262 (E_RNA) where: Base-Base interactions energy: -1194.990 where: short stacking energy: -477.454 Base-Backbone interact. energy: -5.081 local terms energy: -558.490811 where: bonds (distance) C4'-P energy: -105.664 bonds (distance) P-C4' energy: -109.394 flat angles C4'-P-C4' energy: -127.842 flat angles P-C4'-P energy: -64.047 tors. eta vs tors. theta energy: -151.544 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1658.502264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.502264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.041974 (E_RNA) where: Base-Base interactions energy: -1136.343 where: short stacking energy: -479.426 Base-Backbone interact. energy: -1.325 local terms energy: -525.373632 where: bonds (distance) C4'-P energy: -85.652 bonds (distance) P-C4' energy: -105.710 flat angles C4'-P-C4' energy: -108.304 flat angles P-C4'-P energy: -66.772 tors. eta vs tors. theta energy: -158.936 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1580.574013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.574013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.397706 (E_RNA) where: Base-Base interactions energy: -1085.589 where: short stacking energy: -450.610 Base-Backbone interact. energy: -1.627 local terms energy: -499.181948 where: bonds (distance) C4'-P energy: -93.445 bonds (distance) P-C4' energy: -96.628 flat angles C4'-P-C4' energy: -113.025 flat angles P-C4'-P energy: -64.817 tors. eta vs tors. theta energy: -131.267 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1556.414352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.414352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.928724 (E_RNA) where: Base-Base interactions energy: -1042.159 where: short stacking energy: -423.868 Base-Backbone interact. energy: -0.213 local terms energy: -518.556284 where: bonds (distance) C4'-P energy: -99.570 bonds (distance) P-C4' energy: -100.367 flat angles C4'-P-C4' energy: -97.091 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -135.676 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2292.602083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.602083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.548607 (E_RNA) where: Base-Base interactions energy: -1593.974 where: short stacking energy: -662.893 Base-Backbone interact. energy: 1.388 local terms energy: -701.962077 where: bonds (distance) C4'-P energy: -130.790 bonds (distance) P-C4' energy: -113.020 flat angles C4'-P-C4' energy: -145.998 flat angles P-C4'-P energy: -97.285 tors. eta vs tors. theta energy: -214.869 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2207.366816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.366816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.918114 (E_RNA) where: Base-Base interactions energy: -1534.848 where: short stacking energy: -641.848 Base-Backbone interact. energy: -0.806 local terms energy: -674.264882 where: bonds (distance) C4'-P energy: -112.014 bonds (distance) P-C4' energy: -131.052 flat angles C4'-P-C4' energy: -135.427 flat angles P-C4'-P energy: -93.772 tors. eta vs tors. theta energy: -202.000 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: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2144.361247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.361247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.371015 (E_RNA) where: Base-Base interactions energy: -1485.101 where: short stacking energy: -630.689 Base-Backbone interact. energy: -2.728 local terms energy: -658.542184 where: bonds (distance) C4'-P energy: -102.922 bonds (distance) P-C4' energy: -122.644 flat angles C4'-P-C4' energy: -136.038 flat angles P-C4'-P energy: -92.194 tors. eta vs tors. theta energy: -204.743 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2049.304714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.304714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.857064 (E_RNA) where: Base-Base interactions energy: -1416.604 where: short stacking energy: -595.527 Base-Backbone interact. energy: -0.764 local terms energy: -635.488954 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -113.689 flat angles C4'-P-C4' energy: -135.766 flat angles P-C4'-P energy: -79.286 tors. eta vs tors. theta energy: -196.039 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: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1951.428993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.428993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.858853 (E_RNA) where: Base-Base interactions energy: -1359.046 where: short stacking energy: -583.681 Base-Backbone interact. energy: -0.210 local terms energy: -595.603535 where: bonds (distance) C4'-P energy: -100.734 bonds (distance) P-C4' energy: -103.631 flat angles C4'-P-C4' energy: -131.339 flat angles P-C4'-P energy: -81.774 tors. eta vs tors. theta energy: -178.127 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: 6, replica: 6 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1856.492779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.492779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.428017 (E_RNA) where: Base-Base interactions energy: -1253.292 where: short stacking energy: -528.683 Base-Backbone interact. energy: -0.521 local terms energy: -607.614547 where: bonds (distance) C4'-P energy: -108.620 bonds (distance) P-C4' energy: -122.535 flat angles C4'-P-C4' energy: -134.567 flat angles P-C4'-P energy: -80.577 tors. eta vs tors. theta energy: -161.317 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1763.712951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.712951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.874288 (E_RNA) where: Base-Base interactions energy: -1193.953 where: short stacking energy: -515.831 Base-Backbone interact. energy: -1.692 local terms energy: -571.229044 where: bonds (distance) C4'-P energy: -97.421 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -123.279 flat angles P-C4'-P energy: -68.708 tors. eta vs tors. theta energy: -160.593 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: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1677.802399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.802399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.319045 (E_RNA) where: Base-Base interactions energy: -1134.853 where: short stacking energy: -480.008 Base-Backbone interact. energy: 1.505 local terms energy: -546.971225 where: bonds (distance) C4'-P energy: -108.736 bonds (distance) P-C4' energy: -115.231 flat angles C4'-P-C4' energy: -119.225 flat angles P-C4'-P energy: -63.618 tors. eta vs tors. theta energy: -140.161 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1612.679494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.679494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.359873 (E_RNA) where: Base-Base interactions energy: -1076.524 where: short stacking energy: -441.049 Base-Backbone interact. energy: -2.868 local terms energy: -536.968525 where: bonds (distance) C4'-P energy: -93.925 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -127.567 flat angles P-C4'-P energy: -75.904 tors. eta vs tors. theta energy: -134.697 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1501.250769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.823245 (E_RNA) where: Base-Base interactions energy: -1037.089 where: short stacking energy: -429.356 Base-Backbone interact. energy: -2.703 local terms energy: -470.030372 where: bonds (distance) C4'-P energy: -70.564 bonds (distance) P-C4' energy: -96.793 flat angles C4'-P-C4' energy: -115.407 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -114.373 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2269.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.972053 (E_RNA) where: Base-Base interactions energy: -1575.393 where: short stacking energy: -639.042 Base-Backbone interact. energy: -2.969 local terms energy: -694.609936 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -116.952 flat angles C4'-P-C4' energy: -140.762 flat angles P-C4'-P energy: -101.571 tors. eta vs tors. theta energy: -207.057 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2189.117179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.117179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.950779 (E_RNA) where: Base-Base interactions energy: -1521.481 where: short stacking energy: -623.240 Base-Backbone interact. energy: -0.013 local terms energy: -671.456665 where: bonds (distance) C4'-P energy: -117.800 bonds (distance) P-C4' energy: -119.271 flat angles C4'-P-C4' energy: -143.173 flat angles P-C4'-P energy: -89.894 tors. eta vs tors. theta energy: -201.319 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2158.930589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.930589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.455365 (E_RNA) where: Base-Base interactions energy: -1515.898 where: short stacking energy: -638.119 Base-Backbone interact. energy: -0.460 local terms energy: -646.096704 where: bonds (distance) C4'-P energy: -101.380 bonds (distance) P-C4' energy: -122.791 flat angles C4'-P-C4' energy: -132.542 flat angles P-C4'-P energy: -84.952 tors. eta vs tors. theta energy: -204.431 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: 4, replica: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2062.947490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.902339 (E_RNA) where: Base-Base interactions energy: -1440.925 where: short stacking energy: -593.263 Base-Backbone interact. energy: 1.974 local terms energy: -629.951689 where: bonds (distance) C4'-P energy: -110.933 bonds (distance) P-C4' energy: -126.073 flat angles C4'-P-C4' energy: -121.233 flat angles P-C4'-P energy: -86.285 tors. eta vs tors. theta energy: -185.427 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1950.635474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.635474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.807505 (E_RNA) where: Base-Base interactions energy: -1348.721 where: short stacking energy: -550.087 Base-Backbone interact. energy: 1.586 local terms energy: -607.672029 where: bonds (distance) C4'-P energy: -123.292 bonds (distance) P-C4' energy: -97.952 flat angles C4'-P-C4' energy: -133.224 flat angles P-C4'-P energy: -77.424 tors. eta vs tors. theta energy: -175.779 Dist. restrs. and SS energy: 4.172 (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: 6 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1859.886995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.886995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.991542 (E_RNA) where: Base-Base interactions energy: -1276.458 where: short stacking energy: -528.814 Base-Backbone interact. energy: 1.630 local terms energy: -590.163880 where: bonds (distance) C4'-P energy: -115.595 bonds (distance) P-C4' energy: -108.557 flat angles C4'-P-C4' energy: -122.299 flat angles P-C4'-P energy: -75.490 tors. eta vs tors. theta energy: -168.223 Dist. restrs. and SS energy: 5.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1744.644281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.644281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.106800 (E_RNA) where: Base-Base interactions energy: -1199.534 where: short stacking energy: -515.660 Base-Backbone interact. energy: -0.975 local terms energy: -546.597268 where: bonds (distance) C4'-P energy: -102.632 bonds (distance) P-C4' energy: -103.269 flat angles C4'-P-C4' energy: -112.041 flat angles P-C4'-P energy: -68.387 tors. eta vs tors. theta energy: -160.269 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1629.103264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.103264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.687137 (E_RNA) where: Base-Base interactions energy: -1108.778 where: short stacking energy: -463.526 Base-Backbone interact. energy: -1.766 local terms energy: -524.143335 where: bonds (distance) C4'-P energy: -88.729 bonds (distance) P-C4' energy: -119.518 flat angles C4'-P-C4' energy: -106.251 flat angles P-C4'-P energy: -67.237 tors. eta vs tors. theta energy: -142.408 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1545.433696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.433696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.216354 (E_RNA) where: Base-Base interactions energy: -1056.415 where: short stacking energy: -422.011 Base-Backbone interact. energy: -1.316 local terms energy: -490.485236 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -104.913 flat angles C4'-P-C4' energy: -98.481 flat angles P-C4'-P energy: -75.554 tors. eta vs tors. theta energy: -113.650 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: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1494.061264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.061264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.254705 (E_RNA) where: Base-Base interactions energy: -1051.102 where: short stacking energy: -451.059 Base-Backbone interact. energy: 5.386 local terms energy: -465.538674 where: bonds (distance) C4'-P energy: -84.453 bonds (distance) P-C4' energy: -99.943 flat angles C4'-P-C4' energy: -96.067 flat angles P-C4'-P energy: -65.116 tors. eta vs tors. theta energy: -119.960 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2266.183195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.183195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.839738 (E_RNA) where: Base-Base interactions energy: -1582.097 where: short stacking energy: -658.349 Base-Backbone interact. energy: -1.267 local terms energy: -685.475723 where: bonds (distance) C4'-P energy: -114.719 bonds (distance) P-C4' energy: -132.003 flat angles C4'-P-C4' energy: -134.957 flat angles P-C4'-P energy: -96.653 tors. eta vs tors. theta energy: -207.145 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2159.273059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.273059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.237439 (E_RNA) where: Base-Base interactions energy: -1489.414 where: short stacking energy: -615.692 Base-Backbone interact. energy: -1.737 local terms energy: -670.087087 where: bonds (distance) C4'-P energy: -125.600 bonds (distance) P-C4' energy: -116.973 flat angles C4'-P-C4' energy: -138.099 flat angles P-C4'-P energy: -93.605 tors. eta vs tors. theta energy: -195.810 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2130.697751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.697751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.846643 (E_RNA) where: Base-Base interactions energy: -1437.804 where: short stacking energy: -599.043 Base-Backbone interact. energy: -2.487 local terms energy: -694.556320 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -124.682 flat angles C4'-P-C4' energy: -142.678 flat angles P-C4'-P energy: -106.270 tors. eta vs tors. theta energy: -190.219 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2057.895642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.895642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.705369 (E_RNA) where: Base-Base interactions energy: -1399.837 where: short stacking energy: -583.990 Base-Backbone interact. energy: -2.384 local terms energy: -659.484240 where: bonds (distance) C4'-P energy: -120.511 bonds (distance) P-C4' energy: -120.019 flat angles C4'-P-C4' energy: -135.717 flat angles P-C4'-P energy: -88.614 tors. eta vs tors. theta energy: -194.623 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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1966.796939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.796939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.482585 (E_RNA) where: Base-Base interactions energy: -1392.744 where: short stacking energy: -560.373 Base-Backbone interact. energy: -1.328 local terms energy: -575.410464 where: bonds (distance) C4'-P energy: -107.853 bonds (distance) P-C4' energy: -98.334 flat angles C4'-P-C4' energy: -123.170 flat angles P-C4'-P energy: -67.186 tors. eta vs tors. theta energy: -178.867 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1835.710096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.710096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.111072 (E_RNA) where: Base-Base interactions energy: -1262.786 where: short stacking energy: -532.794 Base-Backbone interact. energy: 3.290 local terms energy: -580.614580 where: bonds (distance) C4'-P energy: -98.100 bonds (distance) P-C4' energy: -118.788 flat angles C4'-P-C4' energy: -112.962 flat angles P-C4'-P energy: -85.779 tors. eta vs tors. theta energy: -164.985 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: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1736.811497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.811497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.331208 (E_RNA) where: Base-Base interactions energy: -1212.265 where: short stacking energy: -503.411 Base-Backbone interact. energy: -2.304 local terms energy: -524.762914 where: bonds (distance) C4'-P energy: -80.702 bonds (distance) P-C4' energy: -91.226 flat angles C4'-P-C4' energy: -113.792 flat angles P-C4'-P energy: -70.689 tors. eta vs tors. theta energy: -168.354 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1656.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.836670 (E_RNA) where: Base-Base interactions energy: -1152.665 where: short stacking energy: -474.421 Base-Backbone interact. energy: 2.275 local terms energy: -510.446906 where: bonds (distance) C4'-P energy: -99.914 bonds (distance) P-C4' energy: -101.528 flat angles C4'-P-C4' energy: -112.652 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -135.474 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1558.559404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.559404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.321629 (E_RNA) where: Base-Base interactions energy: -1079.323 where: short stacking energy: -424.887 Base-Backbone interact. energy: 5.105 local terms energy: -488.103441 where: bonds (distance) C4'-P energy: -93.315 bonds (distance) P-C4' energy: -89.126 flat angles C4'-P-C4' energy: -116.174 flat angles P-C4'-P energy: -65.441 tors. eta vs tors. theta energy: -124.047 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1497.091658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.091658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.027254 (E_RNA) where: Base-Base interactions energy: -1003.426 where: short stacking energy: -381.679 Base-Backbone interact. energy: -3.797 local terms energy: -494.804344 where: bonds (distance) C4'-P energy: -88.541 bonds (distance) P-C4' energy: -107.033 flat angles C4'-P-C4' energy: -127.619 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -106.884 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2309.752403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.752403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.499878 (E_RNA) where: Base-Base interactions energy: -1581.454 where: short stacking energy: -657.612 Base-Backbone interact. energy: -3.437 local terms energy: -728.608554 where: bonds (distance) C4'-P energy: -122.753 bonds (distance) P-C4' energy: -132.865 flat angles C4'-P-C4' energy: -149.107 flat angles P-C4'-P energy: -108.877 tors. eta vs tors. theta energy: -215.006 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: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2171.851627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.851627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.020763 (E_RNA) where: Base-Base interactions energy: -1477.820 where: short stacking energy: -634.898 Base-Backbone interact. energy: -1.640 local terms energy: -694.560967 where: bonds (distance) C4'-P energy: -124.766 bonds (distance) P-C4' energy: -124.195 flat angles C4'-P-C4' energy: -143.502 flat angles P-C4'-P energy: -95.900 tors. eta vs tors. theta energy: -206.197 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2079.171697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.171697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.118258 (E_RNA) where: Base-Base interactions energy: -1416.775 where: short stacking energy: -588.087 Base-Backbone interact. energy: -3.067 local terms energy: -663.275714 where: bonds (distance) C4'-P energy: -124.924 bonds (distance) P-C4' energy: -129.871 flat angles C4'-P-C4' energy: -132.143 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -189.597 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2049.388851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.388851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.121587 (E_RNA) where: Base-Base interactions energy: -1443.253 where: short stacking energy: -579.255 Base-Backbone interact. energy: -1.859 local terms energy: -606.009758 where: bonds (distance) C4'-P energy: -89.197 bonds (distance) P-C4' energy: -123.996 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -177.314 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2007.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.989217 (E_RNA) where: Base-Base interactions energy: -1412.101 where: short stacking energy: -559.142 Base-Backbone interact. energy: -0.197 local terms energy: -596.690805 where: bonds (distance) C4'-P energy: -104.975 bonds (distance) P-C4' energy: -108.228 flat angles C4'-P-C4' energy: -133.348 flat angles P-C4'-P energy: -71.077 tors. eta vs tors. theta energy: -179.063 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1819.035460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.035460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.872513 (E_RNA) where: Base-Base interactions energy: -1232.176 where: short stacking energy: -484.706 Base-Backbone interact. energy: -2.652 local terms energy: -587.044761 where: bonds (distance) C4'-P energy: -120.074 bonds (distance) P-C4' energy: -103.907 flat angles C4'-P-C4' energy: -118.476 flat angles P-C4'-P energy: -83.671 tors. eta vs tors. theta energy: -160.916 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1758.983635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.983635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.017459 (E_RNA) where: Base-Base interactions energy: -1233.281 where: short stacking energy: -504.944 Base-Backbone interact. energy: 6.414 local terms energy: -535.150850 where: bonds (distance) C4'-P energy: -98.370 bonds (distance) P-C4' energy: -85.524 flat angles C4'-P-C4' energy: -126.968 flat angles P-C4'-P energy: -62.395 tors. eta vs tors. theta energy: -161.893 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1683.674595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.674595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.959057 (E_RNA) where: Base-Base interactions energy: -1143.541 where: short stacking energy: -482.803 Base-Backbone interact. energy: -2.450 local terms energy: -541.968416 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -101.120 flat angles C4'-P-C4' energy: -123.877 flat angles P-C4'-P energy: -72.830 tors. eta vs tors. theta energy: -149.341 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1543.567401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.567401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.220965 (E_RNA) where: Base-Base interactions energy: -1060.108 where: short stacking energy: -442.914 Base-Backbone interact. energy: -3.067 local terms energy: -486.046282 where: bonds (distance) C4'-P energy: -92.538 bonds (distance) P-C4' energy: -97.217 flat angles C4'-P-C4' energy: -111.746 flat angles P-C4'-P energy: -69.086 tors. eta vs tors. theta energy: -115.460 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1410.143758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.143758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.631065 (E_RNA) where: Base-Base interactions energy: -979.664 where: short stacking energy: -407.239 Base-Backbone interact. energy: -1.664 local terms energy: -440.302303 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -91.881 flat angles C4'-P-C4' energy: -100.643 flat angles P-C4'-P energy: -67.600 tors. eta vs tors. theta energy: -109.358 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2269.206359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.206359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.078820 (E_RNA) where: Base-Base interactions energy: -1568.714 where: short stacking energy: -645.762 Base-Backbone interact. energy: -0.812 local terms energy: -702.553133 where: bonds (distance) C4'-P energy: -114.249 bonds (distance) P-C4' energy: -125.420 flat angles C4'-P-C4' energy: -149.335 flat angles P-C4'-P energy: -99.193 tors. eta vs tors. theta energy: -214.356 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: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2209.190671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.190671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.324655 (E_RNA) where: Base-Base interactions energy: -1525.374 where: short stacking energy: -646.804 Base-Backbone interact. energy: -3.081 local terms energy: -683.869610 where: bonds (distance) C4'-P energy: -126.136 bonds (distance) P-C4' energy: -118.473 flat angles C4'-P-C4' energy: -138.873 flat angles P-C4'-P energy: -96.401 tors. eta vs tors. theta energy: -203.987 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: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2075.467187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.467187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.070870 (E_RNA) where: Base-Base interactions energy: -1456.679 where: short stacking energy: -592.600 Base-Backbone interact. energy: -3.088 local terms energy: -617.304322 where: bonds (distance) C4'-P energy: -107.302 bonds (distance) P-C4' energy: -107.846 flat angles C4'-P-C4' energy: -131.954 flat angles P-C4'-P energy: -81.914 tors. eta vs tors. theta energy: -188.288 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2050.968510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.968510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.847192 (E_RNA) where: Base-Base interactions energy: -1412.919 where: short stacking energy: -612.237 Base-Backbone interact. energy: -2.281 local terms energy: -637.647477 where: bonds (distance) C4'-P energy: -113.270 bonds (distance) P-C4' energy: -104.515 flat angles C4'-P-C4' energy: -132.626 flat angles P-C4'-P energy: -95.528 tors. eta vs tors. theta energy: -191.709 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: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1971.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.574739 (E_RNA) where: Base-Base interactions energy: -1353.546 where: short stacking energy: -541.194 Base-Backbone interact. energy: -0.546 local terms energy: -623.482794 where: bonds (distance) C4'-P energy: -109.574 bonds (distance) P-C4' energy: -98.653 flat angles C4'-P-C4' energy: -135.018 flat angles P-C4'-P energy: -99.480 tors. eta vs tors. theta energy: -180.758 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1794.875548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.875548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.765406 (E_RNA) where: Base-Base interactions energy: -1199.829 where: short stacking energy: -486.200 Base-Backbone interact. energy: -2.030 local terms energy: -596.906359 where: bonds (distance) C4'-P energy: -96.949 bonds (distance) P-C4' energy: -116.626 flat angles C4'-P-C4' energy: -126.217 flat angles P-C4'-P energy: -97.310 tors. eta vs tors. theta energy: -159.804 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1786.354234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.354234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.174012 (E_RNA) where: Base-Base interactions energy: -1211.527 where: short stacking energy: -503.402 Base-Backbone interact. energy: -0.511 local terms energy: -577.136294 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -109.825 flat angles C4'-P-C4' energy: -115.038 flat angles P-C4'-P energy: -80.840 tors. eta vs tors. theta energy: -161.415 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1634.938367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.938367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.175529 (E_RNA) where: Base-Base interactions energy: -1118.467 where: short stacking energy: -458.424 Base-Backbone interact. energy: 0.108 local terms energy: -520.817020 where: bonds (distance) C4'-P energy: -76.338 bonds (distance) P-C4' energy: -114.421 flat angles C4'-P-C4' energy: -124.395 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -132.479 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: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1581.320059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.320059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.341338 (E_RNA) where: Base-Base interactions energy: -1096.592 where: short stacking energy: -447.483 Base-Backbone interact. energy: 0.948 local terms energy: -489.696958 where: bonds (distance) C4'-P energy: -86.931 bonds (distance) P-C4' energy: -92.879 flat angles C4'-P-C4' energy: -109.083 flat angles P-C4'-P energy: -75.215 tors. eta vs tors. theta energy: -125.590 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1441.240057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.240057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.950367 (E_RNA) where: Base-Base interactions energy: -992.923 where: short stacking energy: -401.136 Base-Backbone interact. energy: 1.668 local terms energy: -454.695444 where: bonds (distance) C4'-P energy: -84.789 bonds (distance) P-C4' energy: -109.521 flat angles C4'-P-C4' energy: -81.877 flat angles P-C4'-P energy: -64.290 tors. eta vs tors. theta energy: -114.217 Dist. restrs. and SS energy: 4.710 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2279.525978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.525978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.356116 (E_RNA) where: Base-Base interactions energy: -1571.775 where: short stacking energy: -651.305 Base-Backbone interact. energy: -2.892 local terms energy: -708.689492 where: bonds (distance) C4'-P energy: -128.616 bonds (distance) P-C4' energy: -124.635 flat angles C4'-P-C4' energy: -136.288 flat angles P-C4'-P energy: -104.383 tors. eta vs tors. theta energy: -214.767 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2158.215689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.215689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.538502 (E_RNA) where: Base-Base interactions energy: -1495.316 where: short stacking energy: -630.280 Base-Backbone interact. energy: -1.419 local terms energy: -666.803694 where: bonds (distance) C4'-P energy: -112.466 bonds (distance) P-C4' energy: -113.640 flat angles C4'-P-C4' energy: -136.004 flat angles P-C4'-P energy: -96.696 tors. eta vs tors. theta energy: -207.997 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2102.205586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.205586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.646168 (E_RNA) where: Base-Base interactions energy: -1448.206 where: short stacking energy: -616.422 Base-Backbone interact. energy: -1.929 local terms energy: -656.510955 where: bonds (distance) C4'-P energy: -111.268 bonds (distance) P-C4' energy: -115.118 flat angles C4'-P-C4' energy: -141.205 flat angles P-C4'-P energy: -90.319 tors. eta vs tors. theta energy: -198.601 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2044.952635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.952635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.856641 (E_RNA) where: Base-Base interactions energy: -1400.686 where: short stacking energy: -583.015 Base-Backbone interact. energy: -4.020 local terms energy: -642.151339 where: bonds (distance) C4'-P energy: -105.777 bonds (distance) P-C4' energy: -120.751 flat angles C4'-P-C4' energy: -132.159 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -194.827 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1953.508078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.508078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.833446 (E_RNA) where: Base-Base interactions energy: -1374.704 where: short stacking energy: -590.898 Base-Backbone interact. energy: -2.168 local terms energy: -579.961530 where: bonds (distance) C4'-P energy: -104.455 bonds (distance) P-C4' energy: -83.167 flat angles C4'-P-C4' energy: -124.380 flat angles P-C4'-P energy: -83.310 tors. eta vs tors. theta energy: -184.649 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: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1859.758742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.758742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.962529 (E_RNA) where: Base-Base interactions energy: -1284.972 where: short stacking energy: -526.127 Base-Backbone interact. energy: 4.237 local terms energy: -585.227515 where: bonds (distance) C4'-P energy: -109.730 bonds (distance) P-C4' energy: -96.312 flat angles C4'-P-C4' energy: -139.672 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -169.458 Dist. restrs. and SS energy: 6.204 (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: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1796.842929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.842929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.438195 (E_RNA) where: Base-Base interactions energy: -1247.771 where: short stacking energy: -516.666 Base-Backbone interact. energy: -2.141 local terms energy: -550.526494 where: bonds (distance) C4'-P energy: -107.714 bonds (distance) P-C4' energy: -91.853 flat angles C4'-P-C4' energy: -113.012 flat angles P-C4'-P energy: -75.802 tors. eta vs tors. theta energy: -162.145 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1627.315137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.315137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.417410 (E_RNA) where: Base-Base interactions energy: -1123.674 where: short stacking energy: -477.862 Base-Backbone interact. energy: -1.781 local terms energy: -505.962670 where: bonds (distance) C4'-P energy: -96.500 bonds (distance) P-C4' energy: -86.820 flat angles C4'-P-C4' energy: -118.976 flat angles P-C4'-P energy: -61.819 tors. eta vs tors. theta energy: -141.847 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: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1581.644367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.644367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.370315 (E_RNA) where: Base-Base interactions energy: -1095.729 where: short stacking energy: -454.944 Base-Backbone interact. energy: -1.565 local terms energy: -487.076676 where: bonds (distance) C4'-P energy: -105.153 bonds (distance) P-C4' energy: -91.686 flat angles C4'-P-C4' energy: -108.069 flat angles P-C4'-P energy: -54.297 tors. eta vs tors. theta energy: -127.872 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: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1531.391660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.391660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.634264 (E_RNA) where: Base-Base interactions energy: -1053.615 where: short stacking energy: -420.573 Base-Backbone interact. energy: -1.841 local terms energy: -484.178276 where: bonds (distance) C4'-P energy: -102.031 bonds (distance) P-C4' energy: -91.411 flat angles C4'-P-C4' energy: -108.867 flat angles P-C4'-P energy: -66.332 tors. eta vs tors. theta energy: -115.537 Dist. restrs. and SS energy: 8.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2287.390924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.390924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.693717 (E_RNA) where: Base-Base interactions energy: -1589.675 where: short stacking energy: -648.671 Base-Backbone interact. energy: -4.073 local terms energy: -697.945426 where: bonds (distance) C4'-P energy: -123.857 bonds (distance) P-C4' energy: -113.297 flat angles C4'-P-C4' energy: -142.387 flat angles P-C4'-P energy: -106.439 tors. eta vs tors. theta energy: -211.966 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2180.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.968384 (E_RNA) where: Base-Base interactions energy: -1503.243 where: short stacking energy: -646.157 Base-Backbone interact. energy: -0.653 local terms energy: -679.072591 where: bonds (distance) C4'-P energy: -113.675 bonds (distance) P-C4' energy: -126.190 flat angles C4'-P-C4' energy: -141.243 flat angles P-C4'-P energy: -92.840 tors. eta vs tors. theta energy: -205.126 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: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2100.657460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.657460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.532173 (E_RNA) where: Base-Base interactions energy: -1442.211 where: short stacking energy: -601.083 Base-Backbone interact. energy: -2.919 local terms energy: -658.402257 where: bonds (distance) C4'-P energy: -113.979 bonds (distance) P-C4' energy: -129.891 flat angles C4'-P-C4' energy: -140.277 flat angles P-C4'-P energy: -88.866 tors. eta vs tors. theta energy: -185.388 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2024.988031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.988031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.704164 (E_RNA) where: Base-Base interactions energy: -1404.851 where: short stacking energy: -603.361 Base-Backbone interact. energy: -0.293 local terms energy: -623.559860 where: bonds (distance) C4'-P energy: -114.112 bonds (distance) P-C4' energy: -122.935 flat angles C4'-P-C4' energy: -128.461 flat angles P-C4'-P energy: -79.733 tors. eta vs tors. theta energy: -178.320 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1954.120967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.120967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.619513 (E_RNA) where: Base-Base interactions energy: -1383.392 where: short stacking energy: -560.464 Base-Backbone interact. energy: 0.996 local terms energy: -577.224168 where: bonds (distance) C4'-P energy: -83.611 bonds (distance) P-C4' energy: -99.877 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -87.902 tors. eta vs tors. theta energy: -180.905 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1882.354084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.354084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.832390 (E_RNA) where: Base-Base interactions energy: -1312.927 where: short stacking energy: -546.823 Base-Backbone interact. energy: -0.415 local terms energy: -574.490473 where: bonds (distance) C4'-P energy: -110.443 bonds (distance) P-C4' energy: -100.509 flat angles C4'-P-C4' energy: -123.982 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -171.254 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1827.782240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.782240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.416698 (E_RNA) where: Base-Base interactions energy: -1262.584 where: short stacking energy: -521.892 Base-Backbone interact. energy: -1.181 local terms energy: -567.651482 where: bonds (distance) C4'-P energy: -109.265 bonds (distance) P-C4' energy: -112.665 flat angles C4'-P-C4' energy: -105.611 flat angles P-C4'-P energy: -72.670 tors. eta vs tors. theta energy: -167.441 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: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1646.619867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.619867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.316910 (E_RNA) where: Base-Base interactions energy: -1127.793 where: short stacking energy: -490.255 Base-Backbone interact. energy: -2.460 local terms energy: -519.063595 where: bonds (distance) C4'-P energy: -99.730 bonds (distance) P-C4' energy: -77.922 flat angles C4'-P-C4' energy: -105.542 flat angles P-C4'-P energy: -77.191 tors. eta vs tors. theta energy: -158.679 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: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1565.279096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.279096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.350745 (E_RNA) where: Base-Base interactions energy: -1045.230 where: short stacking energy: -434.418 Base-Backbone interact. energy: 0.820 local terms energy: -522.940400 where: bonds (distance) C4'-P energy: -105.082 bonds (distance) P-C4' energy: -99.624 flat angles C4'-P-C4' energy: -111.465 flat angles P-C4'-P energy: -70.983 tors. eta vs tors. theta energy: -135.786 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1512.715204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.715204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.998987 (E_RNA) where: Base-Base interactions energy: -1064.285 where: short stacking energy: -452.617 Base-Backbone interact. energy: -2.142 local terms energy: -458.572343 where: bonds (distance) C4'-P energy: -81.353 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -104.372 flat angles P-C4'-P energy: -69.850 tors. eta vs tors. theta energy: -129.378 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2286.943159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.943159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.232740 (E_RNA) where: Base-Base interactions energy: -1581.613 where: short stacking energy: -653.738 Base-Backbone interact. energy: -2.136 local terms energy: -709.483290 where: bonds (distance) C4'-P energy: -121.462 bonds (distance) P-C4' energy: -127.404 flat angles C4'-P-C4' energy: -149.378 flat angles P-C4'-P energy: -98.532 tors. eta vs tors. theta energy: -212.706 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2165.491127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.491127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.385614 (E_RNA) where: Base-Base interactions energy: -1466.943 where: short stacking energy: -632.637 Base-Backbone interact. energy: -1.592 local terms energy: -698.850461 where: bonds (distance) C4'-P energy: -123.595 bonds (distance) P-C4' energy: -123.654 flat angles C4'-P-C4' energy: -143.169 flat angles P-C4'-P energy: -99.166 tors. eta vs tors. theta energy: -209.266 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2079.187217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.187217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.352027 (E_RNA) where: Base-Base interactions energy: -1438.454 where: short stacking energy: -606.008 Base-Backbone interact. energy: -1.856 local terms energy: -641.041667 where: bonds (distance) C4'-P energy: -113.309 bonds (distance) P-C4' energy: -111.368 flat angles C4'-P-C4' energy: -135.859 flat angles P-C4'-P energy: -94.471 tors. eta vs tors. theta energy: -186.034 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: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2063.234174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.234174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.705586 (E_RNA) where: Base-Base interactions energy: -1447.268 where: short stacking energy: -599.390 Base-Backbone interact. energy: -0.806 local terms energy: -618.631131 where: bonds (distance) C4'-P energy: -105.805 bonds (distance) P-C4' energy: -106.617 flat angles C4'-P-C4' energy: -136.360 flat angles P-C4'-P energy: -81.986 tors. eta vs tors. theta energy: -187.862 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: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1964.659806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.659806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.862401 (E_RNA) where: Base-Base interactions energy: -1367.992 where: short stacking energy: -582.429 Base-Backbone interact. energy: 4.199 local terms energy: -603.069275 where: bonds (distance) C4'-P energy: -87.586 bonds (distance) P-C4' energy: -111.394 flat angles C4'-P-C4' energy: -139.220 flat angles P-C4'-P energy: -85.103 tors. eta vs tors. theta energy: -179.766 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: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1841.961060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.961060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.089503 (E_RNA) where: Base-Base interactions energy: -1275.172 where: short stacking energy: -539.032 Base-Backbone interact. energy: -1.186 local terms energy: -568.731389 where: bonds (distance) C4'-P energy: -95.084 bonds (distance) P-C4' energy: -114.226 flat angles C4'-P-C4' energy: -127.259 flat angles P-C4'-P energy: -68.850 tors. eta vs tors. theta energy: -163.314 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1744.546186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.546186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.607680 (E_RNA) where: Base-Base interactions energy: -1181.306 where: short stacking energy: -495.761 Base-Backbone interact. energy: -1.558 local terms energy: -563.743832 where: bonds (distance) C4'-P energy: -89.781 bonds (distance) P-C4' energy: -112.976 flat angles C4'-P-C4' energy: -116.101 flat angles P-C4'-P energy: -80.985 tors. eta vs tors. theta energy: -163.901 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: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1668.378179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.378179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.390623 (E_RNA) where: Base-Base interactions energy: -1140.468 where: short stacking energy: -470.329 Base-Backbone interact. energy: -3.131 local terms energy: -531.792072 where: bonds (distance) C4'-P energy: -89.899 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -112.677 flat angles P-C4'-P energy: -64.339 tors. eta vs tors. theta energy: -141.322 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1633.553044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.553044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.861080 (E_RNA) where: Base-Base interactions energy: -1149.550 where: short stacking energy: -450.905 Base-Backbone interact. energy: -2.009 local terms energy: -484.302147 where: bonds (distance) C4'-P energy: -80.545 bonds (distance) P-C4' energy: -96.868 flat angles C4'-P-C4' energy: -112.611 flat angles P-C4'-P energy: -65.504 tors. eta vs tors. theta energy: -128.773 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1489.220459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.220459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.234818 (E_RNA) where: Base-Base interactions energy: -1015.718 where: short stacking energy: -395.282 Base-Backbone interact. energy: -0.864 local terms energy: -476.653272 where: bonds (distance) C4'-P energy: -90.931 bonds (distance) P-C4' energy: -87.140 flat angles C4'-P-C4' energy: -99.963 flat angles P-C4'-P energy: -71.937 tors. eta vs tors. theta energy: -126.681 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2267.082651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.082651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.771180 (E_RNA) where: Base-Base interactions energy: -1586.014 where: short stacking energy: -650.908 Base-Backbone interact. energy: 0.905 local terms energy: -685.662316 where: bonds (distance) C4'-P energy: -125.710 bonds (distance) P-C4' energy: -112.815 flat angles C4'-P-C4' energy: -142.918 flat angles P-C4'-P energy: -98.792 tors. eta vs tors. theta energy: -205.428 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: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2189.524707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.524707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.051583 (E_RNA) where: Base-Base interactions energy: -1492.606 where: short stacking energy: -634.425 Base-Backbone interact. energy: -1.323 local terms energy: -697.123146 where: bonds (distance) C4'-P energy: -119.107 bonds (distance) P-C4' energy: -123.191 flat angles C4'-P-C4' energy: -149.565 flat angles P-C4'-P energy: -96.525 tors. eta vs tors. theta energy: -208.735 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2108.873758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.873758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.528424 (E_RNA) where: Base-Base interactions energy: -1464.036 where: short stacking energy: -615.865 Base-Backbone interact. energy: -3.453 local terms energy: -644.039576 where: bonds (distance) C4'-P energy: -116.177 bonds (distance) P-C4' energy: -117.953 flat angles C4'-P-C4' energy: -138.039 flat angles P-C4'-P energy: -77.687 tors. eta vs tors. theta energy: -194.183 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2070.740478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.740478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.008427 (E_RNA) where: Base-Base interactions energy: -1428.170 where: short stacking energy: -590.635 Base-Backbone interact. energy: -1.008 local terms energy: -642.830687 where: bonds (distance) C4'-P energy: -102.468 bonds (distance) P-C4' energy: -130.645 flat angles C4'-P-C4' energy: -128.640 flat angles P-C4'-P energy: -94.226 tors. eta vs tors. theta energy: -186.851 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1940.419777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.419777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.571695 (E_RNA) where: Base-Base interactions energy: -1346.337 where: short stacking energy: -575.740 Base-Backbone interact. energy: -0.772 local terms energy: -598.462623 where: bonds (distance) C4'-P energy: -112.399 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -128.182 flat angles P-C4'-P energy: -77.620 tors. eta vs tors. theta energy: -169.986 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1807.524887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.524887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.079817 (E_RNA) where: Base-Base interactions energy: -1220.736 where: short stacking energy: -525.151 Base-Backbone interact. energy: 0.858 local terms energy: -591.202031 where: bonds (distance) C4'-P energy: -107.183 bonds (distance) P-C4' energy: -103.853 flat angles C4'-P-C4' energy: -127.632 flat angles P-C4'-P energy: -88.642 tors. eta vs tors. theta energy: -163.891 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1727.485662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.485662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.490653 (E_RNA) where: Base-Base interactions energy: -1159.988 where: short stacking energy: -476.837 Base-Backbone interact. energy: 1.057 local terms energy: -574.559651 where: bonds (distance) C4'-P energy: -103.455 bonds (distance) P-C4' energy: -124.566 flat angles C4'-P-C4' energy: -111.194 flat angles P-C4'-P energy: -81.926 tors. eta vs tors. theta energy: -153.418 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: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1736.125946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.125946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.694365 (E_RNA) where: Base-Base interactions energy: -1182.094 where: short stacking energy: -495.678 Base-Backbone interact. energy: -0.099 local terms energy: -558.501510 where: bonds (distance) C4'-P energy: -94.131 bonds (distance) P-C4' energy: -103.454 flat angles C4'-P-C4' energy: -123.507 flat angles P-C4'-P energy: -74.797 tors. eta vs tors. theta energy: -162.613 Dist. restrs. and SS energy: 4.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1491.073998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.073998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.165425 (E_RNA) where: Base-Base interactions energy: -1006.847 where: short stacking energy: -410.935 Base-Backbone interact. energy: -3.816 local terms energy: -487.502679 where: bonds (distance) C4'-P energy: -74.713 bonds (distance) P-C4' energy: -113.038 flat angles C4'-P-C4' energy: -109.593 flat angles P-C4'-P energy: -73.673 tors. eta vs tors. theta energy: -116.485 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1510.220586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.220586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.903437 (E_RNA) where: Base-Base interactions energy: -1051.603 where: short stacking energy: -427.143 Base-Backbone interact. energy: 1.999 local terms energy: -472.299802 where: bonds (distance) C4'-P energy: -87.561 bonds (distance) P-C4' energy: -91.681 flat angles C4'-P-C4' energy: -106.691 flat angles P-C4'-P energy: -63.300 tors. eta vs tors. theta energy: -123.067 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2306.379785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.379785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.254005 (E_RNA) where: Base-Base interactions energy: -1596.836 where: short stacking energy: -670.661 Base-Backbone interact. energy: -1.859 local terms energy: -709.558668 where: bonds (distance) C4'-P energy: -126.409 bonds (distance) P-C4' energy: -122.824 flat angles C4'-P-C4' energy: -140.364 flat angles P-C4'-P energy: -104.758 tors. eta vs tors. theta energy: -215.203 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: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2194.476896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.476896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.708169 (E_RNA) where: Base-Base interactions energy: -1495.734 where: short stacking energy: -665.439 Base-Backbone interact. energy: -0.850 local terms energy: -703.123548 where: bonds (distance) C4'-P energy: -119.851 bonds (distance) P-C4' energy: -125.745 flat angles C4'-P-C4' energy: -145.669 flat angles P-C4'-P energy: -106.826 tors. eta vs tors. theta energy: -205.032 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: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2159.631486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.631486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.673323 (E_RNA) where: Base-Base interactions energy: -1523.146 where: short stacking energy: -628.110 Base-Backbone interact. energy: 0.499 local terms energy: -639.025996 where: bonds (distance) C4'-P energy: -104.808 bonds (distance) P-C4' energy: -111.002 flat angles C4'-P-C4' energy: -134.859 flat angles P-C4'-P energy: -92.316 tors. eta vs tors. theta energy: -196.041 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: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2072.585750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.585750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.809403 (E_RNA) where: Base-Base interactions energy: -1412.097 where: short stacking energy: -608.045 Base-Backbone interact. energy: -1.276 local terms energy: -663.436541 where: bonds (distance) C4'-P energy: -121.685 bonds (distance) P-C4' energy: -122.427 flat angles C4'-P-C4' energy: -134.815 flat angles P-C4'-P energy: -87.111 tors. eta vs tors. theta energy: -197.398 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1984.623880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.623880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.893434 (E_RNA) where: Base-Base interactions energy: -1369.451 where: short stacking energy: -553.836 Base-Backbone interact. energy: -2.264 local terms energy: -614.178615 where: bonds (distance) C4'-P energy: -102.266 bonds (distance) P-C4' energy: -114.604 flat angles C4'-P-C4' energy: -142.907 flat angles P-C4'-P energy: -84.452 tors. eta vs tors. theta energy: -169.951 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1844.842786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.842786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.362441 (E_RNA) where: Base-Base interactions energy: -1266.893 where: short stacking energy: -530.018 Base-Backbone interact. energy: -0.983 local terms energy: -581.486201 where: bonds (distance) C4'-P energy: -117.278 bonds (distance) P-C4' energy: -100.484 flat angles C4'-P-C4' energy: -128.631 flat angles P-C4'-P energy: -79.160 tors. eta vs tors. theta energy: -155.934 Dist. restrs. and SS energy: 4.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1798.211801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.211801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.428932 (E_RNA) where: Base-Base interactions energy: -1258.287 where: short stacking energy: -503.239 Base-Backbone interact. energy: 0.510 local terms energy: -544.651687 where: bonds (distance) C4'-P energy: -95.497 bonds (distance) P-C4' energy: -94.715 flat angles C4'-P-C4' energy: -123.937 flat angles P-C4'-P energy: -67.586 tors. eta vs tors. theta energy: -162.917 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1669.065299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.065299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.796970 (E_RNA) where: Base-Base interactions energy: -1160.464 where: short stacking energy: -500.428 Base-Backbone interact. energy: -0.196 local terms energy: -511.136834 where: bonds (distance) C4'-P energy: -96.555 bonds (distance) P-C4' energy: -81.455 flat angles C4'-P-C4' energy: -119.093 flat angles P-C4'-P energy: -67.795 tors. eta vs tors. theta energy: -146.238 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1553.652384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.652384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.607041 (E_RNA) where: Base-Base interactions energy: -1009.597 where: short stacking energy: -435.934 Base-Backbone interact. energy: -2.618 local terms energy: -549.392421 where: bonds (distance) C4'-P energy: -114.949 bonds (distance) P-C4' energy: -105.792 flat angles C4'-P-C4' energy: -119.529 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -131.558 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1491.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.433022 (E_RNA) where: Base-Base interactions energy: -1024.395 where: short stacking energy: -408.958 Base-Backbone interact. energy: -2.890 local terms energy: -476.148636 where: bonds (distance) C4'-P energy: -96.479 bonds (distance) P-C4' energy: -63.204 flat angles C4'-P-C4' energy: -118.391 flat angles P-C4'-P energy: -80.095 tors. eta vs tors. theta energy: -117.979 Dist. restrs. and SS energy: 11.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2279.367467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.367467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.690657 (E_RNA) where: Base-Base interactions energy: -1581.931 where: short stacking energy: -663.170 Base-Backbone interact. energy: -0.262 local terms energy: -700.498128 where: bonds (distance) C4'-P energy: -131.115 bonds (distance) P-C4' energy: -116.405 flat angles C4'-P-C4' energy: -140.145 flat angles P-C4'-P energy: -104.581 tors. eta vs tors. theta energy: -208.252 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2162.942857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.942857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.382321 (E_RNA) where: Base-Base interactions energy: -1475.576 where: short stacking energy: -642.171 Base-Backbone interact. energy: -4.136 local terms energy: -684.670479 where: bonds (distance) C4'-P energy: -126.398 bonds (distance) P-C4' energy: -111.000 flat angles C4'-P-C4' energy: -142.364 flat angles P-C4'-P energy: -99.226 tors. eta vs tors. theta energy: -205.683 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2145.665626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.665626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.593428 (E_RNA) where: Base-Base interactions energy: -1467.925 where: short stacking energy: -637.073 Base-Backbone interact. energy: -1.858 local terms energy: -678.809948 where: bonds (distance) C4'-P energy: -119.976 bonds (distance) P-C4' energy: -118.452 flat angles C4'-P-C4' energy: -135.069 flat angles P-C4'-P energy: -102.204 tors. eta vs tors. theta energy: -203.110 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2069.972843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.972843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.626538 (E_RNA) where: Base-Base interactions energy: -1408.878 where: short stacking energy: -604.231 Base-Backbone interact. energy: -2.658 local terms energy: -661.090715 where: bonds (distance) C4'-P energy: -114.118 bonds (distance) P-C4' energy: -115.353 flat angles C4'-P-C4' energy: -142.444 flat angles P-C4'-P energy: -92.893 tors. eta vs tors. theta energy: -196.282 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1963.079381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.079381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.008192 (E_RNA) where: Base-Base interactions energy: -1393.292 where: short stacking energy: -555.118 Base-Backbone interact. energy: 0.067 local terms energy: -573.782917 where: bonds (distance) C4'-P energy: -82.877 bonds (distance) P-C4' energy: -113.642 flat angles C4'-P-C4' energy: -124.704 flat angles P-C4'-P energy: -79.341 tors. eta vs tors. theta energy: -173.219 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1809.501146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.501146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.185074 (E_RNA) where: Base-Base interactions energy: -1270.078 where: short stacking energy: -537.819 Base-Backbone interact. energy: -1.497 local terms energy: -540.610327 where: bonds (distance) C4'-P energy: -120.170 bonds (distance) P-C4' energy: -87.858 flat angles C4'-P-C4' energy: -112.316 flat angles P-C4'-P energy: -64.234 tors. eta vs tors. theta energy: -156.032 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1788.702629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.702629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.871664 (E_RNA) where: Base-Base interactions energy: -1237.637 where: short stacking energy: -516.017 Base-Backbone interact. energy: -2.705 local terms energy: -550.529934 where: bonds (distance) C4'-P energy: -99.413 bonds (distance) P-C4' energy: -100.893 flat angles C4'-P-C4' energy: -117.807 flat angles P-C4'-P energy: -69.416 tors. eta vs tors. theta energy: -163.002 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: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1647.658105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.658105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.924052 (E_RNA) where: Base-Base interactions energy: -1110.226 where: short stacking energy: -486.118 Base-Backbone interact. energy: 2.048 local terms energy: -543.746011 where: bonds (distance) C4'-P energy: -99.066 bonds (distance) P-C4' energy: -97.928 flat angles C4'-P-C4' energy: -106.895 flat angles P-C4'-P energy: -81.186 tors. eta vs tors. theta energy: -158.670 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1535.741286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.741286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.847331 (E_RNA) where: Base-Base interactions energy: -1075.212 where: short stacking energy: -463.210 Base-Backbone interact. energy: 1.824 local terms energy: -478.458623 where: bonds (distance) C4'-P energy: -101.505 bonds (distance) P-C4' energy: -91.898 flat angles C4'-P-C4' energy: -108.027 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -121.893 Dist. restrs. and SS energy: 16.106 (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: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1556.821032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.821032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.063931 (E_RNA) where: Base-Base interactions energy: -1065.403 where: short stacking energy: -443.121 Base-Backbone interact. energy: -0.012 local terms energy: -495.649421 where: bonds (distance) C4'-P energy: -109.714 bonds (distance) P-C4' energy: -89.179 flat angles C4'-P-C4' energy: -108.150 flat angles P-C4'-P energy: -67.486 tors. eta vs tors. theta energy: -121.120 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2263.265491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.265491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.869389 (E_RNA) where: Base-Base interactions energy: -1579.665 where: short stacking energy: -644.404 Base-Backbone interact. energy: -2.605 local terms energy: -683.599517 where: bonds (distance) C4'-P energy: -121.083 bonds (distance) P-C4' energy: -128.192 flat angles C4'-P-C4' energy: -138.785 flat angles P-C4'-P energy: -88.001 tors. eta vs tors. theta energy: -207.538 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2180.391800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.391800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.782920 (E_RNA) where: Base-Base interactions energy: -1474.292 where: short stacking energy: -645.123 Base-Backbone interact. energy: 0.708 local terms energy: -710.198744 where: bonds (distance) C4'-P energy: -113.486 bonds (distance) P-C4' energy: -137.140 flat angles C4'-P-C4' energy: -145.603 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -213.530 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2114.325869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.325869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.659590 (E_RNA) where: Base-Base interactions energy: -1458.370 where: short stacking energy: -609.068 Base-Backbone interact. energy: -2.724 local terms energy: -656.565777 where: bonds (distance) C4'-P energy: -112.030 bonds (distance) P-C4' energy: -123.589 flat angles C4'-P-C4' energy: -137.646 flat angles P-C4'-P energy: -80.992 tors. eta vs tors. theta energy: -202.309 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: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2081.988984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.988984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.566304 (E_RNA) where: Base-Base interactions energy: -1449.208 where: short stacking energy: -598.773 Base-Backbone interact. energy: -1.053 local terms energy: -634.305043 where: bonds (distance) C4'-P energy: -116.175 bonds (distance) P-C4' energy: -106.434 flat angles C4'-P-C4' energy: -133.146 flat angles P-C4'-P energy: -80.412 tors. eta vs tors. theta energy: -198.138 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1995.252350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.252350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.320083 (E_RNA) where: Base-Base interactions energy: -1382.411 where: short stacking energy: -578.788 Base-Backbone interact. energy: 0.357 local terms energy: -620.265563 where: bonds (distance) C4'-P energy: -90.977 bonds (distance) P-C4' energy: -121.602 flat angles C4'-P-C4' energy: -133.570 flat angles P-C4'-P energy: -86.400 tors. eta vs tors. theta energy: -187.717 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1810.299386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.299386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.728870 (E_RNA) where: Base-Base interactions energy: -1231.967 where: short stacking energy: -504.767 Base-Backbone interact. energy: -1.856 local terms energy: -578.905839 where: bonds (distance) C4'-P energy: -119.901 bonds (distance) P-C4' energy: -112.412 flat angles C4'-P-C4' energy: -121.576 flat angles P-C4'-P energy: -72.270 tors. eta vs tors. theta energy: -152.748 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1732.083869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.083869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.196127 (E_RNA) where: Base-Base interactions energy: -1181.570 where: short stacking energy: -495.532 Base-Backbone interact. energy: -1.973 local terms energy: -550.653813 where: bonds (distance) C4'-P energy: -95.818 bonds (distance) P-C4' energy: -106.879 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -69.176 tors. eta vs tors. theta energy: -159.818 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1635.246455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.246455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.475570 (E_RNA) where: Base-Base interactions energy: -1110.788 where: short stacking energy: -480.344 Base-Backbone interact. energy: -1.061 local terms energy: -528.626183 where: bonds (distance) C4'-P energy: -86.468 bonds (distance) P-C4' energy: -123.157 flat angles C4'-P-C4' energy: -108.390 flat angles P-C4'-P energy: -77.330 tors. eta vs tors. theta energy: -133.282 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1534.353813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.353813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.209125 (E_RNA) where: Base-Base interactions energy: -1070.310 where: short stacking energy: -428.593 Base-Backbone interact. energy: -0.786 local terms energy: -478.112860 where: bonds (distance) C4'-P energy: -97.342 bonds (distance) P-C4' energy: -108.476 flat angles C4'-P-C4' energy: -94.453 flat angles P-C4'-P energy: -74.193 tors. eta vs tors. theta energy: -103.649 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1492.029183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.029183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.467145 (E_RNA) where: Base-Base interactions energy: -1024.768 where: short stacking energy: -423.425 Base-Backbone interact. energy: 2.745 local terms energy: -480.444346 where: bonds (distance) C4'-P energy: -92.020 bonds (distance) P-C4' energy: -88.960 flat angles C4'-P-C4' energy: -116.554 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -120.201 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2284.628151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.628151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.105684 (E_RNA) where: Base-Base interactions energy: -1569.305 where: short stacking energy: -653.869 Base-Backbone interact. energy: -3.322 local terms energy: -715.478881 where: bonds (distance) C4'-P energy: -126.077 bonds (distance) P-C4' energy: -126.112 flat angles C4'-P-C4' energy: -155.714 flat angles P-C4'-P energy: -104.589 tors. eta vs tors. theta energy: -202.987 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: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2188.013294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.013294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.326235 (E_RNA) where: Base-Base interactions energy: -1493.110 where: short stacking energy: -630.657 Base-Backbone interact. energy: -4.458 local terms energy: -692.757977 where: bonds (distance) C4'-P energy: -112.687 bonds (distance) P-C4' energy: -126.585 flat angles C4'-P-C4' energy: -146.356 flat angles P-C4'-P energy: -95.226 tors. eta vs tors. theta energy: -211.904 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2122.556078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.556078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.794946 (E_RNA) where: Base-Base interactions energy: -1460.085 where: short stacking energy: -605.730 Base-Backbone interact. energy: -2.702 local terms energy: -662.008290 where: bonds (distance) C4'-P energy: -118.594 bonds (distance) P-C4' energy: -122.524 flat angles C4'-P-C4' energy: -120.710 flat angles P-C4'-P energy: -95.957 tors. eta vs tors. theta energy: -204.223 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2032.195625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.195625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.363265 (E_RNA) where: Base-Base interactions energy: -1403.864 where: short stacking energy: -596.935 Base-Backbone interact. energy: -3.599 local terms energy: -627.900892 where: bonds (distance) C4'-P energy: -105.693 bonds (distance) P-C4' energy: -111.961 flat angles C4'-P-C4' energy: -125.837 flat angles P-C4'-P energy: -96.690 tors. eta vs tors. theta energy: -187.720 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1969.312754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.312754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.782580 (E_RNA) where: Base-Base interactions energy: -1344.505 where: short stacking energy: -550.086 Base-Backbone interact. energy: -3.390 local terms energy: -625.887617 where: bonds (distance) C4'-P energy: -115.408 bonds (distance) P-C4' energy: -115.697 flat angles C4'-P-C4' energy: -128.338 flat angles P-C4'-P energy: -93.734 tors. eta vs tors. theta energy: -172.710 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1811.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.394311 (E_RNA) where: Base-Base interactions energy: -1252.328 where: short stacking energy: -533.845 Base-Backbone interact. energy: -0.267 local terms energy: -561.799498 where: bonds (distance) C4'-P energy: -104.613 bonds (distance) P-C4' energy: -108.748 flat angles C4'-P-C4' energy: -121.228 flat angles P-C4'-P energy: -72.889 tors. eta vs tors. theta energy: -154.322 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1722.340205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.340205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.833189 (E_RNA) where: Base-Base interactions energy: -1189.857 where: short stacking energy: -491.743 Base-Backbone interact. energy: 0.435 local terms energy: -534.411593 where: bonds (distance) C4'-P energy: -94.151 bonds (distance) P-C4' energy: -97.333 flat angles C4'-P-C4' energy: -121.306 flat angles P-C4'-P energy: -74.009 tors. eta vs tors. theta energy: -147.613 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: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1672.098117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.098117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.005231 (E_RNA) where: Base-Base interactions energy: -1149.296 where: short stacking energy: -438.770 Base-Backbone interact. energy: -2.346 local terms energy: -523.363340 where: bonds (distance) C4'-P energy: -89.753 bonds (distance) P-C4' energy: -108.600 flat angles C4'-P-C4' energy: -110.220 flat angles P-C4'-P energy: -75.777 tors. eta vs tors. theta energy: -139.013 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1543.774965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.774965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.548889 (E_RNA) where: Base-Base interactions energy: -1049.213 where: short stacking energy: -424.155 Base-Backbone interact. energy: -4.154 local terms energy: -492.182546 where: bonds (distance) C4'-P energy: -94.111 bonds (distance) P-C4' energy: -107.902 flat angles C4'-P-C4' energy: -106.180 flat angles P-C4'-P energy: -69.163 tors. eta vs tors. theta energy: -114.826 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1497.296276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.296276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.180695 (E_RNA) where: Base-Base interactions energy: -1024.481 where: short stacking energy: -421.056 Base-Backbone interact. energy: -2.453 local terms energy: -476.246607 where: bonds (distance) C4'-P energy: -88.309 bonds (distance) P-C4' energy: -97.242 flat angles C4'-P-C4' energy: -105.500 flat angles P-C4'-P energy: -67.739 tors. eta vs tors. theta energy: -117.456 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: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2262.227935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.227935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.043503 (E_RNA) where: Base-Base interactions energy: -1581.014 where: short stacking energy: -656.378 Base-Backbone interact. energy: -1.920 local terms energy: -682.109973 where: bonds (distance) C4'-P energy: -110.507 bonds (distance) P-C4' energy: -121.431 flat angles C4'-P-C4' energy: -146.661 flat angles P-C4'-P energy: -95.895 tors. eta vs tors. theta energy: -207.616 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2167.699226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.699226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.581972 (E_RNA) where: Base-Base interactions energy: -1494.363 where: short stacking energy: -647.309 Base-Backbone interact. energy: 0.014 local terms energy: -679.233092 where: bonds (distance) C4'-P energy: -125.169 bonds (distance) P-C4' energy: -96.789 flat angles C4'-P-C4' energy: -143.870 flat angles P-C4'-P energy: -103.810 tors. eta vs tors. theta energy: -209.595 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2106.929667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.929667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.488471 (E_RNA) where: Base-Base interactions energy: -1466.767 where: short stacking energy: -594.193 Base-Backbone interact. energy: -2.427 local terms energy: -640.294803 where: bonds (distance) C4'-P energy: -104.326 bonds (distance) P-C4' energy: -119.574 flat angles C4'-P-C4' energy: -138.516 flat angles P-C4'-P energy: -82.946 tors. eta vs tors. theta energy: -194.932 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2035.442036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.442036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.494432 (E_RNA) where: Base-Base interactions energy: -1416.078 where: short stacking energy: -578.552 Base-Backbone interact. energy: -3.696 local terms energy: -617.720870 where: bonds (distance) C4'-P energy: -112.612 bonds (distance) P-C4' energy: -116.222 flat angles C4'-P-C4' energy: -126.034 flat angles P-C4'-P energy: -77.405 tors. eta vs tors. theta energy: -185.448 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1975.256370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.256370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.050903 (E_RNA) where: Base-Base interactions energy: -1345.612 where: short stacking energy: -561.723 Base-Backbone interact. energy: -2.124 local terms energy: -631.314893 where: bonds (distance) C4'-P energy: -106.610 bonds (distance) P-C4' energy: -117.022 flat angles C4'-P-C4' energy: -130.663 flat angles P-C4'-P energy: -97.151 tors. eta vs tors. theta energy: -179.869 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: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1789.670341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.670341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.236376 (E_RNA) where: Base-Base interactions energy: -1224.499 where: short stacking energy: -528.777 Base-Backbone interact. energy: -2.073 local terms energy: -564.664453 where: bonds (distance) C4'-P energy: -102.147 bonds (distance) P-C4' energy: -101.650 flat angles C4'-P-C4' energy: -113.965 flat angles P-C4'-P energy: -80.066 tors. eta vs tors. theta energy: -166.836 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1766.900091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.900091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.100480 (E_RNA) where: Base-Base interactions energy: -1212.336 where: short stacking energy: -514.133 Base-Backbone interact. energy: -0.864 local terms energy: -558.899818 where: bonds (distance) C4'-P energy: -105.097 bonds (distance) P-C4' energy: -109.484 flat angles C4'-P-C4' energy: -114.425 flat angles P-C4'-P energy: -74.411 tors. eta vs tors. theta energy: -155.483 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: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1690.532008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.532008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.053307 (E_RNA) where: Base-Base interactions energy: -1154.570 where: short stacking energy: -497.355 Base-Backbone interact. energy: -0.841 local terms energy: -540.641817 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -98.691 flat angles C4'-P-C4' energy: -111.683 flat angles P-C4'-P energy: -78.090 tors. eta vs tors. theta energy: -143.644 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1567.815155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.815155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.755120 (E_RNA) where: Base-Base interactions energy: -1069.220 where: short stacking energy: -433.312 Base-Backbone interact. energy: -2.019 local terms energy: -503.516262 where: bonds (distance) C4'-P energy: -101.422 bonds (distance) P-C4' energy: -102.330 flat angles C4'-P-C4' energy: -111.204 flat angles P-C4'-P energy: -68.098 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1543.570357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.570357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.196975 (E_RNA) where: Base-Base interactions energy: -1056.118 where: short stacking energy: -434.714 Base-Backbone interact. energy: -0.292 local terms energy: -488.786520 where: bonds (distance) C4'-P energy: -93.045 bonds (distance) P-C4' energy: -82.108 flat angles C4'-P-C4' energy: -109.393 flat angles P-C4'-P energy: -64.346 tors. eta vs tors. theta energy: -139.895 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: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2289.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.964639 (E_RNA) where: Base-Base interactions energy: -1580.411 where: short stacking energy: -656.804 Base-Backbone interact. energy: -2.872 local terms energy: -710.681425 where: bonds (distance) C4'-P energy: -125.868 bonds (distance) P-C4' energy: -128.960 flat angles C4'-P-C4' energy: -153.807 flat angles P-C4'-P energy: -92.087 tors. eta vs tors. theta energy: -209.960 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2170.566449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.566449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.496269 (E_RNA) where: Base-Base interactions energy: -1506.857 where: short stacking energy: -639.595 Base-Backbone interact. energy: 1.499 local terms energy: -668.137514 where: bonds (distance) C4'-P energy: -103.481 bonds (distance) P-C4' energy: -124.965 flat angles C4'-P-C4' energy: -135.951 flat angles P-C4'-P energy: -93.640 tors. eta vs tors. theta energy: -210.100 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2136.919533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.919533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.437213 (E_RNA) where: Base-Base interactions energy: -1501.304 where: short stacking energy: -627.770 Base-Backbone interact. energy: -1.898 local terms energy: -636.234613 where: bonds (distance) C4'-P energy: -110.551 bonds (distance) P-C4' energy: -125.194 flat angles C4'-P-C4' energy: -112.494 flat angles P-C4'-P energy: -86.382 tors. eta vs tors. theta energy: -201.613 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: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2024.918743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.918743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.832875 (E_RNA) where: Base-Base interactions energy: -1409.040 where: short stacking energy: -592.315 Base-Backbone interact. energy: -2.417 local terms energy: -615.376247 where: bonds (distance) C4'-P energy: -105.935 bonds (distance) P-C4' energy: -106.674 flat angles C4'-P-C4' energy: -128.113 flat angles P-C4'-P energy: -97.905 tors. eta vs tors. theta energy: -176.749 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: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1985.390245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.390245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.244876 (E_RNA) where: Base-Base interactions energy: -1393.341 where: short stacking energy: -558.857 Base-Backbone interact. energy: -3.030 local terms energy: -592.873628 where: bonds (distance) C4'-P energy: -97.217 bonds (distance) P-C4' energy: -111.823 flat angles C4'-P-C4' energy: -138.612 flat angles P-C4'-P energy: -76.008 tors. eta vs tors. theta energy: -169.213 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1773.954276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.954276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.758632 (E_RNA) where: Base-Base interactions energy: -1239.996 where: short stacking energy: -511.587 Base-Backbone interact. energy: -1.192 local terms energy: -534.570687 where: bonds (distance) C4'-P energy: -98.894 bonds (distance) P-C4' energy: -108.609 flat angles C4'-P-C4' energy: -103.534 flat angles P-C4'-P energy: -63.189 tors. eta vs tors. theta energy: -160.343 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1736.663496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.663496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.981674 (E_RNA) where: Base-Base interactions energy: -1180.685 where: short stacking energy: -473.795 Base-Backbone interact. energy: -0.096 local terms energy: -558.200220 where: bonds (distance) C4'-P energy: -128.246 bonds (distance) P-C4' energy: -90.001 flat angles C4'-P-C4' energy: -122.830 flat angles P-C4'-P energy: -69.026 tors. eta vs tors. theta energy: -148.097 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: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1691.729585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.729585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.655711 (E_RNA) where: Base-Base interactions energy: -1143.750 where: short stacking energy: -465.244 Base-Backbone interact. energy: 2.798 local terms energy: -553.703518 where: bonds (distance) C4'-P energy: -111.977 bonds (distance) P-C4' energy: -113.470 flat angles C4'-P-C4' energy: -120.114 flat angles P-C4'-P energy: -70.794 tors. eta vs tors. theta energy: -137.349 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: 338 Temperature: 1.300000 Total energy: -1590.288594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.288594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.444625 (E_RNA) where: Base-Base interactions energy: -1076.488 where: short stacking energy: -432.939 Base-Backbone interact. energy: -2.642 local terms energy: -515.315568 where: bonds (distance) C4'-P energy: -91.323 bonds (distance) P-C4' energy: -101.226 flat angles C4'-P-C4' energy: -117.198 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -129.162 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: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1501.186746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.186746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.720217 (E_RNA) where: Base-Base interactions energy: -1028.064 where: short stacking energy: -444.828 Base-Backbone interact. energy: -0.440 local terms energy: -480.216172 where: bonds (distance) C4'-P energy: -72.215 bonds (distance) P-C4' energy: -83.884 flat angles C4'-P-C4' energy: -118.147 flat angles P-C4'-P energy: -79.270 tors. eta vs tors. theta energy: -126.699 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2279.195655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.195655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.069630 (E_RNA) where: Base-Base interactions energy: -1576.587 where: short stacking energy: -649.026 Base-Backbone interact. energy: -3.374 local terms energy: -701.109034 where: bonds (distance) C4'-P energy: -132.749 bonds (distance) P-C4' energy: -127.601 flat angles C4'-P-C4' energy: -145.365 flat angles P-C4'-P energy: -86.138 tors. eta vs tors. theta energy: -209.255 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2200.867645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.867645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.960720 (E_RNA) where: Base-Base interactions energy: -1530.919 where: short stacking energy: -660.542 Base-Backbone interact. energy: -2.744 local terms energy: -669.297694 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -116.674 flat angles C4'-P-C4' energy: -136.765 flat angles P-C4'-P energy: -93.604 tors. eta vs tors. theta energy: -204.600 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: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2108.204961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.204961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.500888 (E_RNA) where: Base-Base interactions energy: -1449.477 where: short stacking energy: -601.306 Base-Backbone interact. energy: -3.147 local terms energy: -657.876559 where: bonds (distance) C4'-P energy: -118.268 bonds (distance) P-C4' energy: -114.712 flat angles C4'-P-C4' energy: -140.507 flat angles P-C4'-P energy: -86.645 tors. eta vs tors. theta energy: -197.746 Dist. restrs. and SS energy: 2.296 (S_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: 339 Temperature: 1.050000 Total energy: -2021.565096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.565096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.647473 (E_RNA) where: Base-Base interactions energy: -1411.160 where: short stacking energy: -583.391 Base-Backbone interact. energy: -0.050 local terms energy: -613.437992 where: bonds (distance) C4'-P energy: -104.910 bonds (distance) P-C4' energy: -103.313 flat angles C4'-P-C4' energy: -140.032 flat angles P-C4'-P energy: -77.596 tors. eta vs tors. theta energy: -187.587 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: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1961.637038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.637038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.235392 (E_RNA) where: Base-Base interactions energy: -1387.476 where: short stacking energy: -569.238 Base-Backbone interact. energy: -2.461 local terms energy: -574.298520 where: bonds (distance) C4'-P energy: -107.862 bonds (distance) P-C4' energy: -95.510 flat angles C4'-P-C4' energy: -130.354 flat angles P-C4'-P energy: -70.387 tors. eta vs tors. theta energy: -170.185 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: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1820.571891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.571891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.741337 (E_RNA) where: Base-Base interactions energy: -1219.600 where: short stacking energy: -519.493 Base-Backbone interact. energy: -1.796 local terms energy: -604.345309 where: bonds (distance) C4'-P energy: -121.358 bonds (distance) P-C4' energy: -110.070 flat angles C4'-P-C4' energy: -125.742 flat angles P-C4'-P energy: -87.753 tors. eta vs tors. theta energy: -159.423 Dist. restrs. and SS energy: 5.169 (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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1739.752562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.752562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.574138 (E_RNA) where: Base-Base interactions energy: -1206.799 where: short stacking energy: -499.440 Base-Backbone interact. energy: 5.956 local terms energy: -540.730839 where: bonds (distance) C4'-P energy: -93.305 bonds (distance) P-C4' energy: -102.770 flat angles C4'-P-C4' energy: -117.424 flat angles P-C4'-P energy: -79.998 tors. eta vs tors. theta energy: -147.234 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1630.851778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.851778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.873531 (E_RNA) where: Base-Base interactions energy: -1130.206 where: short stacking energy: -457.785 Base-Backbone interact. energy: -2.717 local terms energy: -501.951071 where: bonds (distance) C4'-P energy: -95.575 bonds (distance) P-C4' energy: -78.906 flat angles C4'-P-C4' energy: -117.107 flat angles P-C4'-P energy: -87.315 tors. eta vs tors. theta energy: -123.047 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1599.648373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.648373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.024797 (E_RNA) where: Base-Base interactions energy: -1107.129 where: short stacking energy: -465.907 Base-Backbone interact. energy: 2.112 local terms energy: -498.008260 where: bonds (distance) C4'-P energy: -82.275 bonds (distance) P-C4' energy: -103.574 flat angles C4'-P-C4' energy: -114.017 flat angles P-C4'-P energy: -64.335 tors. eta vs tors. theta energy: -133.806 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1487.735827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.735827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.828911 (E_RNA) where: Base-Base interactions energy: -1017.979 where: short stacking energy: -427.890 Base-Backbone interact. energy: 0.960 local terms energy: -476.809981 where: bonds (distance) C4'-P energy: -71.550 bonds (distance) P-C4' energy: -92.534 flat angles C4'-P-C4' energy: -118.044 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -128.121 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: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2282.339210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.339210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.139627 (E_RNA) where: Base-Base interactions energy: -1559.467 where: short stacking energy: -655.735 Base-Backbone interact. energy: -6.143 local terms energy: -719.529213 where: bonds (distance) C4'-P energy: -117.670 bonds (distance) P-C4' energy: -140.321 flat angles C4'-P-C4' energy: -149.950 flat angles P-C4'-P energy: -103.618 tors. eta vs tors. theta energy: -207.970 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2196.170859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.170859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.500644 (E_RNA) where: Base-Base interactions energy: -1533.541 where: short stacking energy: -669.240 Base-Backbone interact. energy: -3.172 local terms energy: -662.787893 where: bonds (distance) C4'-P energy: -101.735 bonds (distance) P-C4' energy: -112.233 flat angles C4'-P-C4' energy: -141.700 flat angles P-C4'-P energy: -101.856 tors. eta vs tors. theta energy: -205.264 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2116.432725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.432725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.114691 (E_RNA) where: Base-Base interactions energy: -1469.724 where: short stacking energy: -630.248 Base-Backbone interact. energy: -1.109 local terms energy: -647.281850 where: bonds (distance) C4'-P energy: -106.675 bonds (distance) P-C4' energy: -113.038 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -98.278 tors. eta vs tors. theta energy: -190.194 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2021.966438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.966438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.130200 (E_RNA) where: Base-Base interactions energy: -1410.095 where: short stacking energy: -600.110 Base-Backbone interact. energy: -1.418 local terms energy: -613.617054 where: bonds (distance) C4'-P energy: -120.128 bonds (distance) P-C4' energy: -102.092 flat angles C4'-P-C4' energy: -135.547 flat angles P-C4'-P energy: -72.693 tors. eta vs tors. theta energy: -183.156 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1988.651656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.651656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.937553 (E_RNA) where: Base-Base interactions energy: -1363.346 where: short stacking energy: -567.732 Base-Backbone interact. energy: -0.042 local terms energy: -627.549776 where: bonds (distance) C4'-P energy: -112.682 bonds (distance) P-C4' energy: -124.176 flat angles C4'-P-C4' energy: -127.868 flat angles P-C4'-P energy: -84.277 tors. eta vs tors. theta energy: -178.546 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: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1887.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.536807 (E_RNA) where: Base-Base interactions energy: -1298.446 where: short stacking energy: -541.036 Base-Backbone interact. energy: 3.092 local terms energy: -595.182871 where: bonds (distance) C4'-P energy: -105.654 bonds (distance) P-C4' energy: -117.038 flat angles C4'-P-C4' energy: -138.994 flat angles P-C4'-P energy: -68.492 tors. eta vs tors. theta energy: -165.006 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1780.057066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.057066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.917812 (E_RNA) where: Base-Base interactions energy: -1203.391 where: short stacking energy: -508.006 Base-Backbone interact. energy: -0.708 local terms energy: -578.819007 where: bonds (distance) C4'-P energy: -110.611 bonds (distance) P-C4' energy: -116.174 flat angles C4'-P-C4' energy: -113.923 flat angles P-C4'-P energy: -82.415 tors. eta vs tors. theta energy: -155.697 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1651.663903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.663903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.199258 (E_RNA) where: Base-Base interactions energy: -1155.246 where: short stacking energy: -471.435 Base-Backbone interact. energy: -3.772 local terms energy: -494.182048 where: bonds (distance) C4'-P energy: -80.617 bonds (distance) P-C4' energy: -80.829 flat angles C4'-P-C4' energy: -123.079 flat angles P-C4'-P energy: -75.661 tors. eta vs tors. theta energy: -133.996 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1608.309492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.309492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.129097 (E_RNA) where: Base-Base interactions energy: -1104.173 where: short stacking energy: -460.928 Base-Backbone interact. energy: -4.282 local terms energy: -502.674533 where: bonds (distance) C4'-P energy: -93.540 bonds (distance) P-C4' energy: -95.856 flat angles C4'-P-C4' energy: -111.810 flat angles P-C4'-P energy: -69.941 tors. eta vs tors. theta energy: -131.528 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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1517.410967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.410967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.742460 (E_RNA) where: Base-Base interactions energy: -1059.534 where: short stacking energy: -448.872 Base-Backbone interact. energy: 0.521 local terms energy: -467.729991 where: bonds (distance) C4'-P energy: -90.039 bonds (distance) P-C4' energy: -86.752 flat angles C4'-P-C4' energy: -99.668 flat angles P-C4'-P energy: -70.519 tors. eta vs tors. theta energy: -120.752 Dist. restrs. and SS energy: 9.331 (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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2274.755208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.755208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.958752 (E_RNA) where: Base-Base interactions energy: -1581.233 where: short stacking energy: -661.831 Base-Backbone interact. energy: -0.810 local terms energy: -695.915436 where: bonds (distance) C4'-P energy: -118.899 bonds (distance) P-C4' energy: -119.309 flat angles C4'-P-C4' energy: -137.611 flat angles P-C4'-P energy: -104.197 tors. eta vs tors. theta energy: -215.900 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2198.335844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.335844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.428072 (E_RNA) where: Base-Base interactions energy: -1500.706 where: short stacking energy: -659.063 Base-Backbone interact. energy: -0.892 local terms energy: -699.829932 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -130.816 flat angles C4'-P-C4' energy: -134.029 flat angles P-C4'-P energy: -101.063 tors. eta vs tors. theta energy: -209.771 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2085.215389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.215389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.962893 (E_RNA) where: Base-Base interactions energy: -1446.996 where: short stacking energy: -613.919 Base-Backbone interact. energy: -2.476 local terms energy: -637.490531 where: bonds (distance) C4'-P energy: -115.158 bonds (distance) P-C4' energy: -104.920 flat angles C4'-P-C4' energy: -135.366 flat angles P-C4'-P energy: -92.873 tors. eta vs tors. theta energy: -189.173 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2035.133793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.133793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.636344 (E_RNA) where: Base-Base interactions energy: -1397.645 where: short stacking energy: -558.842 Base-Backbone interact. energy: -0.175 local terms energy: -639.817030 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -106.107 flat angles C4'-P-C4' energy: -129.154 flat angles P-C4'-P energy: -96.968 tors. eta vs tors. theta energy: -180.575 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: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2010.772970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.772970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.914524 (E_RNA) where: Base-Base interactions energy: -1388.941 where: short stacking energy: -569.121 Base-Backbone interact. energy: -0.323 local terms energy: -624.650400 where: bonds (distance) C4'-P energy: -96.792 bonds (distance) P-C4' energy: -115.862 flat angles C4'-P-C4' energy: -129.903 flat angles P-C4'-P energy: -99.251 tors. eta vs tors. theta energy: -182.843 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1811.244822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.244822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.133695 (E_RNA) where: Base-Base interactions energy: -1261.458 where: short stacking energy: -522.924 Base-Backbone interact. energy: -1.222 local terms energy: -552.453554 where: bonds (distance) C4'-P energy: -90.521 bonds (distance) P-C4' energy: -110.541 flat angles C4'-P-C4' energy: -125.520 flat angles P-C4'-P energy: -67.017 tors. eta vs tors. theta energy: -158.855 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1744.727966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.727966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.534487 (E_RNA) where: Base-Base interactions energy: -1181.428 where: short stacking energy: -498.164 Base-Backbone interact. energy: -0.960 local terms energy: -565.146472 where: bonds (distance) C4'-P energy: -97.051 bonds (distance) P-C4' energy: -113.746 flat angles C4'-P-C4' energy: -125.975 flat angles P-C4'-P energy: -80.712 tors. eta vs tors. theta energy: -147.663 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1665.762452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.762452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.781472 (E_RNA) where: Base-Base interactions energy: -1175.496 where: short stacking energy: -469.909 Base-Backbone interact. energy: -2.279 local terms energy: -490.007192 where: bonds (distance) C4'-P energy: -98.202 bonds (distance) P-C4' energy: -98.753 flat angles C4'-P-C4' energy: -95.940 flat angles P-C4'-P energy: -68.105 tors. eta vs tors. theta energy: -129.007 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: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1562.314492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.314492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.314350 (E_RNA) where: Base-Base interactions energy: -1050.567 where: short stacking energy: -438.093 Base-Backbone interact. energy: -3.739 local terms energy: -513.007787 where: bonds (distance) C4'-P energy: -93.446 bonds (distance) P-C4' energy: -107.673 flat angles C4'-P-C4' energy: -103.478 flat angles P-C4'-P energy: -79.042 tors. eta vs tors. theta energy: -129.368 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1475.935288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.935288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.720571 (E_RNA) where: Base-Base interactions energy: -988.237 where: short stacking energy: -422.786 Base-Backbone interact. energy: 2.499 local terms energy: -498.981985 where: bonds (distance) C4'-P energy: -107.373 bonds (distance) P-C4' energy: -85.974 flat angles C4'-P-C4' energy: -118.005 flat angles P-C4'-P energy: -67.700 tors. eta vs tors. theta energy: -119.930 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2264.603802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.603802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.850877 (E_RNA) where: Base-Base interactions energy: -1579.377 where: short stacking energy: -635.289 Base-Backbone interact. energy: -1.161 local terms energy: -685.313293 where: bonds (distance) C4'-P energy: -106.440 bonds (distance) P-C4' energy: -127.858 flat angles C4'-P-C4' energy: -145.443 flat angles P-C4'-P energy: -102.565 tors. eta vs tors. theta energy: -203.007 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2182.354177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.354177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.974753 (E_RNA) where: Base-Base interactions energy: -1493.330 where: short stacking energy: -625.956 Base-Backbone interact. energy: -1.244 local terms energy: -690.400245 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -126.838 flat angles C4'-P-C4' energy: -124.807 flat angles P-C4'-P energy: -106.756 tors. eta vs tors. theta energy: -203.930 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2099.015421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.015421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.055553 (E_RNA) where: Base-Base interactions energy: -1430.805 where: short stacking energy: -608.163 Base-Backbone interact. energy: -3.602 local terms energy: -666.648743 where: bonds (distance) C4'-P energy: -96.122 bonds (distance) P-C4' energy: -121.303 flat angles C4'-P-C4' energy: -142.593 flat angles P-C4'-P energy: -103.347 tors. eta vs tors. theta energy: -203.285 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2038.920146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.920146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.628534 (E_RNA) where: Base-Base interactions energy: -1407.317 where: short stacking energy: -580.696 Base-Backbone interact. energy: -4.289 local terms energy: -632.022201 where: bonds (distance) C4'-P energy: -116.802 bonds (distance) P-C4' energy: -109.199 flat angles C4'-P-C4' energy: -133.908 flat angles P-C4'-P energy: -86.163 tors. eta vs tors. theta energy: -185.951 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1990.780825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.780825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.123347 (E_RNA) where: Base-Base interactions energy: -1359.541 where: short stacking energy: -561.885 Base-Backbone interact. energy: -0.221 local terms energy: -632.361379 where: bonds (distance) C4'-P energy: -109.410 bonds (distance) P-C4' energy: -115.321 flat angles C4'-P-C4' energy: -130.541 flat angles P-C4'-P energy: -92.922 tors. eta vs tors. theta energy: -184.167 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1839.484218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.484218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.059454 (E_RNA) where: Base-Base interactions energy: -1294.215 where: short stacking energy: -541.486 Base-Backbone interact. energy: -1.655 local terms energy: -547.189466 where: bonds (distance) C4'-P energy: -98.754 bonds (distance) P-C4' energy: -99.695 flat angles C4'-P-C4' energy: -130.007 flat angles P-C4'-P energy: -58.110 tors. eta vs tors. theta energy: -160.623 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1731.704140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.704140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.882396 (E_RNA) where: Base-Base interactions energy: -1175.076 where: short stacking energy: -496.272 Base-Backbone interact. energy: 4.129 local terms energy: -564.935343 where: bonds (distance) C4'-P energy: -92.199 bonds (distance) P-C4' energy: -99.568 flat angles C4'-P-C4' energy: -125.411 flat angles P-C4'-P energy: -78.736 tors. eta vs tors. theta energy: -169.022 Dist. restrs. and SS energy: 4.178 (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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1670.000743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.000743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.158988 (E_RNA) where: Base-Base interactions energy: -1144.726 where: short stacking energy: -472.708 Base-Backbone interact. energy: -1.553 local terms energy: -527.880097 where: bonds (distance) C4'-P energy: -103.629 bonds (distance) P-C4' energy: -108.008 flat angles C4'-P-C4' energy: -111.159 flat angles P-C4'-P energy: -63.076 tors. eta vs tors. theta energy: -142.008 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1535.006245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.006245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.739861 (E_RNA) where: Base-Base interactions energy: -1079.372 where: short stacking energy: -430.157 Base-Backbone interact. energy: -2.448 local terms energy: -456.920209 where: bonds (distance) C4'-P energy: -79.274 bonds (distance) P-C4' energy: -82.905 flat angles C4'-P-C4' energy: -112.718 flat angles P-C4'-P energy: -66.851 tors. eta vs tors. theta energy: -115.172 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: 10, replica: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1521.262177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.262177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.311289 (E_RNA) where: Base-Base interactions energy: -1032.141 where: short stacking energy: -414.279 Base-Backbone interact. energy: -1.695 local terms energy: -493.475688 where: bonds (distance) C4'-P energy: -78.892 bonds (distance) P-C4' energy: -108.359 flat angles C4'-P-C4' energy: -117.104 flat angles P-C4'-P energy: -74.879 tors. eta vs tors. theta energy: -114.241 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: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2261.071965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.071965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.238298 (E_RNA) where: Base-Base interactions energy: -1561.356 where: short stacking energy: -659.247 Base-Backbone interact. energy: -3.355 local terms energy: -697.527227 where: bonds (distance) C4'-P energy: -110.517 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -150.701 flat angles P-C4'-P energy: -97.123 tors. eta vs tors. theta energy: -214.363 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2188.520223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.520223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.719980 (E_RNA) where: Base-Base interactions energy: -1507.593 where: short stacking energy: -623.592 Base-Backbone interact. energy: -2.191 local terms energy: -681.936293 where: bonds (distance) C4'-P energy: -101.823 bonds (distance) P-C4' energy: -125.606 flat angles C4'-P-C4' energy: -142.708 flat angles P-C4'-P energy: -98.044 tors. eta vs tors. theta energy: -213.754 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: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2109.629975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.629975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.522504 (E_RNA) where: Base-Base interactions energy: -1465.308 where: short stacking energy: -631.559 Base-Backbone interact. energy: -0.785 local terms energy: -648.429109 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -118.992 flat angles C4'-P-C4' energy: -128.605 flat angles P-C4'-P energy: -83.801 tors. eta vs tors. theta energy: -198.687 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2007.151634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.151634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.115020 (E_RNA) where: Base-Base interactions energy: -1378.404 where: short stacking energy: -577.865 Base-Backbone interact. energy: 1.593 local terms energy: -634.303669 where: bonds (distance) C4'-P energy: -101.071 bonds (distance) P-C4' energy: -120.650 flat angles C4'-P-C4' energy: -138.231 flat angles P-C4'-P energy: -87.657 tors. eta vs tors. theta energy: -186.696 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: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1917.630170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.630170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.071137 (E_RNA) where: Base-Base interactions energy: -1322.663 where: short stacking energy: -548.942 Base-Backbone interact. energy: -2.508 local terms energy: -595.899212 where: bonds (distance) C4'-P energy: -102.455 bonds (distance) P-C4' energy: -110.678 flat angles C4'-P-C4' energy: -131.720 flat angles P-C4'-P energy: -76.208 tors. eta vs tors. theta energy: -174.838 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1858.628344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.628344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.201322 (E_RNA) where: Base-Base interactions energy: -1252.314 where: short stacking energy: -517.355 Base-Backbone interact. energy: -1.677 local terms energy: -608.210207 where: bonds (distance) C4'-P energy: -106.742 bonds (distance) P-C4' energy: -113.120 flat angles C4'-P-C4' energy: -140.451 flat angles P-C4'-P energy: -76.239 tors. eta vs tors. theta energy: -171.657 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: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1752.283960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.283960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.112672 (E_RNA) where: Base-Base interactions energy: -1217.212 where: short stacking energy: -523.498 Base-Backbone interact. energy: -1.331 local terms energy: -536.570035 where: bonds (distance) C4'-P energy: -85.501 bonds (distance) P-C4' energy: -101.476 flat angles C4'-P-C4' energy: -121.599 flat angles P-C4'-P energy: -73.438 tors. eta vs tors. theta energy: -154.556 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: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1713.200451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.200451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.222931 (E_RNA) where: Base-Base interactions energy: -1158.450 where: short stacking energy: -485.033 Base-Backbone interact. energy: -0.480 local terms energy: -556.293217 where: bonds (distance) C4'-P energy: -95.534 bonds (distance) P-C4' energy: -110.350 flat angles C4'-P-C4' energy: -119.544 flat angles P-C4'-P energy: -64.551 tors. eta vs tors. theta energy: -166.313 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: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1537.758711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.758711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.337463 (E_RNA) where: Base-Base interactions energy: -1047.715 where: short stacking energy: -426.647 Base-Backbone interact. energy: -1.941 local terms energy: -491.681529 where: bonds (distance) C4'-P energy: -89.413 bonds (distance) P-C4' energy: -96.448 flat angles C4'-P-C4' energy: -104.480 flat angles P-C4'-P energy: -73.086 tors. eta vs tors. theta energy: -128.255 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: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1479.386361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.386361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.026780 (E_RNA) where: Base-Base interactions energy: -997.509 where: short stacking energy: -421.646 Base-Backbone interact. energy: -1.275 local terms energy: -486.242103 where: bonds (distance) C4'-P energy: -98.608 bonds (distance) P-C4' energy: -92.113 flat angles C4'-P-C4' energy: -98.711 flat angles P-C4'-P energy: -78.776 tors. eta vs tors. theta energy: -118.035 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2279.123273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.123273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.062749 (E_RNA) where: Base-Base interactions energy: -1576.876 where: short stacking energy: -636.704 Base-Backbone interact. energy: -2.378 local terms energy: -701.808097 where: bonds (distance) C4'-P energy: -127.976 bonds (distance) P-C4' energy: -125.742 flat angles C4'-P-C4' energy: -140.914 flat angles P-C4'-P energy: -100.996 tors. eta vs tors. theta energy: -206.181 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2190.346506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.346506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.009085 (E_RNA) where: Base-Base interactions energy: -1522.999 where: short stacking energy: -635.737 Base-Backbone interact. energy: -1.558 local terms energy: -668.452859 where: bonds (distance) C4'-P energy: -121.093 bonds (distance) P-C4' energy: -115.513 flat angles C4'-P-C4' energy: -138.949 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -201.805 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2105.821722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.821722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.455264 (E_RNA) where: Base-Base interactions energy: -1457.827 where: short stacking energy: -639.840 Base-Backbone interact. energy: 0.239 local terms energy: -650.866792 where: bonds (distance) C4'-P energy: -112.452 bonds (distance) P-C4' energy: -116.018 flat angles C4'-P-C4' energy: -136.337 flat angles P-C4'-P energy: -90.134 tors. eta vs tors. theta energy: -195.926 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1972.342115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.342115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.171952 (E_RNA) where: Base-Base interactions energy: -1334.059 where: short stacking energy: -563.383 Base-Backbone interact. energy: 0.520 local terms energy: -644.633360 where: bonds (distance) C4'-P energy: -105.726 bonds (distance) P-C4' energy: -129.040 flat angles C4'-P-C4' energy: -133.773 flat angles P-C4'-P energy: -91.578 tors. eta vs tors. theta energy: -184.516 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2022.637334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.637334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.283140 (E_RNA) where: Base-Base interactions energy: -1395.250 where: short stacking energy: -578.581 Base-Backbone interact. energy: -3.719 local terms energy: -627.314170 where: bonds (distance) C4'-P energy: -103.246 bonds (distance) P-C4' energy: -110.859 flat angles C4'-P-C4' energy: -137.153 flat angles P-C4'-P energy: -97.002 tors. eta vs tors. theta energy: -179.055 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1820.936505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.936505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.168782 (E_RNA) where: Base-Base interactions energy: -1219.402 where: short stacking energy: -525.099 Base-Backbone interact. energy: -1.043 local terms energy: -604.723489 where: bonds (distance) C4'-P energy: -107.677 bonds (distance) P-C4' energy: -107.607 flat angles C4'-P-C4' energy: -132.988 flat angles P-C4'-P energy: -88.569 tors. eta vs tors. theta energy: -167.882 Dist. restrs. and SS energy: 4.232 (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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1755.783912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.783912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.007108 (E_RNA) where: Base-Base interactions energy: -1209.011 where: short stacking energy: -516.641 Base-Backbone interact. energy: -0.769 local terms energy: -549.227713 where: bonds (distance) C4'-P energy: -105.077 bonds (distance) P-C4' energy: -94.782 flat angles C4'-P-C4' energy: -117.967 flat angles P-C4'-P energy: -70.175 tors. eta vs tors. theta energy: -161.227 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1699.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.164371 (E_RNA) where: Base-Base interactions energy: -1157.000 where: short stacking energy: -481.816 Base-Backbone interact. energy: -2.362 local terms energy: -543.801715 where: bonds (distance) C4'-P energy: -96.330 bonds (distance) P-C4' energy: -99.387 flat angles C4'-P-C4' energy: -121.377 flat angles P-C4'-P energy: -77.903 tors. eta vs tors. theta energy: -148.804 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1605.562346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.562346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.564485 (E_RNA) where: Base-Base interactions energy: -1101.220 where: short stacking energy: -462.659 Base-Backbone interact. energy: -4.426 local terms energy: -515.918508 where: bonds (distance) C4'-P energy: -91.909 bonds (distance) P-C4' energy: -120.929 flat angles C4'-P-C4' energy: -106.474 flat angles P-C4'-P energy: -71.806 tors. eta vs tors. theta energy: -124.801 Dist. restrs. and SS energy: 16.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1480.114677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.114677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.235646 (E_RNA) where: Base-Base interactions energy: -1013.308 where: short stacking energy: -413.340 Base-Backbone interact. energy: -0.831 local terms energy: -470.096403 where: bonds (distance) C4'-P energy: -76.487 bonds (distance) P-C4' energy: -117.831 flat angles C4'-P-C4' energy: -99.279 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -122.850 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2284.403964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.403964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.800917 (E_RNA) where: Base-Base interactions energy: -1618.596 where: short stacking energy: -663.824 Base-Backbone interact. energy: -0.977 local terms energy: -668.227860 where: bonds (distance) C4'-P energy: -113.198 bonds (distance) P-C4' energy: -117.553 flat angles C4'-P-C4' energy: -142.142 flat angles P-C4'-P energy: -90.778 tors. eta vs tors. theta energy: -204.557 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2193.312192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.312192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.951868 (E_RNA) where: Base-Base interactions energy: -1525.495 where: short stacking energy: -624.949 Base-Backbone interact. energy: 0.389 local terms energy: -670.845690 where: bonds (distance) C4'-P energy: -129.027 bonds (distance) P-C4' energy: -105.499 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -100.393 tors. eta vs tors. theta energy: -201.139 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2110.425103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.425103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.188962 (E_RNA) where: Base-Base interactions energy: -1470.789 where: short stacking energy: -608.385 Base-Backbone interact. energy: -3.083 local terms energy: -638.317289 where: bonds (distance) C4'-P energy: -106.660 bonds (distance) P-C4' energy: -118.208 flat angles C4'-P-C4' energy: -131.190 flat angles P-C4'-P energy: -77.464 tors. eta vs tors. theta energy: -204.794 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2027.656712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.656712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.409800 (E_RNA) where: Base-Base interactions energy: -1390.645 where: short stacking energy: -583.035 Base-Backbone interact. energy: -1.474 local terms energy: -637.290876 where: bonds (distance) C4'-P energy: -119.628 bonds (distance) P-C4' energy: -107.138 flat angles C4'-P-C4' energy: -143.351 flat angles P-C4'-P energy: -79.600 tors. eta vs tors. theta energy: -187.574 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: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1969.537975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.537975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.627915 (E_RNA) where: Base-Base interactions energy: -1377.271 where: short stacking energy: -593.155 Base-Backbone interact. energy: -1.438 local terms energy: -601.918669 where: bonds (distance) C4'-P energy: -102.402 bonds (distance) P-C4' energy: -117.672 flat angles C4'-P-C4' energy: -129.079 flat angles P-C4'-P energy: -72.680 tors. eta vs tors. theta energy: -180.085 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1788.237295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.237295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.323041 (E_RNA) where: Base-Base interactions energy: -1181.132 where: short stacking energy: -510.686 Base-Backbone interact. energy: -0.557 local terms energy: -609.633916 where: bonds (distance) C4'-P energy: -109.435 bonds (distance) P-C4' energy: -109.669 flat angles C4'-P-C4' energy: -132.167 flat angles P-C4'-P energy: -87.546 tors. eta vs tors. theta energy: -170.817 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: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1744.799009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.799009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.726774 (E_RNA) where: Base-Base interactions energy: -1196.104 where: short stacking energy: -493.205 Base-Backbone interact. energy: 0.924 local terms energy: -552.546452 where: bonds (distance) C4'-P energy: -100.835 bonds (distance) P-C4' energy: -92.094 flat angles C4'-P-C4' energy: -124.505 flat angles P-C4'-P energy: -88.424 tors. eta vs tors. theta energy: -146.688 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1662.246781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.246781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.059334 (E_RNA) where: Base-Base interactions energy: -1182.674 where: short stacking energy: -496.163 Base-Backbone interact. energy: 1.260 local terms energy: -484.645932 where: bonds (distance) C4'-P energy: -77.126 bonds (distance) P-C4' energy: -86.341 flat angles C4'-P-C4' energy: -103.017 flat angles P-C4'-P energy: -75.950 tors. eta vs tors. theta energy: -142.211 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1541.275879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.275879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.342940 (E_RNA) where: Base-Base interactions energy: -1028.689 where: short stacking energy: -430.300 Base-Backbone interact. energy: -0.506 local terms energy: -521.148177 where: bonds (distance) C4'-P energy: -101.591 bonds (distance) P-C4' energy: -105.453 flat angles C4'-P-C4' energy: -110.620 flat angles P-C4'-P energy: -77.401 tors. eta vs tors. theta energy: -126.083 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1478.009881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.009881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.757581 (E_RNA) where: Base-Base interactions energy: -1000.028 where: short stacking energy: -393.715 Base-Backbone interact. energy: -0.763 local terms energy: -481.966877 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -102.913 flat angles C4'-P-C4' energy: -102.843 flat angles P-C4'-P energy: -80.956 tors. eta vs tors. theta energy: -106.102 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2282.727329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.727329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.402374 (E_RNA) where: Base-Base interactions energy: -1585.545 where: short stacking energy: -666.490 Base-Backbone interact. energy: 0.218 local terms energy: -699.075272 where: bonds (distance) C4'-P energy: -123.738 bonds (distance) P-C4' energy: -132.035 flat angles C4'-P-C4' energy: -135.141 flat angles P-C4'-P energy: -97.656 tors. eta vs tors. theta energy: -210.505 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2229.861385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.861385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.787943 (E_RNA) where: Base-Base interactions energy: -1527.917 where: short stacking energy: -649.463 Base-Backbone interact. energy: -0.913 local terms energy: -704.958345 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -127.294 flat angles C4'-P-C4' energy: -144.653 flat angles P-C4'-P energy: -99.067 tors. eta vs tors. theta energy: -205.856 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: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2115.739768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.739768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.913223 (E_RNA) where: Base-Base interactions energy: -1465.439 where: short stacking energy: -596.791 Base-Backbone interact. energy: -2.653 local terms energy: -649.821937 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -117.179 flat angles C4'-P-C4' energy: -129.700 flat angles P-C4'-P energy: -96.034 tors. eta vs tors. theta energy: -198.202 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1991.292680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.292680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.540803 (E_RNA) where: Base-Base interactions energy: -1373.711 where: short stacking energy: -578.932 Base-Backbone interact. energy: 2.851 local terms energy: -622.681069 where: bonds (distance) C4'-P energy: -106.600 bonds (distance) P-C4' energy: -113.652 flat angles C4'-P-C4' energy: -121.903 flat angles P-C4'-P energy: -85.721 tors. eta vs tors. theta energy: -194.805 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1977.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.880441 (E_RNA) where: Base-Base interactions energy: -1372.697 where: short stacking energy: -570.571 Base-Backbone interact. energy: -1.963 local terms energy: -606.220704 where: bonds (distance) C4'-P energy: -119.956 bonds (distance) P-C4' energy: -105.075 flat angles C4'-P-C4' energy: -121.454 flat angles P-C4'-P energy: -82.362 tors. eta vs tors. theta energy: -177.373 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1854.381153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.381153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.117070 (E_RNA) where: Base-Base interactions energy: -1246.219 where: short stacking energy: -540.789 Base-Backbone interact. energy: -2.207 local terms energy: -608.690692 where: bonds (distance) C4'-P energy: -107.629 bonds (distance) P-C4' energy: -110.921 flat angles C4'-P-C4' energy: -134.084 flat angles P-C4'-P energy: -89.260 tors. eta vs tors. theta energy: -166.796 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1738.737627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.737627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.297813 (E_RNA) where: Base-Base interactions energy: -1181.549 where: short stacking energy: -487.531 Base-Backbone interact. energy: -1.303 local terms energy: -559.445423 where: bonds (distance) C4'-P energy: -103.340 bonds (distance) P-C4' energy: -93.720 flat angles C4'-P-C4' energy: -115.139 flat angles P-C4'-P energy: -96.136 tors. eta vs tors. theta energy: -151.110 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1654.950273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.950273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.182384 (E_RNA) where: Base-Base interactions energy: -1128.391 where: short stacking energy: -460.557 Base-Backbone interact. energy: 0.986 local terms energy: -530.777183 where: bonds (distance) C4'-P energy: -92.662 bonds (distance) P-C4' energy: -111.659 flat angles C4'-P-C4' energy: -115.145 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -136.843 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: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1510.256729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.256729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.828468 (E_RNA) where: Base-Base interactions energy: -1039.253 where: short stacking energy: -420.263 Base-Backbone interact. energy: -2.052 local terms energy: -473.522869 where: bonds (distance) C4'-P energy: -71.777 bonds (distance) P-C4' energy: -117.862 flat angles C4'-P-C4' energy: -123.739 flat angles P-C4'-P energy: -55.317 tors. eta vs tors. theta energy: -104.828 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1512.658309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.658309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.834157 (E_RNA) where: Base-Base interactions energy: -1032.418 where: short stacking energy: -434.194 Base-Backbone interact. energy: -1.860 local terms energy: -482.556557 where: bonds (distance) C4'-P energy: -85.512 bonds (distance) P-C4' energy: -101.975 flat angles C4'-P-C4' energy: -113.977 flat angles P-C4'-P energy: -65.019 tors. eta vs tors. theta energy: -116.073 Dist. restrs. and SS energy: 4.176 (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: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2278.613286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.613286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.490115 (E_RNA) where: Base-Base interactions energy: -1579.761 where: short stacking energy: -652.185 Base-Backbone interact. energy: -2.651 local terms energy: -698.077988 where: bonds (distance) C4'-P energy: -119.117 bonds (distance) P-C4' energy: -123.690 flat angles C4'-P-C4' energy: -150.565 flat angles P-C4'-P energy: -96.266 tors. eta vs tors. theta energy: -208.440 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2176.055250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.055250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.418461 (E_RNA) where: Base-Base interactions energy: -1507.289 where: short stacking energy: -630.978 Base-Backbone interact. energy: -2.302 local terms energy: -668.828058 where: bonds (distance) C4'-P energy: -126.434 bonds (distance) P-C4' energy: -113.071 flat angles C4'-P-C4' energy: -140.236 flat angles P-C4'-P energy: -95.099 tors. eta vs tors. theta energy: -193.987 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2118.410159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.410159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.913931 (E_RNA) where: Base-Base interactions energy: -1466.642 where: short stacking energy: -605.519 Base-Backbone interact. energy: 0.307 local terms energy: -653.579060 where: bonds (distance) C4'-P energy: -101.923 bonds (distance) P-C4' energy: -122.281 flat angles C4'-P-C4' energy: -145.861 flat angles P-C4'-P energy: -89.025 tors. eta vs tors. theta energy: -194.489 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2016.337488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.337488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.659514 (E_RNA) where: Base-Base interactions energy: -1381.239 where: short stacking energy: -554.707 Base-Backbone interact. energy: -2.622 local terms energy: -636.798731 where: bonds (distance) C4'-P energy: -115.013 bonds (distance) P-C4' energy: -122.727 flat angles C4'-P-C4' energy: -130.618 flat angles P-C4'-P energy: -89.673 tors. eta vs tors. theta energy: -178.767 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1982.531512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.925304 (E_RNA) where: Base-Base interactions energy: -1350.246 where: short stacking energy: -573.597 Base-Backbone interact. energy: -2.276 local terms energy: -632.403281 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -103.383 flat angles C4'-P-C4' energy: -132.358 flat angles P-C4'-P energy: -82.557 tors. eta vs tors. theta energy: -190.553 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1791.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.688322 (E_RNA) where: Base-Base interactions energy: -1245.081 where: short stacking energy: -518.929 Base-Backbone interact. energy: -1.330 local terms energy: -548.277437 where: bonds (distance) C4'-P energy: -101.676 bonds (distance) P-C4' energy: -90.736 flat angles C4'-P-C4' energy: -121.063 flat angles P-C4'-P energy: -75.930 tors. eta vs tors. theta energy: -158.872 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1750.815638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.815638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.400803 (E_RNA) where: Base-Base interactions energy: -1172.920 where: short stacking energy: -499.553 Base-Backbone interact. energy: -3.583 local terms energy: -577.898094 where: bonds (distance) C4'-P energy: -108.221 bonds (distance) P-C4' energy: -113.627 flat angles C4'-P-C4' energy: -125.659 flat angles P-C4'-P energy: -79.301 tors. eta vs tors. theta energy: -151.089 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1639.906760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.906760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.389935 (E_RNA) where: Base-Base interactions energy: -1139.692 where: short stacking energy: -456.686 Base-Backbone interact. energy: -0.219 local terms energy: -504.478673 where: bonds (distance) C4'-P energy: -93.892 bonds (distance) P-C4' energy: -93.234 flat angles C4'-P-C4' energy: -110.998 flat angles P-C4'-P energy: -73.038 tors. eta vs tors. theta energy: -133.316 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1501.075198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.075198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.690483 (E_RNA) where: Base-Base interactions energy: -1029.155 where: short stacking energy: -406.974 Base-Backbone interact. energy: 1.727 local terms energy: -478.261835 where: bonds (distance) C4'-P energy: -84.316 bonds (distance) P-C4' energy: -96.477 flat angles C4'-P-C4' energy: -111.447 flat angles P-C4'-P energy: -67.105 tors. eta vs tors. theta energy: -118.917 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1489.494280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.494280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.803095 (E_RNA) where: Base-Base interactions energy: -1020.111 where: short stacking energy: -427.274 Base-Backbone interact. energy: 2.402 local terms energy: -480.094093 where: bonds (distance) C4'-P energy: -87.912 bonds (distance) P-C4' energy: -94.474 flat angles C4'-P-C4' energy: -100.665 flat angles P-C4'-P energy: -73.838 tors. eta vs tors. theta energy: -123.206 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2283.798118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.798118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.488156 (E_RNA) where: Base-Base interactions energy: -1562.345 where: short stacking energy: -657.104 Base-Backbone interact. energy: -2.266 local terms energy: -721.877343 where: bonds (distance) C4'-P energy: -136.791 bonds (distance) P-C4' energy: -127.291 flat angles C4'-P-C4' energy: -139.893 flat angles P-C4'-P energy: -105.247 tors. eta vs tors. theta energy: -212.655 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: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2173.603425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.603425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.049539 (E_RNA) where: Base-Base interactions energy: -1478.645 where: short stacking energy: -618.833 Base-Backbone interact. energy: -0.381 local terms energy: -697.023231 where: bonds (distance) C4'-P energy: -124.630 bonds (distance) P-C4' energy: -133.027 flat angles C4'-P-C4' energy: -145.203 flat angles P-C4'-P energy: -95.046 tors. eta vs tors. theta energy: -199.117 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2127.915899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.915899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.699974 (E_RNA) where: Base-Base interactions energy: -1447.000 where: short stacking energy: -607.944 Base-Backbone interact. energy: -3.550 local terms energy: -679.149569 where: bonds (distance) C4'-P energy: -105.644 bonds (distance) P-C4' energy: -137.205 flat angles C4'-P-C4' energy: -133.337 flat angles P-C4'-P energy: -96.105 tors. eta vs tors. theta energy: -206.858 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2026.225148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.225148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.778337 (E_RNA) where: Base-Base interactions energy: -1404.406 where: short stacking energy: -571.084 Base-Backbone interact. energy: -0.576 local terms energy: -623.796208 where: bonds (distance) C4'-P energy: -104.840 bonds (distance) P-C4' energy: -114.795 flat angles C4'-P-C4' energy: -132.462 flat angles P-C4'-P energy: -93.286 tors. eta vs tors. theta energy: -178.414 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: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1970.758257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.758257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.213153 (E_RNA) where: Base-Base interactions energy: -1352.859 where: short stacking energy: -574.530 Base-Backbone interact. energy: -3.176 local terms energy: -618.177474 where: bonds (distance) C4'-P energy: -97.755 bonds (distance) P-C4' energy: -109.079 flat angles C4'-P-C4' energy: -127.768 flat angles P-C4'-P energy: -96.816 tors. eta vs tors. theta energy: -186.759 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: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1818.836680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.836680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.771036 (E_RNA) where: Base-Base interactions energy: -1275.505 where: short stacking energy: -535.547 Base-Backbone interact. energy: -0.223 local terms energy: -545.043182 where: bonds (distance) C4'-P energy: -90.128 bonds (distance) P-C4' energy: -115.629 flat angles C4'-P-C4' energy: -105.325 flat angles P-C4'-P energy: -84.408 tors. eta vs tors. theta energy: -149.553 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1735.205232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.205232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.300550 (E_RNA) where: Base-Base interactions energy: -1174.706 where: short stacking energy: -476.488 Base-Backbone interact. energy: 0.285 local terms energy: -565.879982 where: bonds (distance) C4'-P energy: -104.179 bonds (distance) P-C4' energy: -115.154 flat angles C4'-P-C4' energy: -120.934 flat angles P-C4'-P energy: -83.250 tors. eta vs tors. theta energy: -142.363 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1674.986180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.986180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.184843 (E_RNA) where: Base-Base interactions energy: -1148.318 where: short stacking energy: -468.186 Base-Backbone interact. energy: 1.216 local terms energy: -531.082917 where: bonds (distance) C4'-P energy: -109.984 bonds (distance) P-C4' energy: -103.614 flat angles C4'-P-C4' energy: -109.761 flat angles P-C4'-P energy: -74.854 tors. eta vs tors. theta energy: -132.869 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: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1596.291700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.291700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.220946 (E_RNA) where: Base-Base interactions energy: -1072.001 where: short stacking energy: -429.443 Base-Backbone interact. energy: 1.338 local terms energy: -528.557908 where: bonds (distance) C4'-P energy: -104.319 bonds (distance) P-C4' energy: -109.024 flat angles C4'-P-C4' energy: -115.135 flat angles P-C4'-P energy: -79.515 tors. eta vs tors. theta energy: -120.566 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1484.564763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.564763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.517427 (E_RNA) where: Base-Base interactions energy: -1003.113 where: short stacking energy: -422.414 Base-Backbone interact. energy: 4.248 local terms energy: -490.652682 where: bonds (distance) C4'-P energy: -101.253 bonds (distance) P-C4' energy: -101.705 flat angles C4'-P-C4' energy: -104.156 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -119.950 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2281.062863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.062863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.718095 (E_RNA) where: Base-Base interactions energy: -1566.566 where: short stacking energy: -689.371 Base-Backbone interact. energy: -1.208 local terms energy: -715.943811 where: bonds (distance) C4'-P energy: -127.812 bonds (distance) P-C4' energy: -122.166 flat angles C4'-P-C4' energy: -143.206 flat angles P-C4'-P energy: -98.568 tors. eta vs tors. theta energy: -224.191 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2156.988157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.988157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.080530 (E_RNA) where: Base-Base interactions energy: -1492.616 where: short stacking energy: -646.266 Base-Backbone interact. energy: -2.447 local terms energy: -664.017616 where: bonds (distance) C4'-P energy: -109.344 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -142.044 flat angles P-C4'-P energy: -86.805 tors. eta vs tors. theta energy: -210.759 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: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2130.290522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.290522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.654157 (E_RNA) where: Base-Base interactions energy: -1465.519 where: short stacking energy: -612.933 Base-Backbone interact. energy: -3.184 local terms energy: -662.950898 where: bonds (distance) C4'-P energy: -112.380 bonds (distance) P-C4' energy: -122.086 flat angles C4'-P-C4' energy: -140.497 flat angles P-C4'-P energy: -84.561 tors. eta vs tors. theta energy: -203.426 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2049.449087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.449087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.275996 (E_RNA) where: Base-Base interactions energy: -1413.957 where: short stacking energy: -577.729 Base-Backbone interact. energy: -1.630 local terms energy: -636.689541 where: bonds (distance) C4'-P energy: -120.100 bonds (distance) P-C4' energy: -112.072 flat angles C4'-P-C4' energy: -135.604 flat angles P-C4'-P energy: -76.149 tors. eta vs tors. theta energy: -192.765 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1994.576681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.576681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.045454 (E_RNA) where: Base-Base interactions energy: -1383.204 where: short stacking energy: -566.999 Base-Backbone interact. energy: -0.565 local terms energy: -612.275746 where: bonds (distance) C4'-P energy: -112.481 bonds (distance) P-C4' energy: -109.922 flat angles C4'-P-C4' energy: -124.023 flat angles P-C4'-P energy: -93.006 tors. eta vs tors. theta energy: -172.844 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1830.423761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.423761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.754764 (E_RNA) where: Base-Base interactions energy: -1253.068 where: short stacking energy: -530.772 Base-Backbone interact. energy: -2.601 local terms energy: -579.085548 where: bonds (distance) C4'-P energy: -96.325 bonds (distance) P-C4' energy: -116.455 flat angles C4'-P-C4' energy: -123.012 flat angles P-C4'-P energy: -83.089 tors. eta vs tors. theta energy: -160.205 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1756.470950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.470950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.124812 (E_RNA) where: Base-Base interactions energy: -1212.471 where: short stacking energy: -491.802 Base-Backbone interact. energy: 2.559 local terms energy: -550.212833 where: bonds (distance) C4'-P energy: -93.491 bonds (distance) P-C4' energy: -101.483 flat angles C4'-P-C4' energy: -126.752 flat angles P-C4'-P energy: -93.419 tors. eta vs tors. theta energy: -135.067 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1670.956335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.956335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.857129 (E_RNA) where: Base-Base interactions energy: -1154.656 where: short stacking energy: -487.179 Base-Backbone interact. energy: -1.596 local terms energy: -519.605252 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -88.918 flat angles C4'-P-C4' energy: -117.283 flat angles P-C4'-P energy: -56.090 tors. eta vs tors. theta energy: -148.156 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1614.716411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.716411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.685970 (E_RNA) where: Base-Base interactions energy: -1108.962 where: short stacking energy: -450.886 Base-Backbone interact. energy: -0.623 local terms energy: -510.101173 where: bonds (distance) C4'-P energy: -97.016 bonds (distance) P-C4' energy: -105.805 flat angles C4'-P-C4' energy: -106.694 flat angles P-C4'-P energy: -70.190 tors. eta vs tors. theta energy: -130.396 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1507.267851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.267851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.490109 (E_RNA) where: Base-Base interactions energy: -1055.155 where: short stacking energy: -413.617 Base-Backbone interact. energy: -0.678 local terms energy: -455.657311 where: bonds (distance) C4'-P energy: -101.583 bonds (distance) P-C4' energy: -100.007 flat angles C4'-P-C4' energy: -100.786 flat angles P-C4'-P energy: -50.186 tors. eta vs tors. theta energy: -103.094 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: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2267.096114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.096114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.725862 (E_RNA) where: Base-Base interactions energy: -1589.640 where: short stacking energy: -654.338 Base-Backbone interact. energy: -1.353 local terms energy: -677.733524 where: bonds (distance) C4'-P energy: -112.562 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -139.224 flat angles P-C4'-P energy: -97.287 tors. eta vs tors. theta energy: -207.179 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2181.507109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.507109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.715202 (E_RNA) where: Base-Base interactions energy: -1485.753 where: short stacking energy: -621.163 Base-Backbone interact. energy: -0.675 local terms energy: -698.287212 where: bonds (distance) C4'-P energy: -119.617 bonds (distance) P-C4' energy: -124.630 flat angles C4'-P-C4' energy: -152.964 flat angles P-C4'-P energy: -99.858 tors. eta vs tors. theta energy: -201.218 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2057.085134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.085134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.448828 (E_RNA) where: Base-Base interactions energy: -1400.814 where: short stacking energy: -579.789 Base-Backbone interact. energy: -2.949 local terms energy: -655.685913 where: bonds (distance) C4'-P energy: -112.869 bonds (distance) P-C4' energy: -120.793 flat angles C4'-P-C4' energy: -138.038 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -187.380 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: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2043.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.070278 (E_RNA) where: Base-Base interactions energy: -1418.573 where: short stacking energy: -586.849 Base-Backbone interact. energy: -2.059 local terms energy: -624.438557 where: bonds (distance) C4'-P energy: -101.816 bonds (distance) P-C4' energy: -116.761 flat angles C4'-P-C4' energy: -131.832 flat angles P-C4'-P energy: -86.185 tors. eta vs tors. theta energy: -187.844 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1991.208406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.208406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.492990 (E_RNA) where: Base-Base interactions energy: -1405.475 where: short stacking energy: -573.606 Base-Backbone interact. energy: 1.711 local terms energy: -588.728374 where: bonds (distance) C4'-P energy: -103.108 bonds (distance) P-C4' energy: -100.419 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -90.853 tors. eta vs tors. theta energy: -171.515 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1836.087005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.087005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.499734 (E_RNA) where: Base-Base interactions energy: -1223.907 where: short stacking energy: -536.210 Base-Backbone interact. energy: -3.254 local terms energy: -613.338042 where: bonds (distance) C4'-P energy: -113.901 bonds (distance) P-C4' energy: -113.047 flat angles C4'-P-C4' energy: -129.370 flat angles P-C4'-P energy: -81.347 tors. eta vs tors. theta energy: -175.673 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1706.330437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.330437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.597086 (E_RNA) where: Base-Base interactions energy: -1170.570 where: short stacking energy: -498.383 Base-Backbone interact. energy: -0.910 local terms energy: -537.116827 where: bonds (distance) C4'-P energy: -86.465 bonds (distance) P-C4' energy: -117.736 flat angles C4'-P-C4' energy: -117.569 flat angles P-C4'-P energy: -83.477 tors. eta vs tors. theta energy: -131.870 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1658.135171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.135171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.629649 (E_RNA) where: Base-Base interactions energy: -1132.088 where: short stacking energy: -455.933 Base-Backbone interact. energy: -3.066 local terms energy: -525.475865 where: bonds (distance) C4'-P energy: -94.111 bonds (distance) P-C4' energy: -79.583 flat angles C4'-P-C4' energy: -123.711 flat angles P-C4'-P energy: -83.855 tors. eta vs tors. theta energy: -144.215 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: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1564.771383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.388921 (E_RNA) where: Base-Base interactions energy: -1089.737 where: short stacking energy: -435.119 Base-Backbone interact. energy: 0.188 local terms energy: -478.839615 where: bonds (distance) C4'-P energy: -105.202 bonds (distance) P-C4' energy: -105.376 flat angles C4'-P-C4' energy: -99.042 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -124.636 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1510.469850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.469850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.045700 (E_RNA) where: Base-Base interactions energy: -1023.966 where: short stacking energy: -437.318 Base-Backbone interact. energy: 1.059 local terms energy: -495.138134 where: bonds (distance) C4'-P energy: -98.720 bonds (distance) P-C4' energy: -96.009 flat angles C4'-P-C4' energy: -115.856 flat angles P-C4'-P energy: -64.813 tors. eta vs tors. theta energy: -119.740 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2291.418862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.418862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.397957 (E_RNA) where: Base-Base interactions energy: -1587.221 where: short stacking energy: -662.437 Base-Backbone interact. energy: -2.948 local terms energy: -703.229322 where: bonds (distance) C4'-P energy: -120.408 bonds (distance) P-C4' energy: -127.259 flat angles C4'-P-C4' energy: -146.291 flat angles P-C4'-P energy: -100.248 tors. eta vs tors. theta energy: -209.024 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2184.296274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.296274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.655063 (E_RNA) where: Base-Base interactions energy: -1496.468 where: short stacking energy: -639.566 Base-Backbone interact. energy: -1.150 local terms energy: -690.037866 where: bonds (distance) C4'-P energy: -130.179 bonds (distance) P-C4' energy: -116.006 flat angles C4'-P-C4' energy: -140.216 flat angles P-C4'-P energy: -96.527 tors. eta vs tors. theta energy: -207.110 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2060.868101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.868101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.635275 (E_RNA) where: Base-Base interactions energy: -1403.974 where: short stacking energy: -592.027 Base-Backbone interact. energy: 0.228 local terms energy: -660.888752 where: bonds (distance) C4'-P energy: -113.468 bonds (distance) P-C4' energy: -112.387 flat angles C4'-P-C4' energy: -146.518 flat angles P-C4'-P energy: -99.933 tors. eta vs tors. theta energy: -188.582 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2040.671322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.671322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.487138 (E_RNA) where: Base-Base interactions energy: -1379.976 where: short stacking energy: -588.983 Base-Backbone interact. energy: -1.507 local terms energy: -661.003889 where: bonds (distance) C4'-P energy: -121.121 bonds (distance) P-C4' energy: -119.413 flat angles C4'-P-C4' energy: -139.582 flat angles P-C4'-P energy: -89.888 tors. eta vs tors. theta energy: -191.000 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: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2006.871870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.871870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.657828 (E_RNA) where: Base-Base interactions energy: -1380.073 where: short stacking energy: -566.162 Base-Backbone interact. energy: -0.282 local terms energy: -629.303194 where: bonds (distance) C4'-P energy: -107.868 bonds (distance) P-C4' energy: -128.227 flat angles C4'-P-C4' energy: -131.177 flat angles P-C4'-P energy: -77.524 tors. eta vs tors. theta energy: -184.508 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1809.757346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.757346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.416479 (E_RNA) where: Base-Base interactions energy: -1263.310 where: short stacking energy: -536.492 Base-Backbone interact. energy: -1.582 local terms energy: -547.524606 where: bonds (distance) C4'-P energy: -100.243 bonds (distance) P-C4' energy: -100.979 flat angles C4'-P-C4' energy: -127.040 flat angles P-C4'-P energy: -62.546 tors. eta vs tors. theta energy: -156.717 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1799.985602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.985602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.757849 (E_RNA) where: Base-Base interactions energy: -1238.896 where: short stacking energy: -516.357 Base-Backbone interact. energy: -2.469 local terms energy: -561.393360 where: bonds (distance) C4'-P energy: -92.658 bonds (distance) P-C4' energy: -102.667 flat angles C4'-P-C4' energy: -116.727 flat angles P-C4'-P energy: -78.763 tors. eta vs tors. theta energy: -170.579 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1633.533517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.533517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.123979 (E_RNA) where: Base-Base interactions energy: -1106.969 where: short stacking energy: -465.897 Base-Backbone interact. energy: -0.619 local terms energy: -529.535263 where: bonds (distance) C4'-P energy: -95.554 bonds (distance) P-C4' energy: -104.536 flat angles C4'-P-C4' energy: -101.433 flat angles P-C4'-P energy: -84.791 tors. eta vs tors. theta energy: -143.222 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1549.005510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.005510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.360848 (E_RNA) where: Base-Base interactions energy: -1064.610 where: short stacking energy: -427.071 Base-Backbone interact. energy: 0.378 local terms energy: -489.129400 where: bonds (distance) C4'-P energy: -100.365 bonds (distance) P-C4' energy: -91.581 flat angles C4'-P-C4' energy: -121.470 flat angles P-C4'-P energy: -55.271 tors. eta vs tors. theta energy: -120.443 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1525.696418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.696418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.091874 (E_RNA) where: Base-Base interactions energy: -1058.305 where: short stacking energy: -451.518 Base-Backbone interact. energy: 4.320 local terms energy: -477.106587 where: bonds (distance) C4'-P energy: -88.957 bonds (distance) P-C4' energy: -94.183 flat angles C4'-P-C4' energy: -113.822 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -125.328 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2265.643873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.643873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.891716 (E_RNA) where: Base-Base interactions energy: -1568.013 where: short stacking energy: -645.819 Base-Backbone interact. energy: -2.897 local terms energy: -697.981778 where: bonds (distance) C4'-P energy: -134.456 bonds (distance) P-C4' energy: -119.280 flat angles C4'-P-C4' energy: -144.276 flat angles P-C4'-P energy: -80.112 tors. eta vs tors. theta energy: -219.858 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2184.793801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.793801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.720431 (E_RNA) where: Base-Base interactions energy: -1480.367 where: short stacking energy: -638.405 Base-Backbone interact. energy: -2.679 local terms energy: -705.673915 where: bonds (distance) C4'-P energy: -128.190 bonds (distance) P-C4' energy: -119.024 flat angles C4'-P-C4' energy: -143.727 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -210.946 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2084.442761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.442761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.722198 (E_RNA) where: Base-Base interactions energy: -1428.213 where: short stacking energy: -596.575 Base-Backbone interact. energy: -1.909 local terms energy: -656.599856 where: bonds (distance) C4'-P energy: -104.746 bonds (distance) P-C4' energy: -132.583 flat angles C4'-P-C4' energy: -127.577 flat angles P-C4'-P energy: -97.744 tors. eta vs tors. theta energy: -193.950 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2028.092982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.092982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.800507 (E_RNA) where: Base-Base interactions energy: -1407.725 where: short stacking energy: -589.491 Base-Backbone interact. energy: -1.544 local terms energy: -621.530956 where: bonds (distance) C4'-P energy: -114.390 bonds (distance) P-C4' energy: -109.580 flat angles C4'-P-C4' energy: -131.175 flat angles P-C4'-P energy: -76.943 tors. eta vs tors. theta energy: -189.443 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: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2020.156504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.156504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.674818 (E_RNA) where: Base-Base interactions energy: -1380.198 where: short stacking energy: -580.616 Base-Backbone interact. energy: 0.271 local terms energy: -642.747531 where: bonds (distance) C4'-P energy: -126.438 bonds (distance) P-C4' energy: -113.139 flat angles C4'-P-C4' energy: -133.327 flat angles P-C4'-P energy: -72.136 tors. eta vs tors. theta energy: -197.707 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: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1836.718666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.718666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.798316 (E_RNA) where: Base-Base interactions energy: -1251.132 where: short stacking energy: -513.710 Base-Backbone interact. energy: -2.347 local terms energy: -588.319728 where: bonds (distance) C4'-P energy: -115.628 bonds (distance) P-C4' energy: -102.534 flat angles C4'-P-C4' energy: -130.696 flat angles P-C4'-P energy: -81.123 tors. eta vs tors. theta energy: -158.339 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1782.307378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.307378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.016312 (E_RNA) where: Base-Base interactions energy: -1242.038 where: short stacking energy: -517.924 Base-Backbone interact. energy: -2.478 local terms energy: -540.500152 where: bonds (distance) C4'-P energy: -91.986 bonds (distance) P-C4' energy: -86.253 flat angles C4'-P-C4' energy: -126.186 flat angles P-C4'-P energy: -66.832 tors. eta vs tors. theta energy: -169.244 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1667.352874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.352874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.263902 (E_RNA) where: Base-Base interactions energy: -1144.579 where: short stacking energy: -485.838 Base-Backbone interact. energy: 0.627 local terms energy: -527.312125 where: bonds (distance) C4'-P energy: -98.336 bonds (distance) P-C4' energy: -101.325 flat angles C4'-P-C4' energy: -111.715 flat angles P-C4'-P energy: -77.122 tors. eta vs tors. theta energy: -138.814 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: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1576.301661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.301661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.954333 (E_RNA) where: Base-Base interactions energy: -1109.688 where: short stacking energy: -440.342 Base-Backbone interact. energy: -1.521 local terms energy: -468.746060 where: bonds (distance) C4'-P energy: -92.570 bonds (distance) P-C4' energy: -86.756 flat angles C4'-P-C4' energy: -96.276 flat angles P-C4'-P energy: -69.791 tors. eta vs tors. theta energy: -123.353 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: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1496.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.511257 (E_RNA) where: Base-Base interactions energy: -1003.667 where: short stacking energy: -414.997 Base-Backbone interact. energy: -1.354 local terms energy: -501.489875 where: bonds (distance) C4'-P energy: -95.999 bonds (distance) P-C4' energy: -113.266 flat angles C4'-P-C4' energy: -108.928 flat angles P-C4'-P energy: -66.405 tors. eta vs tors. theta energy: -116.891 Dist. restrs. and SS energy: 9.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2270.935241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.935241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.996775 (E_RNA) where: Base-Base interactions energy: -1558.061 where: short stacking energy: -664.610 Base-Backbone interact. energy: -2.641 local terms energy: -712.294885 where: bonds (distance) C4'-P energy: -138.255 bonds (distance) P-C4' energy: -131.636 flat angles C4'-P-C4' energy: -146.906 flat angles P-C4'-P energy: -83.384 tors. eta vs tors. theta energy: -212.114 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2189.036289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.036289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.831668 (E_RNA) where: Base-Base interactions energy: -1509.614 where: short stacking energy: -657.962 Base-Backbone interact. energy: -1.847 local terms energy: -680.370241 where: bonds (distance) C4'-P energy: -113.754 bonds (distance) P-C4' energy: -123.201 flat angles C4'-P-C4' energy: -149.332 flat angles P-C4'-P energy: -86.463 tors. eta vs tors. theta energy: -207.620 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2096.564284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.564284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.397519 (E_RNA) where: Base-Base interactions energy: -1447.926 where: short stacking energy: -597.180 Base-Backbone interact. energy: 3.028 local terms energy: -653.499631 where: bonds (distance) C4'-P energy: -111.774 bonds (distance) P-C4' energy: -126.137 flat angles C4'-P-C4' energy: -133.527 flat angles P-C4'-P energy: -82.706 tors. eta vs tors. theta energy: -199.356 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2023.247458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.247458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.078613 (E_RNA) where: Base-Base interactions energy: -1399.501 where: short stacking energy: -561.624 Base-Backbone interact. energy: -1.302 local terms energy: -625.275375 where: bonds (distance) C4'-P energy: -106.669 bonds (distance) P-C4' energy: -116.253 flat angles C4'-P-C4' energy: -129.559 flat angles P-C4'-P energy: -94.817 tors. eta vs tors. theta energy: -177.977 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: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2016.334254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.334254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.700524 (E_RNA) where: Base-Base interactions energy: -1388.644 where: short stacking energy: -576.782 Base-Backbone interact. energy: -0.322 local terms energy: -628.734510 where: bonds (distance) C4'-P energy: -123.177 bonds (distance) P-C4' energy: -106.258 flat angles C4'-P-C4' energy: -130.347 flat angles P-C4'-P energy: -88.060 tors. eta vs tors. theta energy: -180.892 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1830.023570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.023570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.191477 (E_RNA) where: Base-Base interactions energy: -1247.338 where: short stacking energy: -522.213 Base-Backbone interact. energy: -1.481 local terms energy: -589.372403 where: bonds (distance) C4'-P energy: -116.265 bonds (distance) P-C4' energy: -112.181 flat angles C4'-P-C4' energy: -124.336 flat angles P-C4'-P energy: -84.356 tors. eta vs tors. theta energy: -152.234 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: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1766.949854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.949854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.502129 (E_RNA) where: Base-Base interactions energy: -1213.168 where: short stacking energy: -520.921 Base-Backbone interact. energy: -2.542 local terms energy: -552.792201 where: bonds (distance) C4'-P energy: -110.933 bonds (distance) P-C4' energy: -97.997 flat angles C4'-P-C4' energy: -112.091 flat angles P-C4'-P energy: -76.058 tors. eta vs tors. theta energy: -155.714 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1638.446379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.446379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.321439 (E_RNA) where: Base-Base interactions energy: -1147.417 where: short stacking energy: -447.248 Base-Backbone interact. energy: -2.769 local terms energy: -493.135361 where: bonds (distance) C4'-P energy: -92.618 bonds (distance) P-C4' energy: -109.486 flat angles C4'-P-C4' energy: -99.246 flat angles P-C4'-P energy: -61.454 tors. eta vs tors. theta energy: -130.331 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1606.499075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.499075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.057629 (E_RNA) where: Base-Base interactions energy: -1113.129 where: short stacking energy: -450.525 Base-Backbone interact. energy: 1.376 local terms energy: -498.304913 where: bonds (distance) C4'-P energy: -94.374 bonds (distance) P-C4' energy: -98.690 flat angles C4'-P-C4' energy: -113.764 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -138.901 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1481.767436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.767436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.660119 (E_RNA) where: Base-Base interactions energy: -1011.223 where: short stacking energy: -427.353 Base-Backbone interact. energy: 0.758 local terms energy: -479.195181 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -86.837 flat angles C4'-P-C4' energy: -110.904 flat angles P-C4'-P energy: -60.254 tors. eta vs tors. theta energy: -118.400 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2263.656977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.656977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.541315 (E_RNA) where: Base-Base interactions energy: -1560.594 where: short stacking energy: -652.250 Base-Backbone interact. energy: -2.077 local terms energy: -702.871128 where: bonds (distance) C4'-P energy: -127.237 bonds (distance) P-C4' energy: -130.776 flat angles C4'-P-C4' energy: -140.412 flat angles P-C4'-P energy: -102.534 tors. eta vs tors. theta energy: -201.912 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: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2173.149362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.149362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.871433 (E_RNA) where: Base-Base interactions energy: -1487.963 where: short stacking energy: -630.563 Base-Backbone interact. energy: 0.438 local terms energy: -687.346690 where: bonds (distance) C4'-P energy: -133.814 bonds (distance) P-C4' energy: -109.569 flat angles C4'-P-C4' energy: -146.849 flat angles P-C4'-P energy: -90.382 tors. eta vs tors. theta energy: -206.734 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2103.891938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.891938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.937250 (E_RNA) where: Base-Base interactions energy: -1467.360 where: short stacking energy: -607.099 Base-Backbone interact. energy: -3.398 local terms energy: -635.178604 where: bonds (distance) C4'-P energy: -114.334 bonds (distance) P-C4' energy: -99.677 flat angles C4'-P-C4' energy: -143.643 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -187.077 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2004.385623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.385623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.525109 (E_RNA) where: Base-Base interactions energy: -1377.845 where: short stacking energy: -584.842 Base-Backbone interact. energy: -2.309 local terms energy: -627.370887 where: bonds (distance) C4'-P energy: -124.965 bonds (distance) P-C4' energy: -106.947 flat angles C4'-P-C4' energy: -132.951 flat angles P-C4'-P energy: -83.726 tors. eta vs tors. theta energy: -178.781 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2016.711516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.711516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.479616 (E_RNA) where: Base-Base interactions energy: -1399.048 where: short stacking energy: -587.047 Base-Backbone interact. energy: -1.196 local terms energy: -618.235495 where: bonds (distance) C4'-P energy: -117.844 bonds (distance) P-C4' energy: -109.229 flat angles C4'-P-C4' energy: -116.486 flat angles P-C4'-P energy: -78.595 tors. eta vs tors. theta energy: -196.082 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1868.977102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.977102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.110036 (E_RNA) where: Base-Base interactions energy: -1272.617 where: short stacking energy: -540.017 Base-Backbone interact. energy: 1.203 local terms energy: -601.695983 where: bonds (distance) C4'-P energy: -111.198 bonds (distance) P-C4' energy: -106.687 flat angles C4'-P-C4' energy: -128.234 flat angles P-C4'-P energy: -81.145 tors. eta vs tors. theta energy: -174.433 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: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1739.475711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.475711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.438859 (E_RNA) where: Base-Base interactions energy: -1167.963 where: short stacking energy: -486.248 Base-Backbone interact. energy: -1.982 local terms energy: -572.493981 where: bonds (distance) C4'-P energy: -105.333 bonds (distance) P-C4' energy: -111.543 flat angles C4'-P-C4' energy: -121.456 flat angles P-C4'-P energy: -73.764 tors. eta vs tors. theta energy: -160.398 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: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1744.023212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.023212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.147161 (E_RNA) where: Base-Base interactions energy: -1185.066 where: short stacking energy: -473.674 Base-Backbone interact. energy: -2.905 local terms energy: -563.175852 where: bonds (distance) C4'-P energy: -94.171 bonds (distance) P-C4' energy: -110.539 flat angles C4'-P-C4' energy: -132.137 flat angles P-C4'-P energy: -79.284 tors. eta vs tors. theta energy: -147.044 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1572.795423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.795423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.304186 (E_RNA) where: Base-Base interactions energy: -1094.935 where: short stacking energy: -453.743 Base-Backbone interact. energy: 2.736 local terms energy: -485.105814 where: bonds (distance) C4'-P energy: -90.523 bonds (distance) P-C4' energy: -104.992 flat angles C4'-P-C4' energy: -108.641 flat angles P-C4'-P energy: -57.907 tors. eta vs tors. theta energy: -123.042 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1532.348149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.348149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.985197 (E_RNA) where: Base-Base interactions energy: -1048.347 where: short stacking energy: -416.337 Base-Backbone interact. energy: -2.136 local terms energy: -486.501686 where: bonds (distance) C4'-P energy: -79.011 bonds (distance) P-C4' energy: -104.753 flat angles C4'-P-C4' energy: -112.373 flat angles P-C4'-P energy: -68.129 tors. eta vs tors. theta energy: -122.236 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2264.342583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.342583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.702927 (E_RNA) where: Base-Base interactions energy: -1576.289 where: short stacking energy: -661.413 Base-Backbone interact. energy: -1.258 local terms energy: -690.156126 where: bonds (distance) C4'-P energy: -132.830 bonds (distance) P-C4' energy: -119.193 flat angles C4'-P-C4' energy: -140.408 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -207.004 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2194.952483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.952483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.847613 (E_RNA) where: Base-Base interactions energy: -1496.367 where: short stacking energy: -643.500 Base-Backbone interact. energy: -1.383 local terms energy: -699.096878 where: bonds (distance) C4'-P energy: -112.888 bonds (distance) P-C4' energy: -123.581 flat angles C4'-P-C4' energy: -144.798 flat angles P-C4'-P energy: -107.059 tors. eta vs tors. theta energy: -210.771 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2123.905426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.905426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.351103 (E_RNA) where: Base-Base interactions energy: -1461.483 where: short stacking energy: -614.620 Base-Backbone interact. energy: -2.878 local terms energy: -661.990352 where: bonds (distance) C4'-P energy: -116.527 bonds (distance) P-C4' energy: -111.196 flat angles C4'-P-C4' energy: -142.135 flat angles P-C4'-P energy: -88.821 tors. eta vs tors. theta energy: -203.311 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2061.287064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.287064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.522855 (E_RNA) where: Base-Base interactions energy: -1401.249 where: short stacking energy: -589.443 Base-Backbone interact. energy: 0.034 local terms energy: -662.308366 where: bonds (distance) C4'-P energy: -119.597 bonds (distance) P-C4' energy: -114.551 flat angles C4'-P-C4' energy: -144.264 flat angles P-C4'-P energy: -89.794 tors. eta vs tors. theta energy: -194.102 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: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1921.410422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.410422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.727341 (E_RNA) where: Base-Base interactions energy: -1325.539 where: short stacking energy: -549.356 Base-Backbone interact. energy: -0.534 local terms energy: -599.654291 where: bonds (distance) C4'-P energy: -89.844 bonds (distance) P-C4' energy: -105.649 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -89.580 tors. eta vs tors. theta energy: -176.307 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: 355 Temperature: 1.150000 Total energy: -1881.935181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.935181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.185883 (E_RNA) where: Base-Base interactions energy: -1270.562 where: short stacking energy: -519.029 Base-Backbone interact. energy: -0.082 local terms energy: -613.542109 where: bonds (distance) C4'-P energy: -111.421 bonds (distance) P-C4' energy: -116.081 flat angles C4'-P-C4' energy: -136.595 flat angles P-C4'-P energy: -88.729 tors. eta vs tors. theta energy: -160.716 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1714.048519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.048519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.201096 (E_RNA) where: Base-Base interactions energy: -1145.271 where: short stacking energy: -484.977 Base-Backbone interact. energy: -1.631 local terms energy: -571.298742 where: bonds (distance) C4'-P energy: -96.158 bonds (distance) P-C4' energy: -117.691 flat angles C4'-P-C4' energy: -118.814 flat angles P-C4'-P energy: -90.410 tors. eta vs tors. theta energy: -148.227 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1679.625108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.625108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.432050 (E_RNA) where: Base-Base interactions energy: -1163.368 where: short stacking energy: -445.306 Base-Backbone interact. energy: -2.446 local terms energy: -516.617498 where: bonds (distance) C4'-P energy: -100.283 bonds (distance) P-C4' energy: -102.976 flat angles C4'-P-C4' energy: -108.417 flat angles P-C4'-P energy: -58.981 tors. eta vs tors. theta energy: -145.960 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: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1559.988893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.988893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.449923 (E_RNA) where: Base-Base interactions energy: -1047.936 where: short stacking energy: -433.246 Base-Backbone interact. energy: -0.393 local terms energy: -521.120197 where: bonds (distance) C4'-P energy: -105.321 bonds (distance) P-C4' energy: -93.110 flat angles C4'-P-C4' energy: -119.071 flat angles P-C4'-P energy: -68.909 tors. eta vs tors. theta energy: -134.709 Dist. restrs. and SS energy: 9.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1480.038079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.038079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.057176 (E_RNA) where: Base-Base interactions energy: -1023.281 where: short stacking energy: -424.385 Base-Backbone interact. energy: 7.008 local terms energy: -470.784598 where: bonds (distance) C4'-P energy: -91.796 bonds (distance) P-C4' energy: -85.757 flat angles C4'-P-C4' energy: -98.766 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -132.674 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2280.202440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.202440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.312387 (E_RNA) where: Base-Base interactions energy: -1570.227 where: short stacking energy: -661.939 Base-Backbone interact. energy: -1.313 local terms energy: -710.772369 where: bonds (distance) C4'-P energy: -117.163 bonds (distance) P-C4' energy: -123.503 flat angles C4'-P-C4' energy: -152.600 flat angles P-C4'-P energy: -108.899 tors. eta vs tors. theta energy: -208.608 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2192.367880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.367880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.991801 (E_RNA) where: Base-Base interactions energy: -1512.072 where: short stacking energy: -656.171 Base-Backbone interact. energy: -1.408 local terms energy: -683.512134 where: bonds (distance) C4'-P energy: -124.842 bonds (distance) P-C4' energy: -120.256 flat angles C4'-P-C4' energy: -139.425 flat angles P-C4'-P energy: -84.537 tors. eta vs tors. theta energy: -214.452 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: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2130.074363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.074363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.361174 (E_RNA) where: Base-Base interactions energy: -1468.921 where: short stacking energy: -596.689 Base-Backbone interact. energy: 0.891 local terms energy: -665.330944 where: bonds (distance) C4'-P energy: -130.592 bonds (distance) P-C4' energy: -116.999 flat angles C4'-P-C4' energy: -127.951 flat angles P-C4'-P energy: -90.602 tors. eta vs tors. theta energy: -199.187 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: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2052.685904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.685904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.362319 (E_RNA) where: Base-Base interactions energy: -1408.352 where: short stacking energy: -578.152 Base-Backbone interact. energy: 3.079 local terms energy: -649.089357 where: bonds (distance) C4'-P energy: -107.843 bonds (distance) P-C4' energy: -133.640 flat angles C4'-P-C4' energy: -138.663 flat angles P-C4'-P energy: -77.679 tors. eta vs tors. theta energy: -191.264 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: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1930.450238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.450238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.228008 (E_RNA) where: Base-Base interactions energy: -1309.348 where: short stacking energy: -557.579 Base-Backbone interact. energy: -3.203 local terms energy: -620.677854 where: bonds (distance) C4'-P energy: -111.857 bonds (distance) P-C4' energy: -118.730 flat angles C4'-P-C4' energy: -127.697 flat angles P-C4'-P energy: -78.764 tors. eta vs tors. theta energy: -183.630 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1884.145923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.624427 (E_RNA) where: Base-Base interactions energy: -1294.228 where: short stacking energy: -519.709 Base-Backbone interact. energy: -1.680 local terms energy: -591.717096 where: bonds (distance) C4'-P energy: -106.446 bonds (distance) P-C4' energy: -114.054 flat angles C4'-P-C4' energy: -134.333 flat angles P-C4'-P energy: -79.704 tors. eta vs tors. theta energy: -157.181 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: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1712.655199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.655199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.795110 (E_RNA) where: Base-Base interactions energy: -1159.266 where: short stacking energy: -510.800 Base-Backbone interact. energy: -1.851 local terms energy: -555.678556 where: bonds (distance) C4'-P energy: -99.846 bonds (distance) P-C4' energy: -104.445 flat angles C4'-P-C4' energy: -121.469 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -157.472 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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1668.103551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.103551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.468330 (E_RNA) where: Base-Base interactions energy: -1117.617 where: short stacking energy: -461.328 Base-Backbone interact. energy: -0.022 local terms energy: -553.829445 where: bonds (distance) C4'-P energy: -100.310 bonds (distance) P-C4' energy: -100.020 flat angles C4'-P-C4' energy: -117.557 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -146.539 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: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1572.908300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.908300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.207769 (E_RNA) where: Base-Base interactions energy: -1099.937 where: short stacking energy: -445.271 Base-Backbone interact. energy: -1.192 local terms energy: -475.078884 where: bonds (distance) C4'-P energy: -81.969 bonds (distance) P-C4' energy: -93.697 flat angles C4'-P-C4' energy: -114.175 flat angles P-C4'-P energy: -59.409 tors. eta vs tors. theta energy: -125.829 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1494.923644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.923644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.980394 (E_RNA) where: Base-Base interactions energy: -1037.337 where: short stacking energy: -434.966 Base-Backbone interact. energy: -1.107 local terms energy: -460.536473 where: bonds (distance) C4'-P energy: -67.621 bonds (distance) P-C4' energy: -100.531 flat angles C4'-P-C4' energy: -104.646 flat angles P-C4'-P energy: -62.917 tors. eta vs tors. theta energy: -124.823 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2266.782734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.782734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.668630 (E_RNA) where: Base-Base interactions energy: -1558.250 where: short stacking energy: -640.557 Base-Backbone interact. energy: -0.536 local terms energy: -710.882837 where: bonds (distance) C4'-P energy: -119.716 bonds (distance) P-C4' energy: -127.231 flat angles C4'-P-C4' energy: -153.061 flat angles P-C4'-P energy: -107.595 tors. eta vs tors. theta energy: -203.279 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2216.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.097711 (E_RNA) where: Base-Base interactions energy: -1537.590 where: short stacking energy: -639.536 Base-Backbone interact. energy: -1.351 local terms energy: -679.156541 where: bonds (distance) C4'-P energy: -125.926 bonds (distance) P-C4' energy: -116.954 flat angles C4'-P-C4' energy: -139.836 flat angles P-C4'-P energy: -91.928 tors. eta vs tors. theta energy: -204.512 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2134.083906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.083906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.332624 (E_RNA) where: Base-Base interactions energy: -1474.828 where: short stacking energy: -631.672 Base-Backbone interact. energy: -1.265 local terms energy: -660.239275 where: bonds (distance) C4'-P energy: -100.650 bonds (distance) P-C4' energy: -114.453 flat angles C4'-P-C4' energy: -141.984 flat angles P-C4'-P energy: -97.929 tors. eta vs tors. theta energy: -205.223 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2049.611307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.611307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.351569 (E_RNA) where: Base-Base interactions energy: -1385.823 where: short stacking energy: -601.114 Base-Backbone interact. energy: -2.500 local terms energy: -663.029377 where: bonds (distance) C4'-P energy: -112.760 bonds (distance) P-C4' energy: -120.755 flat angles C4'-P-C4' energy: -141.345 flat angles P-C4'-P energy: -87.905 tors. eta vs tors. theta energy: -200.264 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1887.684180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.684180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.669366 (E_RNA) where: Base-Base interactions energy: -1308.719 where: short stacking energy: -530.498 Base-Backbone interact. energy: -1.620 local terms energy: -581.329841 where: bonds (distance) C4'-P energy: -111.312 bonds (distance) P-C4' energy: -116.423 flat angles C4'-P-C4' energy: -114.772 flat angles P-C4'-P energy: -64.643 tors. eta vs tors. theta energy: -174.179 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: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1873.910493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.910493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.172544 (E_RNA) where: Base-Base interactions energy: -1287.722 where: short stacking energy: -536.939 Base-Backbone interact. energy: 3.940 local terms energy: -593.391055 where: bonds (distance) C4'-P energy: -110.765 bonds (distance) P-C4' energy: -107.151 flat angles C4'-P-C4' energy: -133.640 flat angles P-C4'-P energy: -76.000 tors. eta vs tors. theta energy: -165.836 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: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1733.970640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.970640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.054264 (E_RNA) where: Base-Base interactions energy: -1177.829 where: short stacking energy: -498.887 Base-Backbone interact. energy: -0.011 local terms energy: -559.214055 where: bonds (distance) C4'-P energy: -114.620 bonds (distance) P-C4' energy: -110.102 flat angles C4'-P-C4' energy: -119.377 flat angles P-C4'-P energy: -64.090 tors. eta vs tors. theta energy: -151.025 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1671.664971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.664971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.317269 (E_RNA) where: Base-Base interactions energy: -1122.119 where: short stacking energy: -465.091 Base-Backbone interact. energy: -0.971 local terms energy: -551.227796 where: bonds (distance) C4'-P energy: -110.281 bonds (distance) P-C4' energy: -104.275 flat angles C4'-P-C4' energy: -116.723 flat angles P-C4'-P energy: -82.246 tors. eta vs tors. theta energy: -137.703 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: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1572.486235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.486235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.218821 (E_RNA) where: Base-Base interactions energy: -1080.722 where: short stacking energy: -438.342 Base-Backbone interact. energy: -2.559 local terms energy: -494.937545 where: bonds (distance) C4'-P energy: -93.153 bonds (distance) P-C4' energy: -93.334 flat angles C4'-P-C4' energy: -111.028 flat angles P-C4'-P energy: -71.109 tors. eta vs tors. theta energy: -126.313 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1512.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.855478 (E_RNA) where: Base-Base interactions energy: -1013.054 where: short stacking energy: -435.472 Base-Backbone interact. energy: -3.139 local terms energy: -510.662211 where: bonds (distance) C4'-P energy: -110.488 bonds (distance) P-C4' energy: -89.216 flat angles C4'-P-C4' energy: -114.095 flat angles P-C4'-P energy: -67.927 tors. eta vs tors. theta energy: -128.937 Dist. restrs. and SS energy: 14.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2260.019344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.019344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.296059 (E_RNA) where: Base-Base interactions energy: -1569.014 where: short stacking energy: -646.663 Base-Backbone interact. energy: -0.415 local terms energy: -692.866899 where: bonds (distance) C4'-P energy: -108.983 bonds (distance) P-C4' energy: -128.631 flat angles C4'-P-C4' energy: -142.178 flat angles P-C4'-P energy: -103.693 tors. eta vs tors. theta energy: -209.382 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: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2190.993498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.993498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.373198 (E_RNA) where: Base-Base interactions energy: -1522.736 where: short stacking energy: -625.625 Base-Backbone interact. energy: -0.621 local terms energy: -670.016195 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -121.824 flat angles C4'-P-C4' energy: -136.965 flat angles P-C4'-P energy: -88.848 tors. eta vs tors. theta energy: -200.443 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2152.120432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.120432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.967849 (E_RNA) where: Base-Base interactions energy: -1483.207 where: short stacking energy: -629.019 Base-Backbone interact. energy: -1.109 local terms energy: -669.651519 where: bonds (distance) C4'-P energy: -101.581 bonds (distance) P-C4' energy: -125.719 flat angles C4'-P-C4' energy: -136.676 flat angles P-C4'-P energy: -99.860 tors. eta vs tors. theta energy: -205.816 Dist. restrs. and SS energy: 1.847 (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: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2078.883334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.883334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.626486 (E_RNA) where: Base-Base interactions energy: -1456.394 where: short stacking energy: -600.577 Base-Backbone interact. energy: 0.661 local terms energy: -625.893320 where: bonds (distance) C4'-P energy: -115.074 bonds (distance) P-C4' energy: -105.108 flat angles C4'-P-C4' energy: -132.135 flat angles P-C4'-P energy: -83.863 tors. eta vs tors. theta energy: -189.712 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1932.102143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.102143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.182860 (E_RNA) where: Base-Base interactions energy: -1334.136 where: short stacking energy: -541.201 Base-Backbone interact. energy: -1.945 local terms energy: -599.101722 where: bonds (distance) C4'-P energy: -119.759 bonds (distance) P-C4' energy: -105.726 flat angles C4'-P-C4' energy: -127.237 flat angles P-C4'-P energy: -87.984 tors. eta vs tors. theta energy: -158.395 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: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1855.906084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.906084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.798751 (E_RNA) where: Base-Base interactions energy: -1265.352 where: short stacking energy: -524.244 Base-Backbone interact. energy: -0.949 local terms energy: -593.497468 where: bonds (distance) C4'-P energy: -109.925 bonds (distance) P-C4' energy: -101.784 flat angles C4'-P-C4' energy: -127.207 flat angles P-C4'-P energy: -84.334 tors. eta vs tors. theta energy: -170.247 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1687.888053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.888053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.713857 (E_RNA) where: Base-Base interactions energy: -1125.839 where: short stacking energy: -468.470 Base-Backbone interact. energy: -1.927 local terms energy: -562.948165 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -108.832 flat angles C4'-P-C4' energy: -118.007 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -142.332 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1691.883582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.883582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.439659 (E_RNA) where: Base-Base interactions energy: -1158.917 where: short stacking energy: -467.603 Base-Backbone interact. energy: -0.750 local terms energy: -536.772664 where: bonds (distance) C4'-P energy: -98.859 bonds (distance) P-C4' energy: -100.798 flat angles C4'-P-C4' energy: -109.433 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -155.654 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1566.723706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.723706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.991459 (E_RNA) where: Base-Base interactions energy: -1054.563 where: short stacking energy: -452.250 Base-Backbone interact. energy: -0.397 local terms energy: -518.031307 where: bonds (distance) C4'-P energy: -112.215 bonds (distance) P-C4' energy: -84.477 flat angles C4'-P-C4' energy: -114.458 flat angles P-C4'-P energy: -78.487 tors. eta vs tors. theta energy: -128.395 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1577.334591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.334591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.791646 (E_RNA) where: Base-Base interactions energy: -1082.622 where: short stacking energy: -437.391 Base-Backbone interact. energy: 2.142 local terms energy: -501.311762 where: bonds (distance) C4'-P energy: -89.877 bonds (distance) P-C4' energy: -105.856 flat angles C4'-P-C4' energy: -105.590 flat angles P-C4'-P energy: -67.882 tors. eta vs tors. theta energy: -132.107 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2254.539857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.539857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.550893 (E_RNA) where: Base-Base interactions energy: -1536.635 where: short stacking energy: -632.506 Base-Backbone interact. energy: -4.685 local terms energy: -717.230776 where: bonds (distance) C4'-P energy: -130.774 bonds (distance) P-C4' energy: -130.170 flat angles C4'-P-C4' energy: -136.479 flat angles P-C4'-P energy: -104.804 tors. eta vs tors. theta energy: -215.003 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2174.311531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.311531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.115881 (E_RNA) where: Base-Base interactions energy: -1511.241 where: short stacking energy: -625.729 Base-Backbone interact. energy: -2.466 local terms energy: -662.408609 where: bonds (distance) C4'-P energy: -114.261 bonds (distance) P-C4' energy: -120.205 flat angles C4'-P-C4' energy: -140.261 flat angles P-C4'-P energy: -90.972 tors. eta vs tors. theta energy: -196.709 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2158.593216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.593216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.912440 (E_RNA) where: Base-Base interactions energy: -1482.831 where: short stacking energy: -615.416 Base-Backbone interact. energy: -1.171 local terms energy: -677.909824 where: bonds (distance) C4'-P energy: -121.108 bonds (distance) P-C4' energy: -118.115 flat angles C4'-P-C4' energy: -141.309 flat angles P-C4'-P energy: -94.774 tors. eta vs tors. theta energy: -202.603 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2081.265073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.265073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.192958 (E_RNA) where: Base-Base interactions energy: -1424.586 where: short stacking energy: -605.841 Base-Backbone interact. energy: 1.889 local terms energy: -660.495366 where: bonds (distance) C4'-P energy: -123.680 bonds (distance) P-C4' energy: -115.188 flat angles C4'-P-C4' energy: -130.881 flat angles P-C4'-P energy: -89.200 tors. eta vs tors. theta energy: -201.546 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1923.082339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.082339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.527573 (E_RNA) where: Base-Base interactions energy: -1330.162 where: short stacking energy: -531.529 Base-Backbone interact. energy: -1.542 local terms energy: -593.823800 where: bonds (distance) C4'-P energy: -111.261 bonds (distance) P-C4' energy: -105.905 flat angles C4'-P-C4' energy: -126.617 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -169.637 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1838.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.170223 (E_RNA) where: Base-Base interactions energy: -1250.308 where: short stacking energy: -528.460 Base-Backbone interact. energy: 0.139 local terms energy: -591.001262 where: bonds (distance) C4'-P energy: -95.751 bonds (distance) P-C4' energy: -113.761 flat angles C4'-P-C4' energy: -136.560 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -160.239 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: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1701.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.583359 (E_RNA) where: Base-Base interactions energy: -1152.870 where: short stacking energy: -496.764 Base-Backbone interact. energy: -1.433 local terms energy: -554.280938 where: bonds (distance) C4'-P energy: -95.690 bonds (distance) P-C4' energy: -112.369 flat angles C4'-P-C4' energy: -123.317 flat angles P-C4'-P energy: -64.069 tors. eta vs tors. theta energy: -158.835 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1662.109494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.109494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.926241 (E_RNA) where: Base-Base interactions energy: -1163.934 where: short stacking energy: -486.155 Base-Backbone interact. energy: -2.070 local terms energy: -498.922445 where: bonds (distance) C4'-P energy: -93.391 bonds (distance) P-C4' energy: -102.283 flat angles C4'-P-C4' energy: -100.699 flat angles P-C4'-P energy: -65.751 tors. eta vs tors. theta energy: -136.798 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1573.875952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.875952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.412776 (E_RNA) where: Base-Base interactions energy: -1062.279 where: short stacking energy: -443.373 Base-Backbone interact. energy: -5.011 local terms energy: -512.122850 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -102.410 flat angles C4'-P-C4' energy: -100.174 flat angles P-C4'-P energy: -73.664 tors. eta vs tors. theta energy: -131.588 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1469.335894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.335894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.818867 (E_RNA) where: Base-Base interactions energy: -1013.958 where: short stacking energy: -404.386 Base-Backbone interact. energy: -0.808 local terms energy: -459.052059 where: bonds (distance) C4'-P energy: -85.586 bonds (distance) P-C4' energy: -101.357 flat angles C4'-P-C4' energy: -103.786 flat angles P-C4'-P energy: -63.171 tors. eta vs tors. theta energy: -105.151 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2285.454569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.454569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.249763 (E_RNA) where: Base-Base interactions energy: -1594.375 where: short stacking energy: -661.342 Base-Backbone interact. energy: -2.488 local terms energy: -690.386944 where: bonds (distance) C4'-P energy: -116.959 bonds (distance) P-C4' energy: -123.830 flat angles C4'-P-C4' energy: -145.213 flat angles P-C4'-P energy: -98.417 tors. eta vs tors. theta energy: -205.967 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2208.670635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.670635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.416442 (E_RNA) where: Base-Base interactions energy: -1524.885 where: short stacking energy: -623.993 Base-Backbone interact. energy: -1.334 local terms energy: -684.197889 where: bonds (distance) C4'-P energy: -121.222 bonds (distance) P-C4' energy: -131.945 flat angles C4'-P-C4' energy: -128.277 flat angles P-C4'-P energy: -98.499 tors. eta vs tors. theta energy: -204.256 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2137.023126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.023126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.480284 (E_RNA) where: Base-Base interactions energy: -1465.883 where: short stacking energy: -633.480 Base-Backbone interact. energy: -2.501 local terms energy: -670.096732 where: bonds (distance) C4'-P energy: -97.936 bonds (distance) P-C4' energy: -122.555 flat angles C4'-P-C4' energy: -140.387 flat angles P-C4'-P energy: -108.433 tors. eta vs tors. theta energy: -200.787 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2057.198929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.198929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.026764 (E_RNA) where: Base-Base interactions energy: -1418.573 where: short stacking energy: -599.000 Base-Backbone interact. energy: -2.212 local terms energy: -638.242631 where: bonds (distance) C4'-P energy: -98.574 bonds (distance) P-C4' energy: -107.978 flat angles C4'-P-C4' energy: -140.843 flat angles P-C4'-P energy: -91.397 tors. eta vs tors. theta energy: -199.450 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1922.780364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.780364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.897617 (E_RNA) where: Base-Base interactions energy: -1344.530 where: short stacking energy: -554.286 Base-Backbone interact. energy: -2.655 local terms energy: -578.713114 where: bonds (distance) C4'-P energy: -106.435 bonds (distance) P-C4' energy: -89.823 flat angles C4'-P-C4' energy: -133.152 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -168.965 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1796.845783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.845783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.373666 (E_RNA) where: Base-Base interactions energy: -1241.188 where: short stacking energy: -493.207 Base-Backbone interact. energy: -1.927 local terms energy: -558.259181 where: bonds (distance) C4'-P energy: -102.145 bonds (distance) P-C4' energy: -105.888 flat angles C4'-P-C4' energy: -121.370 flat angles P-C4'-P energy: -90.271 tors. eta vs tors. theta energy: -138.585 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1766.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.408643 (E_RNA) where: Base-Base interactions energy: -1169.098 where: short stacking energy: -500.746 Base-Backbone interact. energy: -3.254 local terms energy: -600.056754 where: bonds (distance) C4'-P energy: -112.278 bonds (distance) P-C4' energy: -114.769 flat angles C4'-P-C4' energy: -127.386 flat angles P-C4'-P energy: -79.963 tors. eta vs tors. theta energy: -165.661 Dist. restrs. and SS energy: 5.559 (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: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1724.808258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.808258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.274931 (E_RNA) where: Base-Base interactions energy: -1188.859 where: short stacking energy: -518.381 Base-Backbone interact. energy: 4.622 local terms energy: -545.038205 where: bonds (distance) C4'-P energy: -96.005 bonds (distance) P-C4' energy: -107.305 flat angles C4'-P-C4' energy: -111.565 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -159.605 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: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1646.148416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.148416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.803379 (E_RNA) where: Base-Base interactions energy: -1135.934 where: short stacking energy: -468.594 Base-Backbone interact. energy: -2.516 local terms energy: -511.353299 where: bonds (distance) C4'-P energy: -77.022 bonds (distance) P-C4' energy: -118.171 flat angles C4'-P-C4' energy: -108.273 flat angles P-C4'-P energy: -66.813 tors. eta vs tors. theta energy: -141.075 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: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1492.630517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.630517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.430644 (E_RNA) where: Base-Base interactions energy: -1017.000 where: short stacking energy: -418.110 Base-Backbone interact. energy: -2.439 local terms energy: -476.992402 where: bonds (distance) C4'-P energy: -92.760 bonds (distance) P-C4' energy: -88.143 flat angles C4'-P-C4' energy: -106.280 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -117.855 Dist. restrs. and SS energy: 3.800 (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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2310.762584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.762584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.432076 (E_RNA) where: Base-Base interactions energy: -1627.509 where: short stacking energy: -663.306 Base-Backbone interact. energy: -2.081 local terms energy: -684.841983 where: bonds (distance) C4'-P energy: -126.533 bonds (distance) P-C4' energy: -116.123 flat angles C4'-P-C4' energy: -140.907 flat angles P-C4'-P energy: -87.635 tors. eta vs tors. theta energy: -213.644 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: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2229.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.431005 (E_RNA) where: Base-Base interactions energy: -1552.403 where: short stacking energy: -649.843 Base-Backbone interact. energy: -0.435 local terms energy: -679.593782 where: bonds (distance) C4'-P energy: -122.877 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -143.760 flat angles P-C4'-P energy: -88.887 tors. eta vs tors. theta energy: -209.231 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2136.335876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.335876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.426679 (E_RNA) where: Base-Base interactions energy: -1469.160 where: short stacking energy: -610.612 Base-Backbone interact. energy: -2.579 local terms energy: -666.687930 where: bonds (distance) C4'-P energy: -122.868 bonds (distance) P-C4' energy: -112.129 flat angles C4'-P-C4' energy: -133.729 flat angles P-C4'-P energy: -96.968 tors. eta vs tors. theta energy: -200.995 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: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2031.560566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.560566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.612549 (E_RNA) where: Base-Base interactions energy: -1398.887 where: short stacking energy: -593.636 Base-Backbone interact. energy: -3.130 local terms energy: -631.595710 where: bonds (distance) C4'-P energy: -100.376 bonds (distance) P-C4' energy: -117.697 flat angles C4'-P-C4' energy: -126.563 flat angles P-C4'-P energy: -92.344 tors. eta vs tors. theta energy: -194.616 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1901.928662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.928662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.391170 (E_RNA) where: Base-Base interactions energy: -1311.278 where: short stacking energy: -536.570 Base-Backbone interact. energy: 1.087 local terms energy: -594.200499 where: bonds (distance) C4'-P energy: -107.355 bonds (distance) P-C4' energy: -112.583 flat angles C4'-P-C4' energy: -125.746 flat angles P-C4'-P energy: -84.044 tors. eta vs tors. theta energy: -164.472 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1856.391434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.391434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.648746 (E_RNA) where: Base-Base interactions energy: -1257.777 where: short stacking energy: -528.429 Base-Backbone interact. energy: -2.803 local terms energy: -600.069091 where: bonds (distance) C4'-P energy: -98.537 bonds (distance) P-C4' energy: -108.798 flat angles C4'-P-C4' energy: -136.661 flat angles P-C4'-P energy: -89.015 tors. eta vs tors. theta energy: -167.058 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1702.346480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.346480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.721646 (E_RNA) where: Base-Base interactions energy: -1159.440 where: short stacking energy: -471.806 Base-Backbone interact. energy: 1.065 local terms energy: -553.346566 where: bonds (distance) C4'-P energy: -95.216 bonds (distance) P-C4' energy: -124.259 flat angles C4'-P-C4' energy: -120.320 flat angles P-C4'-P energy: -65.982 tors. eta vs tors. theta energy: -147.570 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1669.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.770866 (E_RNA) where: Base-Base interactions energy: -1158.898 where: short stacking energy: -484.184 Base-Backbone interact. energy: 0.490 local terms energy: -516.362795 where: bonds (distance) C4'-P energy: -95.190 bonds (distance) P-C4' energy: -86.380 flat angles C4'-P-C4' energy: -112.304 flat angles P-C4'-P energy: -75.756 tors. eta vs tors. theta energy: -146.734 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1584.259501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.259501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.790224 (E_RNA) where: Base-Base interactions energy: -1094.298 where: short stacking energy: -461.071 Base-Backbone interact. energy: 0.604 local terms energy: -505.095835 where: bonds (distance) C4'-P energy: -84.621 bonds (distance) P-C4' energy: -94.617 flat angles C4'-P-C4' energy: -124.018 flat angles P-C4'-P energy: -76.770 tors. eta vs tors. theta energy: -125.071 Dist. restrs. and SS energy: 14.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1519.447613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.447613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.095283 (E_RNA) where: Base-Base interactions energy: -1049.800 where: short stacking energy: -414.967 Base-Backbone interact. energy: 0.839 local terms energy: -477.134444 where: bonds (distance) C4'-P energy: -87.038 bonds (distance) P-C4' energy: -94.933 flat angles C4'-P-C4' energy: -101.863 flat angles P-C4'-P energy: -65.289 tors. eta vs tors. theta energy: -128.011 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: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2303.288033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.288033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.149731 (E_RNA) where: Base-Base interactions energy: -1595.079 where: short stacking energy: -656.063 Base-Backbone interact. energy: -2.644 local terms energy: -707.426960 where: bonds (distance) C4'-P energy: -124.357 bonds (distance) P-C4' energy: -127.944 flat angles C4'-P-C4' energy: -153.691 flat angles P-C4'-P energy: -95.480 tors. eta vs tors. theta energy: -205.955 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2234.857767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.857767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.414497 (E_RNA) where: Base-Base interactions energy: -1545.281 where: short stacking energy: -651.465 Base-Backbone interact. energy: 0.944 local terms energy: -693.077526 where: bonds (distance) C4'-P energy: -124.487 bonds (distance) P-C4' energy: -105.892 flat angles C4'-P-C4' energy: -152.133 flat angles P-C4'-P energy: -94.409 tors. eta vs tors. theta energy: -216.157 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2147.042589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.042589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.512322 (E_RNA) where: Base-Base interactions energy: -1498.464 where: short stacking energy: -626.468 Base-Backbone interact. energy: -0.911 local terms energy: -650.137518 where: bonds (distance) C4'-P energy: -113.651 bonds (distance) P-C4' energy: -112.361 flat angles C4'-P-C4' energy: -135.476 flat angles P-C4'-P energy: -99.211 tors. eta vs tors. theta energy: -189.439 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2084.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.885096 (E_RNA) where: Base-Base interactions energy: -1432.668 where: short stacking energy: -575.390 Base-Backbone interact. energy: -2.222 local terms energy: -650.995012 where: bonds (distance) C4'-P energy: -109.106 bonds (distance) P-C4' energy: -114.510 flat angles C4'-P-C4' energy: -143.241 flat angles P-C4'-P energy: -92.826 tors. eta vs tors. theta energy: -191.313 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1897.568925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.568925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.429949 (E_RNA) where: Base-Base interactions energy: -1311.351 where: short stacking energy: -541.498 Base-Backbone interact. energy: -2.199 local terms energy: -585.879801 where: bonds (distance) C4'-P energy: -93.386 bonds (distance) P-C4' energy: -104.875 flat angles C4'-P-C4' energy: -124.455 flat angles P-C4'-P energy: -93.607 tors. eta vs tors. theta energy: -169.556 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1822.649043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.649043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.416889 (E_RNA) where: Base-Base interactions energy: -1254.357 where: short stacking energy: -532.352 Base-Backbone interact. energy: -2.180 local terms energy: -568.880239 where: bonds (distance) C4'-P energy: -95.045 bonds (distance) P-C4' energy: -123.099 flat angles C4'-P-C4' energy: -123.816 flat angles P-C4'-P energy: -62.531 tors. eta vs tors. theta energy: -164.390 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: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1786.290007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.290007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.676993 (E_RNA) where: Base-Base interactions energy: -1206.395 where: short stacking energy: -501.151 Base-Backbone interact. energy: -1.462 local terms energy: -582.820677 where: bonds (distance) C4'-P energy: -117.946 bonds (distance) P-C4' energy: -125.938 flat angles C4'-P-C4' energy: -116.400 flat angles P-C4'-P energy: -67.595 tors. eta vs tors. theta energy: -154.942 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1648.060658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.060658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.480233 (E_RNA) where: Base-Base interactions energy: -1125.669 where: short stacking energy: -465.018 Base-Backbone interact. energy: -1.713 local terms energy: -526.097705 where: bonds (distance) C4'-P energy: -99.894 bonds (distance) P-C4' energy: -95.263 flat angles C4'-P-C4' energy: -120.496 flat angles P-C4'-P energy: -72.560 tors. eta vs tors. theta energy: -137.885 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1595.332108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.332108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.021928 (E_RNA) where: Base-Base interactions energy: -1079.930 where: short stacking energy: -454.872 Base-Backbone interact. energy: -1.225 local terms energy: -518.866701 where: bonds (distance) C4'-P energy: -88.842 bonds (distance) P-C4' energy: -115.102 flat angles C4'-P-C4' energy: -109.036 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -138.260 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1564.666766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.666766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.251024 (E_RNA) where: Base-Base interactions energy: -1085.469 where: short stacking energy: -439.224 Base-Backbone interact. energy: -3.295 local terms energy: -480.486705 where: bonds (distance) C4'-P energy: -88.641 bonds (distance) P-C4' energy: -78.465 flat angles C4'-P-C4' energy: -110.983 flat angles P-C4'-P energy: -74.882 tors. eta vs tors. theta energy: -127.515 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: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2286.866127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.866127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.560138 (E_RNA) where: Base-Base interactions energy: -1605.223 where: short stacking energy: -644.670 Base-Backbone interact. energy: -1.205 local terms energy: -683.131790 where: bonds (distance) C4'-P energy: -121.772 bonds (distance) P-C4' energy: -121.981 flat angles C4'-P-C4' energy: -142.656 flat angles P-C4'-P energy: -92.791 tors. eta vs tors. theta energy: -203.932 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2244.574904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.574904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.280208 (E_RNA) where: Base-Base interactions energy: -1549.411 where: short stacking energy: -650.646 Base-Backbone interact. energy: 0.083 local terms energy: -697.951865 where: bonds (distance) C4'-P energy: -126.348 bonds (distance) P-C4' energy: -121.250 flat angles C4'-P-C4' energy: -143.293 flat angles P-C4'-P energy: -97.700 tors. eta vs tors. theta energy: -209.361 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2122.168475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.168475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.278040 (E_RNA) where: Base-Base interactions energy: -1487.627 where: short stacking energy: -620.968 Base-Backbone interact. energy: -0.686 local terms energy: -636.965052 where: bonds (distance) C4'-P energy: -96.469 bonds (distance) P-C4' energy: -111.301 flat angles C4'-P-C4' energy: -137.745 flat angles P-C4'-P energy: -91.431 tors. eta vs tors. theta energy: -200.019 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2046.467613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.467613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.278038 (E_RNA) where: Base-Base interactions energy: -1415.874 where: short stacking energy: -591.933 Base-Backbone interact. energy: 3.499 local terms energy: -636.903500 where: bonds (distance) C4'-P energy: -117.486 bonds (distance) P-C4' energy: -106.917 flat angles C4'-P-C4' energy: -135.976 flat angles P-C4'-P energy: -88.010 tors. eta vs tors. theta energy: -188.514 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1941.693909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.693909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.305247 (E_RNA) where: Base-Base interactions energy: -1339.226 where: short stacking energy: -575.052 Base-Backbone interact. energy: -2.953 local terms energy: -603.126870 where: bonds (distance) C4'-P energy: -107.000 bonds (distance) P-C4' energy: -109.913 flat angles C4'-P-C4' energy: -138.324 flat angles P-C4'-P energy: -80.661 tors. eta vs tors. theta energy: -167.228 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1852.972361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.972361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.797767 (E_RNA) where: Base-Base interactions energy: -1242.801 where: short stacking energy: -528.933 Base-Backbone interact. energy: -2.568 local terms energy: -610.429034 where: bonds (distance) C4'-P energy: -104.893 bonds (distance) P-C4' energy: -101.224 flat angles C4'-P-C4' energy: -137.797 flat angles P-C4'-P energy: -85.379 tors. eta vs tors. theta energy: -181.136 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1725.388730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.388730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.986064 (E_RNA) where: Base-Base interactions energy: -1177.939 where: short stacking energy: -516.651 Base-Backbone interact. energy: -0.683 local terms energy: -551.363484 where: bonds (distance) C4'-P energy: -97.297 bonds (distance) P-C4' energy: -89.197 flat angles C4'-P-C4' energy: -123.222 flat angles P-C4'-P energy: -87.338 tors. eta vs tors. theta energy: -154.310 Dist. restrs. and SS energy: 4.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1613.369267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.369267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.896550 (E_RNA) where: Base-Base interactions energy: -1059.869 where: short stacking energy: -447.154 Base-Backbone interact. energy: 0.965 local terms energy: -560.992724 where: bonds (distance) C4'-P energy: -102.926 bonds (distance) P-C4' energy: -122.759 flat angles C4'-P-C4' energy: -118.557 flat angles P-C4'-P energy: -81.817 tors. eta vs tors. theta energy: -134.933 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1630.242174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.242174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.709449 (E_RNA) where: Base-Base interactions energy: -1105.089 where: short stacking energy: -448.388 Base-Backbone interact. energy: 0.025 local terms energy: -528.646028 where: bonds (distance) C4'-P energy: -88.828 bonds (distance) P-C4' energy: -112.729 flat angles C4'-P-C4' energy: -110.992 flat angles P-C4'-P energy: -69.267 tors. eta vs tors. theta energy: -146.829 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1526.226936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.226936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.990425 (E_RNA) where: Base-Base interactions energy: -1060.404 where: short stacking energy: -412.928 Base-Backbone interact. energy: -1.073 local terms energy: -469.514041 where: bonds (distance) C4'-P energy: -82.955 bonds (distance) P-C4' energy: -94.915 flat angles C4'-P-C4' energy: -108.928 flat angles P-C4'-P energy: -64.300 tors. eta vs tors. theta energy: -118.417 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2291.991112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.991112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.248761 (E_RNA) where: Base-Base interactions energy: -1608.923 where: short stacking energy: -669.529 Base-Backbone interact. energy: 0.036 local terms energy: -687.361488 where: bonds (distance) C4'-P energy: -122.545 bonds (distance) P-C4' energy: -124.596 flat angles C4'-P-C4' energy: -143.358 flat angles P-C4'-P energy: -96.487 tors. eta vs tors. theta energy: -200.375 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2232.514065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.514065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.345666 (E_RNA) where: Base-Base interactions energy: -1553.731 where: short stacking energy: -648.974 Base-Backbone interact. energy: -0.327 local terms energy: -681.287503 where: bonds (distance) C4'-P energy: -118.677 bonds (distance) P-C4' energy: -110.825 flat angles C4'-P-C4' energy: -145.481 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -213.606 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: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2137.955007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.230744 (E_RNA) where: Base-Base interactions energy: -1483.982 where: short stacking energy: -614.449 Base-Backbone interact. energy: -0.654 local terms energy: -655.594716 where: bonds (distance) C4'-P energy: -116.851 bonds (distance) P-C4' energy: -116.924 flat angles C4'-P-C4' energy: -139.334 flat angles P-C4'-P energy: -90.610 tors. eta vs tors. theta energy: -191.876 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2083.622678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.622678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.499410 (E_RNA) where: Base-Base interactions energy: -1426.573 where: short stacking energy: -607.374 Base-Backbone interact. energy: -2.116 local terms energy: -656.810039 where: bonds (distance) C4'-P energy: -112.951 bonds (distance) P-C4' energy: -111.115 flat angles C4'-P-C4' energy: -136.154 flat angles P-C4'-P energy: -96.725 tors. eta vs tors. theta energy: -199.865 Dist. restrs. and SS energy: 1.877 (S_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: 364 Temperature: 1.100000 Total energy: -1900.979688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.979688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.650356 (E_RNA) where: Base-Base interactions energy: -1319.875 where: short stacking energy: -567.196 Base-Backbone interact. energy: -1.703 local terms energy: -582.072674 where: bonds (distance) C4'-P energy: -88.013 bonds (distance) P-C4' energy: -109.921 flat angles C4'-P-C4' energy: -126.636 flat angles P-C4'-P energy: -83.610 tors. eta vs tors. theta energy: -173.893 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1874.648256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.648256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.575921 (E_RNA) where: Base-Base interactions energy: -1285.479 where: short stacking energy: -523.287 Base-Backbone interact. energy: -4.505 local terms energy: -586.592243 where: bonds (distance) C4'-P energy: -107.243 bonds (distance) P-C4' energy: -117.175 flat angles C4'-P-C4' energy: -128.102 flat angles P-C4'-P energy: -75.022 tors. eta vs tors. theta energy: -159.050 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1765.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.913240 (E_RNA) where: Base-Base interactions energy: -1221.265 where: short stacking energy: -513.370 Base-Backbone interact. energy: -1.116 local terms energy: -546.532119 where: bonds (distance) C4'-P energy: -86.118 bonds (distance) P-C4' energy: -103.889 flat angles C4'-P-C4' energy: -125.281 flat angles P-C4'-P energy: -73.170 tors. eta vs tors. theta energy: -158.075 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1665.303180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.303180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.549173 (E_RNA) where: Base-Base interactions energy: -1143.680 where: short stacking energy: -459.539 Base-Backbone interact. energy: 0.926 local terms energy: -525.795508 where: bonds (distance) C4'-P energy: -105.736 bonds (distance) P-C4' energy: -80.292 flat angles C4'-P-C4' energy: -118.096 flat angles P-C4'-P energy: -71.579 tors. eta vs tors. theta energy: -150.092 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1593.506573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.506573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.088138 (E_RNA) where: Base-Base interactions energy: -1116.443 where: short stacking energy: -455.365 Base-Backbone interact. energy: -3.114 local terms energy: -480.531270 where: bonds (distance) C4'-P energy: -95.951 bonds (distance) P-C4' energy: -96.884 flat angles C4'-P-C4' energy: -97.163 flat angles P-C4'-P energy: -69.683 tors. eta vs tors. theta energy: -120.850 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1528.418574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.418574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.884078 (E_RNA) where: Base-Base interactions energy: -1044.043 where: short stacking energy: -414.569 Base-Backbone interact. energy: -0.736 local terms energy: -493.104932 where: bonds (distance) C4'-P energy: -80.354 bonds (distance) P-C4' energy: -82.420 flat angles C4'-P-C4' energy: -125.816 flat angles P-C4'-P energy: -76.352 tors. eta vs tors. theta energy: -128.163 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2282.382558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.382558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.209967 (E_RNA) where: Base-Base interactions energy: -1573.885 where: short stacking energy: -651.951 Base-Backbone interact. energy: -3.888 local terms energy: -707.436988 where: bonds (distance) C4'-P energy: -131.317 bonds (distance) P-C4' energy: -123.906 flat angles C4'-P-C4' energy: -154.330 flat angles P-C4'-P energy: -90.274 tors. eta vs tors. theta energy: -207.609 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2211.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.923302 (E_RNA) where: Base-Base interactions energy: -1506.000 where: short stacking energy: -629.824 Base-Backbone interact. energy: -1.853 local terms energy: -705.070414 where: bonds (distance) C4'-P energy: -130.619 bonds (distance) P-C4' energy: -130.363 flat angles C4'-P-C4' energy: -138.823 flat angles P-C4'-P energy: -93.430 tors. eta vs tors. theta energy: -211.835 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2122.210882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.210882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.444797 (E_RNA) where: Base-Base interactions energy: -1448.681 where: short stacking energy: -612.949 Base-Backbone interact. energy: -2.858 local terms energy: -672.906418 where: bonds (distance) C4'-P energy: -123.554 bonds (distance) P-C4' energy: -106.447 flat angles C4'-P-C4' energy: -143.199 flat angles P-C4'-P energy: -100.366 tors. eta vs tors. theta energy: -199.341 Dist. restrs. and SS energy: 2.234 (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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2025.240022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.240022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.697122 (E_RNA) where: Base-Base interactions energy: -1400.910 where: short stacking energy: -589.945 Base-Backbone interact. energy: 0.398 local terms energy: -627.184763 where: bonds (distance) C4'-P energy: -126.443 bonds (distance) P-C4' energy: -93.949 flat angles C4'-P-C4' energy: -128.469 flat angles P-C4'-P energy: -79.338 tors. eta vs tors. theta energy: -198.985 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: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1914.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.136469 (E_RNA) where: Base-Base interactions energy: -1317.927 where: short stacking energy: -553.049 Base-Backbone interact. energy: -3.257 local terms energy: -597.951706 where: bonds (distance) C4'-P energy: -79.927 bonds (distance) P-C4' energy: -115.285 flat angles C4'-P-C4' energy: -133.976 flat angles P-C4'-P energy: -81.408 tors. eta vs tors. theta energy: -187.356 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1887.581172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.581172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.634529 (E_RNA) where: Base-Base interactions energy: -1293.881 where: short stacking energy: -524.127 Base-Backbone interact. energy: -1.740 local terms energy: -595.013721 where: bonds (distance) C4'-P energy: -99.134 bonds (distance) P-C4' energy: -125.629 flat angles C4'-P-C4' energy: -126.434 flat angles P-C4'-P energy: -76.673 tors. eta vs tors. theta energy: -167.144 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: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1731.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.263544 (E_RNA) where: Base-Base interactions energy: -1206.903 where: short stacking energy: -506.408 Base-Backbone interact. energy: -0.448 local terms energy: -527.912847 where: bonds (distance) C4'-P energy: -94.540 bonds (distance) P-C4' energy: -88.861 flat angles C4'-P-C4' energy: -107.558 flat angles P-C4'-P energy: -83.890 tors. eta vs tors. theta energy: -153.063 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: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1657.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.101324 (E_RNA) where: Base-Base interactions energy: -1085.941 where: short stacking energy: -469.686 Base-Backbone interact. energy: -2.725 local terms energy: -572.435371 where: bonds (distance) C4'-P energy: -107.698 bonds (distance) P-C4' energy: -108.502 flat angles C4'-P-C4' energy: -123.757 flat angles P-C4'-P energy: -80.452 tors. eta vs tors. theta energy: -152.026 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1595.798719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.798719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.156174 (E_RNA) where: Base-Base interactions energy: -1096.193 where: short stacking energy: -445.682 Base-Backbone interact. energy: 0.018 local terms energy: -509.980809 where: bonds (distance) C4'-P energy: -93.481 bonds (distance) P-C4' energy: -122.151 flat angles C4'-P-C4' energy: -102.514 flat angles P-C4'-P energy: -64.016 tors. eta vs tors. theta energy: -127.819 Dist. restrs. and SS energy: 10.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1468.115012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.115012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.935144 (E_RNA) where: Base-Base interactions energy: -1013.675 where: short stacking energy: -418.462 Base-Backbone interact. energy: -1.400 local terms energy: -464.859606 where: bonds (distance) C4'-P energy: -87.880 bonds (distance) P-C4' energy: -97.901 flat angles C4'-P-C4' energy: -119.683 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -123.787 Dist. restrs. and SS energy: 11.820 (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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2267.368625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.368625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.419423 (E_RNA) where: Base-Base interactions energy: -1568.057 where: short stacking energy: -646.564 Base-Backbone interact. energy: -3.318 local terms energy: -698.044245 where: bonds (distance) C4'-P energy: -128.560 bonds (distance) P-C4' energy: -127.075 flat angles C4'-P-C4' energy: -146.697 flat angles P-C4'-P energy: -87.778 tors. eta vs tors. theta energy: -207.934 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2239.804473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.804473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.915534 (E_RNA) where: Base-Base interactions energy: -1584.685 where: short stacking energy: -659.378 Base-Backbone interact. energy: -1.941 local terms energy: -655.289427 where: bonds (distance) C4'-P energy: -117.179 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -131.905 flat angles P-C4'-P energy: -81.238 tors. eta vs tors. theta energy: -202.301 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2112.966222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.966222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.853943 (E_RNA) where: Base-Base interactions energy: -1432.077 where: short stacking energy: -607.466 Base-Backbone interact. energy: -0.965 local terms energy: -682.812262 where: bonds (distance) C4'-P energy: -131.521 bonds (distance) P-C4' energy: -126.744 flat angles C4'-P-C4' energy: -135.948 flat angles P-C4'-P energy: -91.042 tors. eta vs tors. theta energy: -197.557 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2037.430199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.430199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.459570 (E_RNA) where: Base-Base interactions energy: -1400.320 where: short stacking energy: -590.460 Base-Backbone interact. energy: 0.894 local terms energy: -642.034008 where: bonds (distance) C4'-P energy: -114.034 bonds (distance) P-C4' energy: -105.589 flat angles C4'-P-C4' energy: -146.275 flat angles P-C4'-P energy: -88.308 tors. eta vs tors. theta energy: -187.828 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1910.542755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.542755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.217014 (E_RNA) where: Base-Base interactions energy: -1304.841 where: short stacking energy: -551.666 Base-Backbone interact. energy: -2.718 local terms energy: -605.658248 where: bonds (distance) C4'-P energy: -109.028 bonds (distance) P-C4' energy: -94.675 flat angles C4'-P-C4' energy: -124.275 flat angles P-C4'-P energy: -94.295 tors. eta vs tors. theta energy: -183.385 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1825.572486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.572486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.341629 (E_RNA) where: Base-Base interactions energy: -1246.013 where: short stacking energy: -528.328 Base-Backbone interact. energy: -0.882 local terms energy: -582.446944 where: bonds (distance) C4'-P energy: -108.682 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -118.991 flat angles P-C4'-P energy: -81.845 tors. eta vs tors. theta energy: -160.842 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: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1711.910499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.910499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.746659 (E_RNA) where: Base-Base interactions energy: -1174.355 where: short stacking energy: -485.108 Base-Backbone interact. energy: 0.626 local terms energy: -540.017618 where: bonds (distance) C4'-P energy: -94.652 bonds (distance) P-C4' energy: -89.394 flat angles C4'-P-C4' energy: -125.418 flat angles P-C4'-P energy: -71.950 tors. eta vs tors. theta energy: -158.604 Dist. restrs. and SS energy: 1.836 (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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1684.503516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.503516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.506666 (E_RNA) where: Base-Base interactions energy: -1148.499 where: short stacking energy: -471.928 Base-Backbone interact. energy: -2.311 local terms energy: -537.696974 where: bonds (distance) C4'-P energy: -115.844 bonds (distance) P-C4' energy: -94.631 flat angles C4'-P-C4' energy: -110.657 flat angles P-C4'-P energy: -77.088 tors. eta vs tors. theta energy: -139.476 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: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1546.295463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.295463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.198778 (E_RNA) where: Base-Base interactions energy: -1094.616 where: short stacking energy: -454.696 Base-Backbone interact. energy: -0.101 local terms energy: -454.481879 where: bonds (distance) C4'-P energy: -87.838 bonds (distance) P-C4' energy: -73.398 flat angles C4'-P-C4' energy: -102.460 flat angles P-C4'-P energy: -76.695 tors. eta vs tors. theta energy: -114.092 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1517.612804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.612804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.761314 (E_RNA) where: Base-Base interactions energy: -1039.194 where: short stacking energy: -431.928 Base-Backbone interact. energy: -1.036 local terms energy: -483.531212 where: bonds (distance) C4'-P energy: -101.179 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -108.169 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -115.415 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2271.368010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.368010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.118997 (E_RNA) where: Base-Base interactions energy: -1563.431 where: short stacking energy: -649.699 Base-Backbone interact. energy: -1.729 local terms energy: -708.959184 where: bonds (distance) C4'-P energy: -135.063 bonds (distance) P-C4' energy: -122.074 flat angles C4'-P-C4' energy: -138.765 flat angles P-C4'-P energy: -101.233 tors. eta vs tors. theta energy: -211.824 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2234.338827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.338827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.291036 (E_RNA) where: Base-Base interactions energy: -1567.050 where: short stacking energy: -644.359 Base-Backbone interact. energy: -2.536 local terms energy: -667.704882 where: bonds (distance) C4'-P energy: -106.702 bonds (distance) P-C4' energy: -123.672 flat angles C4'-P-C4' energy: -138.062 flat angles P-C4'-P energy: -93.556 tors. eta vs tors. theta energy: -205.714 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2121.267231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.267231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.492792 (E_RNA) where: Base-Base interactions energy: -1428.480 where: short stacking energy: -624.821 Base-Backbone interact. energy: -1.953 local terms energy: -694.059625 where: bonds (distance) C4'-P energy: -128.075 bonds (distance) P-C4' energy: -110.629 flat angles C4'-P-C4' energy: -147.083 flat angles P-C4'-P energy: -93.895 tors. eta vs tors. theta energy: -214.378 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2028.692489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.692489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.545707 (E_RNA) where: Base-Base interactions energy: -1403.419 where: short stacking energy: -592.526 Base-Backbone interact. energy: -2.911 local terms energy: -624.215573 where: bonds (distance) C4'-P energy: -102.403 bonds (distance) P-C4' energy: -119.753 flat angles C4'-P-C4' energy: -123.610 flat angles P-C4'-P energy: -95.308 tors. eta vs tors. theta energy: -183.142 Dist. restrs. and SS energy: 1.853 (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: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1915.684977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.684977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.188060 (E_RNA) where: Base-Base interactions energy: -1321.212 where: short stacking energy: -537.645 Base-Backbone interact. energy: -1.587 local terms energy: -595.389378 where: bonds (distance) C4'-P energy: -104.349 bonds (distance) P-C4' energy: -115.557 flat angles C4'-P-C4' energy: -119.343 flat angles P-C4'-P energy: -85.506 tors. eta vs tors. theta energy: -170.635 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: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1807.155049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.155049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.227086 (E_RNA) where: Base-Base interactions energy: -1221.563 where: short stacking energy: -524.707 Base-Backbone interact. energy: -4.025 local terms energy: -584.638554 where: bonds (distance) C4'-P energy: -101.249 bonds (distance) P-C4' energy: -119.355 flat angles C4'-P-C4' energy: -121.469 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -163.956 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: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1759.208236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.208236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.741650 (E_RNA) where: Base-Base interactions energy: -1194.419 where: short stacking energy: -491.696 Base-Backbone interact. energy: -1.320 local terms energy: -571.002884 where: bonds (distance) C4'-P energy: -109.065 bonds (distance) P-C4' energy: -113.146 flat angles C4'-P-C4' energy: -126.487 flat angles P-C4'-P energy: -69.899 tors. eta vs tors. theta energy: -152.407 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1692.664095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.664095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.100199 (E_RNA) where: Base-Base interactions energy: -1158.350 where: short stacking energy: -469.187 Base-Backbone interact. energy: -1.642 local terms energy: -534.108947 where: bonds (distance) C4'-P energy: -113.261 bonds (distance) P-C4' energy: -91.815 flat angles C4'-P-C4' energy: -127.158 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -139.165 Dist. restrs. and SS energy: 1.436 (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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1571.977786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.977786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.103368 (E_RNA) where: Base-Base interactions energy: -1077.261 where: short stacking energy: -447.503 Base-Backbone interact. energy: -1.495 local terms energy: -496.348247 where: bonds (distance) C4'-P energy: -95.689 bonds (distance) P-C4' energy: -112.302 flat angles C4'-P-C4' energy: -88.331 flat angles P-C4'-P energy: -59.318 tors. eta vs tors. theta energy: -140.708 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1502.128787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.128787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.778330 (E_RNA) where: Base-Base interactions energy: -1035.310 where: short stacking energy: -423.307 Base-Backbone interact. energy: -2.414 local terms energy: -472.054729 where: bonds (distance) C4'-P energy: -86.088 bonds (distance) P-C4' energy: -102.400 flat angles C4'-P-C4' energy: -104.454 flat angles P-C4'-P energy: -64.703 tors. eta vs tors. theta energy: -114.411 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2278.609873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.609873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.915663 (E_RNA) where: Base-Base interactions energy: -1575.454 where: short stacking energy: -650.518 Base-Backbone interact. energy: -4.144 local terms energy: -701.317131 where: bonds (distance) C4'-P energy: -128.150 bonds (distance) P-C4' energy: -112.458 flat angles C4'-P-C4' energy: -141.494 flat angles P-C4'-P energy: -111.649 tors. eta vs tors. theta energy: -207.567 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: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2229.437934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.437934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.550456 (E_RNA) where: Base-Base interactions energy: -1554.163 where: short stacking energy: -631.892 Base-Backbone interact. energy: -2.317 local terms energy: -677.070853 where: bonds (distance) C4'-P energy: -114.253 bonds (distance) P-C4' energy: -128.929 flat angles C4'-P-C4' energy: -139.141 flat angles P-C4'-P energy: -89.862 tors. eta vs tors. theta energy: -204.885 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2136.667679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.667679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.673372 (E_RNA) where: Base-Base interactions energy: -1460.772 where: short stacking energy: -617.298 Base-Backbone interact. energy: -0.685 local terms energy: -679.215717 where: bonds (distance) C4'-P energy: -119.226 bonds (distance) P-C4' energy: -114.989 flat angles C4'-P-C4' energy: -144.770 flat angles P-C4'-P energy: -97.651 tors. eta vs tors. theta energy: -202.580 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2065.376497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.376497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.585483 (E_RNA) where: Base-Base interactions energy: -1415.554 where: short stacking energy: -578.552 Base-Backbone interact. energy: -1.767 local terms energy: -649.263739 where: bonds (distance) C4'-P energy: -114.519 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -143.243 flat angles P-C4'-P energy: -87.485 tors. eta vs tors. theta energy: -182.534 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: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1925.762935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.762935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.016273 (E_RNA) where: Base-Base interactions energy: -1337.055 where: short stacking energy: -547.752 Base-Backbone interact. energy: 2.307 local terms energy: -593.267982 where: bonds (distance) C4'-P energy: -108.589 bonds (distance) P-C4' energy: -108.942 flat angles C4'-P-C4' energy: -128.842 flat angles P-C4'-P energy: -69.997 tors. eta vs tors. theta energy: -176.898 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1802.247097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.247097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.679296 (E_RNA) where: Base-Base interactions energy: -1233.027 where: short stacking energy: -524.177 Base-Backbone interact. energy: -0.647 local terms energy: -572.005620 where: bonds (distance) C4'-P energy: -93.769 bonds (distance) P-C4' energy: -109.501 flat angles C4'-P-C4' energy: -125.844 flat angles P-C4'-P energy: -75.884 tors. eta vs tors. theta energy: -167.008 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1744.992285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.992285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.354600 (E_RNA) where: Base-Base interactions energy: -1194.952 where: short stacking energy: -510.794 Base-Backbone interact. energy: -1.335 local terms energy: -552.067439 where: bonds (distance) C4'-P energy: -95.923 bonds (distance) P-C4' energy: -104.823 flat angles C4'-P-C4' energy: -122.656 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -152.367 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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1671.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.194853 (E_RNA) where: Base-Base interactions energy: -1153.657 where: short stacking energy: -469.857 Base-Backbone interact. energy: -0.254 local terms energy: -519.284442 where: bonds (distance) C4'-P energy: -103.530 bonds (distance) P-C4' energy: -103.833 flat angles C4'-P-C4' energy: -104.222 flat angles P-C4'-P energy: -67.247 tors. eta vs tors. theta energy: -140.452 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1594.274643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.274643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.864352 (E_RNA) where: Base-Base interactions energy: -1071.164 where: short stacking energy: -442.031 Base-Backbone interact. energy: -0.342 local terms energy: -526.358601 where: bonds (distance) C4'-P energy: -111.784 bonds (distance) P-C4' energy: -92.680 flat angles C4'-P-C4' energy: -130.130 flat angles P-C4'-P energy: -72.418 tors. eta vs tors. theta energy: -119.346 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1525.087876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.087876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.959595 (E_RNA) where: Base-Base interactions energy: -1047.658 where: short stacking energy: -446.353 Base-Backbone interact. energy: 2.322 local terms energy: -489.623463 where: bonds (distance) C4'-P energy: -96.280 bonds (distance) P-C4' energy: -81.814 flat angles C4'-P-C4' energy: -119.122 flat angles P-C4'-P energy: -68.365 tors. eta vs tors. theta energy: -124.043 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2253.703804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.703804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.326326 (E_RNA) where: Base-Base interactions energy: -1560.939 where: short stacking energy: -648.391 Base-Backbone interact. energy: 1.107 local terms energy: -696.494930 where: bonds (distance) C4'-P energy: -117.932 bonds (distance) P-C4' energy: -134.365 flat angles C4'-P-C4' energy: -135.040 flat angles P-C4'-P energy: -102.085 tors. eta vs tors. theta energy: -207.073 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2246.725431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.725431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.422912 (E_RNA) where: Base-Base interactions energy: -1562.297 where: short stacking energy: -650.654 Base-Backbone interact. energy: 2.762 local terms energy: -689.888362 where: bonds (distance) C4'-P energy: -127.849 bonds (distance) P-C4' energy: -119.421 flat angles C4'-P-C4' energy: -141.412 flat angles P-C4'-P energy: -98.116 tors. eta vs tors. theta energy: -203.091 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2146.525900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.525900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.878817 (E_RNA) where: Base-Base interactions energy: -1487.275 where: short stacking energy: -637.840 Base-Backbone interact. energy: 0.014 local terms energy: -662.617801 where: bonds (distance) C4'-P energy: -120.059 bonds (distance) P-C4' energy: -111.594 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -87.411 tors. eta vs tors. theta energy: -199.993 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2018.574494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.574494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.404897 (E_RNA) where: Base-Base interactions energy: -1394.706 where: short stacking energy: -600.240 Base-Backbone interact. energy: -1.020 local terms energy: -625.679240 where: bonds (distance) C4'-P energy: -111.684 bonds (distance) P-C4' energy: -102.602 flat angles C4'-P-C4' energy: -146.783 flat angles P-C4'-P energy: -74.635 tors. eta vs tors. theta energy: -189.975 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1977.699222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.699222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.574372 (E_RNA) where: Base-Base interactions energy: -1372.404 where: short stacking energy: -565.760 Base-Backbone interact. energy: 0.659 local terms energy: -607.829309 where: bonds (distance) C4'-P energy: -109.916 bonds (distance) P-C4' energy: -104.438 flat angles C4'-P-C4' energy: -127.680 flat angles P-C4'-P energy: -90.909 tors. eta vs tors. theta energy: -174.886 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: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1847.252107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.252107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.200711 (E_RNA) where: Base-Base interactions energy: -1274.595 where: short stacking energy: -522.041 Base-Backbone interact. energy: -1.354 local terms energy: -575.251927 where: bonds (distance) C4'-P energy: -96.330 bonds (distance) P-C4' energy: -102.687 flat angles C4'-P-C4' energy: -126.140 flat angles P-C4'-P energy: -85.475 tors. eta vs tors. theta energy: -164.620 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1749.269599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.269599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.001017 (E_RNA) where: Base-Base interactions energy: -1196.777 where: short stacking energy: -499.645 Base-Backbone interact. energy: 1.504 local terms energy: -556.728263 where: bonds (distance) C4'-P energy: -100.277 bonds (distance) P-C4' energy: -106.669 flat angles C4'-P-C4' energy: -121.376 flat angles P-C4'-P energy: -74.432 tors. eta vs tors. theta energy: -153.974 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1681.976226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.976226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.017248 (E_RNA) where: Base-Base interactions energy: -1140.344 where: short stacking energy: -464.178 Base-Backbone interact. energy: 0.943 local terms energy: -545.616160 where: bonds (distance) C4'-P energy: -98.830 bonds (distance) P-C4' energy: -95.564 flat angles C4'-P-C4' energy: -120.817 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -153.558 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1550.764108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.764108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.117649 (E_RNA) where: Base-Base interactions energy: -1036.243 where: short stacking energy: -440.969 Base-Backbone interact. energy: -1.513 local terms energy: -516.362177 where: bonds (distance) C4'-P energy: -70.591 bonds (distance) P-C4' energy: -111.258 flat angles C4'-P-C4' energy: -116.245 flat angles P-C4'-P energy: -81.679 tors. eta vs tors. theta energy: -136.591 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1562.703680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.703680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.725945 (E_RNA) where: Base-Base interactions energy: -1094.161 where: short stacking energy: -438.302 Base-Backbone interact. energy: 0.388 local terms energy: -479.952935 where: bonds (distance) C4'-P energy: -82.451 bonds (distance) P-C4' energy: -81.847 flat angles C4'-P-C4' energy: -111.065 flat angles P-C4'-P energy: -63.727 tors. eta vs tors. theta energy: -140.863 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: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2258.147806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.147806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.318189 (E_RNA) where: Base-Base interactions energy: -1575.916 where: short stacking energy: -636.570 Base-Backbone interact. energy: -2.078 local terms energy: -683.324559 where: bonds (distance) C4'-P energy: -109.553 bonds (distance) P-C4' energy: -131.482 flat angles C4'-P-C4' energy: -142.250 flat angles P-C4'-P energy: -97.796 tors. eta vs tors. theta energy: -202.244 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2207.380418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.380418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.771408 (E_RNA) where: Base-Base interactions energy: -1528.189 where: short stacking energy: -628.761 Base-Backbone interact. energy: -0.713 local terms energy: -681.869052 where: bonds (distance) C4'-P energy: -121.597 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -144.829 flat angles P-C4'-P energy: -86.021 tors. eta vs tors. theta energy: -206.350 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2168.470692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.470692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.272005 (E_RNA) where: Base-Base interactions energy: -1479.208 where: short stacking energy: -614.706 Base-Backbone interact. energy: -1.570 local terms energy: -692.494059 where: bonds (distance) C4'-P energy: -123.644 bonds (distance) P-C4' energy: -132.757 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -92.333 tors. eta vs tors. theta energy: -202.962 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: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2020.716121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.716121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.183127 (E_RNA) where: Base-Base interactions energy: -1397.349 where: short stacking energy: -590.858 Base-Backbone interact. energy: -1.516 local terms energy: -624.317587 where: bonds (distance) C4'-P energy: -109.864 bonds (distance) P-C4' energy: -106.699 flat angles C4'-P-C4' energy: -136.330 flat angles P-C4'-P energy: -78.777 tors. eta vs tors. theta energy: -192.647 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: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1950.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.449377 (E_RNA) where: Base-Base interactions energy: -1346.293 where: short stacking energy: -568.624 Base-Backbone interact. energy: -3.501 local terms energy: -602.655100 where: bonds (distance) C4'-P energy: -105.827 bonds (distance) P-C4' energy: -105.842 flat angles C4'-P-C4' energy: -121.600 flat angles P-C4'-P energy: -85.980 tors. eta vs tors. theta energy: -183.406 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1766.472602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.472602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.263793 (E_RNA) where: Base-Base interactions energy: -1209.825 where: short stacking energy: -495.355 Base-Backbone interact. energy: -1.188 local terms energy: -559.250632 where: bonds (distance) C4'-P energy: -106.958 bonds (distance) P-C4' energy: -107.271 flat angles C4'-P-C4' energy: -109.354 flat angles P-C4'-P energy: -78.672 tors. eta vs tors. theta energy: -156.995 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1772.073261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.073261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.552843 (E_RNA) where: Base-Base interactions energy: -1233.308 where: short stacking energy: -534.932 Base-Backbone interact. energy: -0.797 local terms energy: -541.447945 where: bonds (distance) C4'-P energy: -85.099 bonds (distance) P-C4' energy: -88.563 flat angles C4'-P-C4' energy: -127.167 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -164.361 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: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1699.309258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.309258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.221812 (E_RNA) where: Base-Base interactions energy: -1162.798 where: short stacking energy: -448.853 Base-Backbone interact. energy: -0.111 local terms energy: -543.312307 where: bonds (distance) C4'-P energy: -100.931 bonds (distance) P-C4' energy: -114.572 flat angles C4'-P-C4' energy: -103.101 flat angles P-C4'-P energy: -82.927 tors. eta vs tors. theta energy: -141.780 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1558.146593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.146593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.307846 (E_RNA) where: Base-Base interactions energy: -1077.971 where: short stacking energy: -440.582 Base-Backbone interact. energy: 3.617 local terms energy: -487.954157 where: bonds (distance) C4'-P energy: -96.942 bonds (distance) P-C4' energy: -88.106 flat angles C4'-P-C4' energy: -113.509 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -141.274 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1547.402803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.402803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.179462 (E_RNA) where: Base-Base interactions energy: -1043.991 where: short stacking energy: -439.675 Base-Backbone interact. energy: -0.789 local terms energy: -510.398750 where: bonds (distance) C4'-P energy: -93.633 bonds (distance) P-C4' energy: -102.781 flat angles C4'-P-C4' energy: -106.326 flat angles P-C4'-P energy: -77.290 tors. eta vs tors. theta energy: -130.370 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2273.845367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.845367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.641448 (E_RNA) where: Base-Base interactions energy: -1584.729 where: short stacking energy: -656.284 Base-Backbone interact. energy: 7.109 local terms energy: -698.020801 where: bonds (distance) C4'-P energy: -124.169 bonds (distance) P-C4' energy: -111.261 flat angles C4'-P-C4' energy: -148.468 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -208.120 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: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2215.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.819742 (E_RNA) where: Base-Base interactions energy: -1567.221 where: short stacking energy: -636.918 Base-Backbone interact. energy: -2.595 local terms energy: -647.004120 where: bonds (distance) C4'-P energy: -117.986 bonds (distance) P-C4' energy: -103.060 flat angles C4'-P-C4' energy: -140.574 flat angles P-C4'-P energy: -86.332 tors. eta vs tors. theta energy: -199.052 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2130.609370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.609370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.417505 (E_RNA) where: Base-Base interactions energy: -1495.859 where: short stacking energy: -634.848 Base-Backbone interact. energy: -0.887 local terms energy: -636.671377 where: bonds (distance) C4'-P energy: -98.016 bonds (distance) P-C4' energy: -105.466 flat angles C4'-P-C4' energy: -144.374 flat angles P-C4'-P energy: -81.469 tors. eta vs tors. theta energy: -207.346 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2034.653012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.653012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.401736 (E_RNA) where: Base-Base interactions energy: -1388.412 where: short stacking energy: -570.255 Base-Backbone interact. energy: -3.002 local terms energy: -643.987013 where: bonds (distance) C4'-P energy: -123.548 bonds (distance) P-C4' energy: -114.061 flat angles C4'-P-C4' energy: -134.688 flat angles P-C4'-P energy: -89.723 tors. eta vs tors. theta energy: -181.966 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1903.063786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.063786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.630791 (E_RNA) where: Base-Base interactions energy: -1284.669 where: short stacking energy: -561.802 Base-Backbone interact. energy: -2.428 local terms energy: -617.534007 where: bonds (distance) C4'-P energy: -114.969 bonds (distance) P-C4' energy: -105.943 flat angles C4'-P-C4' energy: -127.942 flat angles P-C4'-P energy: -86.049 tors. eta vs tors. theta energy: -182.631 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: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1799.563432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.563432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.752851 (E_RNA) where: Base-Base interactions energy: -1225.651 where: short stacking energy: -535.844 Base-Backbone interact. energy: -2.153 local terms energy: -575.949694 where: bonds (distance) C4'-P energy: -97.450 bonds (distance) P-C4' energy: -100.780 flat angles C4'-P-C4' energy: -117.010 flat angles P-C4'-P energy: -89.934 tors. eta vs tors. theta energy: -170.776 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1741.435366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.435366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.830881 (E_RNA) where: Base-Base interactions energy: -1204.703 where: short stacking energy: -492.357 Base-Backbone interact. energy: -1.312 local terms energy: -538.815336 where: bonds (distance) C4'-P energy: -92.454 bonds (distance) P-C4' energy: -104.075 flat angles C4'-P-C4' energy: -114.577 flat angles P-C4'-P energy: -80.867 tors. eta vs tors. theta energy: -146.842 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1711.735633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.735633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.017978 (E_RNA) where: Base-Base interactions energy: -1190.057 where: short stacking energy: -487.412 Base-Backbone interact. energy: 2.249 local terms energy: -527.210263 where: bonds (distance) C4'-P energy: -100.731 bonds (distance) P-C4' energy: -102.494 flat angles C4'-P-C4' energy: -118.366 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -145.969 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1531.608121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.608121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.944113 (E_RNA) where: Base-Base interactions energy: -1069.187 where: short stacking energy: -451.533 Base-Backbone interact. energy: 0.686 local terms energy: -465.443122 where: bonds (distance) C4'-P energy: -86.099 bonds (distance) P-C4' energy: -90.802 flat angles C4'-P-C4' energy: -113.921 flat angles P-C4'-P energy: -60.135 tors. eta vs tors. theta energy: -114.486 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1504.996176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.996176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.846615 (E_RNA) where: Base-Base interactions energy: -1054.412 where: short stacking energy: -425.233 Base-Backbone interact. energy: -0.246 local terms energy: -454.188853 where: bonds (distance) C4'-P energy: -91.635 bonds (distance) P-C4' energy: -97.340 flat angles C4'-P-C4' energy: -102.054 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -109.702 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2254.133367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.133367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.713371 (E_RNA) where: Base-Base interactions energy: -1551.293 where: short stacking energy: -646.388 Base-Backbone interact. energy: -1.635 local terms energy: -704.785330 where: bonds (distance) C4'-P energy: -124.698 bonds (distance) P-C4' energy: -134.323 flat angles C4'-P-C4' energy: -145.292 flat angles P-C4'-P energy: -98.242 tors. eta vs tors. theta energy: -202.230 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: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2206.555851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.555851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.254083 (E_RNA) where: Base-Base interactions energy: -1539.366 where: short stacking energy: -652.816 Base-Backbone interact. energy: -1.426 local terms energy: -667.461802 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -112.842 flat angles C4'-P-C4' energy: -143.655 flat angles P-C4'-P energy: -84.142 tors. eta vs tors. theta energy: -207.365 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2134.154450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.154450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.785090 (E_RNA) where: Base-Base interactions energy: -1476.879 where: short stacking energy: -634.128 Base-Backbone interact. energy: 1.393 local terms energy: -661.299444 where: bonds (distance) C4'-P energy: -104.101 bonds (distance) P-C4' energy: -120.947 flat angles C4'-P-C4' energy: -143.047 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -192.675 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2054.459789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.459789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.005277 (E_RNA) where: Base-Base interactions energy: -1418.026 where: short stacking energy: -617.218 Base-Backbone interact. energy: -0.522 local terms energy: -637.457390 where: bonds (distance) C4'-P energy: -107.755 bonds (distance) P-C4' energy: -106.803 flat angles C4'-P-C4' energy: -138.991 flat angles P-C4'-P energy: -94.944 tors. eta vs tors. theta energy: -188.964 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1955.791636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.791636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.459095 (E_RNA) where: Base-Base interactions energy: -1358.536 where: short stacking energy: -552.101 Base-Backbone interact. energy: -2.947 local terms energy: -596.976090 where: bonds (distance) C4'-P energy: -101.038 bonds (distance) P-C4' energy: -100.299 flat angles C4'-P-C4' energy: -138.275 flat angles P-C4'-P energy: -89.495 tors. eta vs tors. theta energy: -167.869 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: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1788.398214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.398214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.554377 (E_RNA) where: Base-Base interactions energy: -1240.086 where: short stacking energy: -513.839 Base-Backbone interact. energy: -2.119 local terms energy: -550.349644 where: bonds (distance) C4'-P energy: -83.651 bonds (distance) P-C4' energy: -98.365 flat angles C4'-P-C4' energy: -125.200 flat angles P-C4'-P energy: -84.536 tors. eta vs tors. theta energy: -158.598 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: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1757.711362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.711362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.621218 (E_RNA) where: Base-Base interactions energy: -1221.474 where: short stacking energy: -516.090 Base-Backbone interact. energy: -3.550 local terms energy: -536.597433 where: bonds (distance) C4'-P energy: -83.422 bonds (distance) P-C4' energy: -96.077 flat angles C4'-P-C4' energy: -119.782 flat angles P-C4'-P energy: -78.208 tors. eta vs tors. theta energy: -159.108 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1677.958305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.958305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.239267 (E_RNA) where: Base-Base interactions energy: -1119.178 where: short stacking energy: -459.389 Base-Backbone interact. energy: -0.549 local terms energy: -561.512270 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -105.695 flat angles C4'-P-C4' energy: -124.629 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -135.421 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1556.393704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.393704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.210120 (E_RNA) where: Base-Base interactions energy: -1094.804 where: short stacking energy: -441.398 Base-Backbone interact. energy: 2.351 local terms energy: -468.756661 where: bonds (distance) C4'-P energy: -92.161 bonds (distance) P-C4' energy: -95.969 flat angles C4'-P-C4' energy: -98.409 flat angles P-C4'-P energy: -63.592 tors. eta vs tors. theta energy: -118.625 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: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1528.449072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.449072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.306550 (E_RNA) where: Base-Base interactions energy: -1063.298 where: short stacking energy: -453.915 Base-Backbone interact. energy: 1.138 local terms energy: -469.146357 where: bonds (distance) C4'-P energy: -98.517 bonds (distance) P-C4' energy: -79.897 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -72.000 tors. eta vs tors. theta energy: -132.782 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2264.284860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.284860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.669997 (E_RNA) where: Base-Base interactions energy: -1562.779 where: short stacking energy: -639.793 Base-Backbone interact. energy: -2.079 local terms energy: -700.812005 where: bonds (distance) C4'-P energy: -123.764 bonds (distance) P-C4' energy: -111.630 flat angles C4'-P-C4' energy: -141.738 flat angles P-C4'-P energy: -111.987 tors. eta vs tors. theta energy: -211.693 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2180.791786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.791786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.704239 (E_RNA) where: Base-Base interactions energy: -1494.020 where: short stacking energy: -630.647 Base-Backbone interact. energy: -1.262 local terms energy: -687.422299 where: bonds (distance) C4'-P energy: -127.058 bonds (distance) P-C4' energy: -115.072 flat angles C4'-P-C4' energy: -143.294 flat angles P-C4'-P energy: -99.898 tors. eta vs tors. theta energy: -202.101 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2141.814236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.814236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.078803 (E_RNA) where: Base-Base interactions energy: -1473.696 where: short stacking energy: -614.653 Base-Backbone interact. energy: -1.101 local terms energy: -669.281134 where: bonds (distance) C4'-P energy: -110.217 bonds (distance) P-C4' energy: -112.088 flat angles C4'-P-C4' energy: -142.630 flat angles P-C4'-P energy: -97.718 tors. eta vs tors. theta energy: -206.628 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2041.135087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.135087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.832428 (E_RNA) where: Base-Base interactions energy: -1406.370 where: short stacking energy: -631.622 Base-Backbone interact. energy: -0.237 local terms energy: -637.225079 where: bonds (distance) C4'-P energy: -99.450 bonds (distance) P-C4' energy: -119.983 flat angles C4'-P-C4' energy: -141.332 flat angles P-C4'-P energy: -91.244 tors. eta vs tors. theta energy: -185.217 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: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1889.734285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.734285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.121342 (E_RNA) where: Base-Base interactions energy: -1300.445 where: short stacking energy: -545.123 Base-Backbone interact. energy: -2.143 local terms energy: -590.533341 where: bonds (distance) C4'-P energy: -88.010 bonds (distance) P-C4' energy: -117.806 flat angles C4'-P-C4' energy: -116.111 flat angles P-C4'-P energy: -92.548 tors. eta vs tors. theta energy: -176.059 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1827.018669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.429073 (E_RNA) where: Base-Base interactions energy: -1256.753 where: short stacking energy: -516.410 Base-Backbone interact. energy: -2.100 local terms energy: -573.576100 where: bonds (distance) C4'-P energy: -101.004 bonds (distance) P-C4' energy: -109.854 flat angles C4'-P-C4' energy: -122.913 flat angles P-C4'-P energy: -81.523 tors. eta vs tors. theta energy: -158.283 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1743.914469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.914469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.173377 (E_RNA) where: Base-Base interactions energy: -1170.799 where: short stacking energy: -462.043 Base-Backbone interact. energy: 0.936 local terms energy: -578.310039 where: bonds (distance) C4'-P energy: -113.728 bonds (distance) P-C4' energy: -106.028 flat angles C4'-P-C4' energy: -117.864 flat angles P-C4'-P energy: -84.593 tors. eta vs tors. theta energy: -156.098 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1601.929660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.929660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.366421 (E_RNA) where: Base-Base interactions energy: -1110.547 where: short stacking energy: -472.036 Base-Backbone interact. energy: 1.822 local terms energy: -496.641516 where: bonds (distance) C4'-P energy: -101.775 bonds (distance) P-C4' energy: -99.044 flat angles C4'-P-C4' energy: -102.635 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -134.437 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: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1579.444019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.444019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.938798 (E_RNA) where: Base-Base interactions energy: -1101.279 where: short stacking energy: -428.254 Base-Backbone interact. energy: 0.173 local terms energy: -486.832967 where: bonds (distance) C4'-P energy: -81.117 bonds (distance) P-C4' energy: -114.525 flat angles C4'-P-C4' energy: -96.387 flat angles P-C4'-P energy: -68.478 tors. eta vs tors. theta energy: -126.326 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1542.294779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.294779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.044970 (E_RNA) where: Base-Base interactions energy: -1089.284 where: short stacking energy: -452.337 Base-Backbone interact. energy: -1.635 local terms energy: -457.125535 where: bonds (distance) C4'-P energy: -88.564 bonds (distance) P-C4' energy: -98.121 flat angles C4'-P-C4' energy: -101.003 flat angles P-C4'-P energy: -48.957 tors. eta vs tors. theta energy: -120.481 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2256.766678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.766678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.207948 (E_RNA) where: Base-Base interactions energy: -1569.837 where: short stacking energy: -629.642 Base-Backbone interact. energy: -0.131 local terms energy: -688.240208 where: bonds (distance) C4'-P energy: -114.542 bonds (distance) P-C4' energy: -119.199 flat angles C4'-P-C4' energy: -139.454 flat angles P-C4'-P energy: -105.922 tors. eta vs tors. theta energy: -209.123 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2187.366355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.366355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.158864 (E_RNA) where: Base-Base interactions energy: -1525.559 where: short stacking energy: -624.536 Base-Backbone interact. energy: -2.309 local terms energy: -661.291102 where: bonds (distance) C4'-P energy: -111.746 bonds (distance) P-C4' energy: -123.333 flat angles C4'-P-C4' energy: -127.632 flat angles P-C4'-P energy: -98.104 tors. eta vs tors. theta energy: -200.476 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2151.591714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.591714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.178713 (E_RNA) where: Base-Base interactions energy: -1483.547 where: short stacking energy: -622.981 Base-Backbone interact. energy: 1.144 local terms energy: -672.775247 where: bonds (distance) C4'-P energy: -125.304 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -127.647 flat angles P-C4'-P energy: -99.023 tors. eta vs tors. theta energy: -206.950 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: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2076.326305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.326305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.338230 (E_RNA) where: Base-Base interactions energy: -1452.641 where: short stacking energy: -604.269 Base-Backbone interact. energy: -2.216 local terms energy: -623.481780 where: bonds (distance) C4'-P energy: -102.561 bonds (distance) P-C4' energy: -120.243 flat angles C4'-P-C4' energy: -130.926 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -186.345 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1943.763020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.763020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.142931 (E_RNA) where: Base-Base interactions energy: -1346.614 where: short stacking energy: -576.474 Base-Backbone interact. energy: -1.917 local terms energy: -597.612518 where: bonds (distance) C4'-P energy: -104.393 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -118.563 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -178.216 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1813.305830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.305830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.179004 (E_RNA) where: Base-Base interactions energy: -1253.852 where: short stacking energy: -515.885 Base-Backbone interact. energy: 1.552 local terms energy: -564.879332 where: bonds (distance) C4'-P energy: -92.453 bonds (distance) P-C4' energy: -113.385 flat angles C4'-P-C4' energy: -116.810 flat angles P-C4'-P energy: -83.569 tors. eta vs tors. theta energy: -158.663 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: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1777.643280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.643280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.371189 (E_RNA) where: Base-Base interactions energy: -1217.232 where: short stacking energy: -494.914 Base-Backbone interact. energy: -1.002 local terms energy: -564.137043 where: bonds (distance) C4'-P energy: -93.575 bonds (distance) P-C4' energy: -100.040 flat angles C4'-P-C4' energy: -123.629 flat angles P-C4'-P energy: -83.920 tors. eta vs tors. theta energy: -162.974 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1625.690451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.690451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.931777 (E_RNA) where: Base-Base interactions energy: -1109.319 where: short stacking energy: -463.843 Base-Backbone interact. energy: -0.569 local terms energy: -520.043424 where: bonds (distance) C4'-P energy: -89.118 bonds (distance) P-C4' energy: -107.560 flat angles C4'-P-C4' energy: -114.057 flat angles P-C4'-P energy: -77.834 tors. eta vs tors. theta energy: -131.475 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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1586.240703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.240703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.274237 (E_RNA) where: Base-Base interactions energy: -1099.511 where: short stacking energy: -471.217 Base-Backbone interact. energy: 0.941 local terms energy: -493.704758 where: bonds (distance) C4'-P energy: -100.519 bonds (distance) P-C4' energy: -99.268 flat angles C4'-P-C4' energy: -100.841 flat angles P-C4'-P energy: -69.709 tors. eta vs tors. theta energy: -123.366 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1558.661175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.661175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.566598 (E_RNA) where: Base-Base interactions energy: -1103.985 where: short stacking energy: -433.328 Base-Backbone interact. energy: -0.518 local terms energy: -460.063994 where: bonds (distance) C4'-P energy: -94.791 bonds (distance) P-C4' energy: -85.380 flat angles C4'-P-C4' energy: -97.905 flat angles P-C4'-P energy: -55.604 tors. eta vs tors. theta energy: -126.384 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2288.084201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.084201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.634108 (E_RNA) where: Base-Base interactions energy: -1565.191 where: short stacking energy: -659.336 Base-Backbone interact. energy: -1.832 local terms energy: -722.611556 where: bonds (distance) C4'-P energy: -127.199 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -147.153 flat angles P-C4'-P energy: -105.527 tors. eta vs tors. theta energy: -210.727 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2181.859679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.859679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.004752 (E_RNA) where: Base-Base interactions energy: -1516.634 where: short stacking energy: -616.220 Base-Backbone interact. energy: -0.420 local terms energy: -666.950618 where: bonds (distance) C4'-P energy: -114.107 bonds (distance) P-C4' energy: -116.151 flat angles C4'-P-C4' energy: -137.632 flat angles P-C4'-P energy: -98.752 tors. eta vs tors. theta energy: -200.309 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2128.151046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.534081 (E_RNA) where: Base-Base interactions energy: -1449.588 where: short stacking energy: -624.571 Base-Backbone interact. energy: -0.014 local terms energy: -679.931962 where: bonds (distance) C4'-P energy: -112.974 bonds (distance) P-C4' energy: -124.297 flat angles C4'-P-C4' energy: -143.787 flat angles P-C4'-P energy: -92.976 tors. eta vs tors. theta energy: -205.898 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2007.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.676582 (E_RNA) where: Base-Base interactions energy: -1373.174 where: short stacking energy: -561.033 Base-Backbone interact. energy: -2.764 local terms energy: -633.738580 where: bonds (distance) C4'-P energy: -127.879 bonds (distance) P-C4' energy: -120.781 flat angles C4'-P-C4' energy: -126.404 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: -180.011 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1901.828316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.828316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.095668 (E_RNA) where: Base-Base interactions energy: -1302.085 where: short stacking energy: -531.072 Base-Backbone interact. energy: -0.808 local terms energy: -602.202683 where: bonds (distance) C4'-P energy: -114.308 bonds (distance) P-C4' energy: -106.488 flat angles C4'-P-C4' energy: -135.764 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -169.344 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1840.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.080273 (E_RNA) where: Base-Base interactions energy: -1256.410 where: short stacking energy: -534.732 Base-Backbone interact. energy: 2.083 local terms energy: -588.753833 where: bonds (distance) C4'-P energy: -99.302 bonds (distance) P-C4' energy: -105.675 flat angles C4'-P-C4' energy: -125.574 flat angles P-C4'-P energy: -85.644 tors. eta vs tors. theta energy: -172.558 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: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1743.725159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.772923 (E_RNA) where: Base-Base interactions energy: -1193.206 where: short stacking energy: -502.300 Base-Backbone interact. energy: -2.079 local terms energy: -551.487981 where: bonds (distance) C4'-P energy: -97.919 bonds (distance) P-C4' energy: -108.769 flat angles C4'-P-C4' energy: -107.547 flat angles P-C4'-P energy: -84.723 tors. eta vs tors. theta energy: -152.529 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1651.519169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.519169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.279694 (E_RNA) where: Base-Base interactions energy: -1123.538 where: short stacking energy: -445.470 Base-Backbone interact. energy: -1.833 local terms energy: -527.909432 where: bonds (distance) C4'-P energy: -111.015 bonds (distance) P-C4' energy: -89.529 flat angles C4'-P-C4' energy: -119.101 flat angles P-C4'-P energy: -65.344 tors. eta vs tors. theta energy: -142.920 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1549.908192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.908192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.415061 (E_RNA) where: Base-Base interactions energy: -1080.868 where: short stacking energy: -439.264 Base-Backbone interact. energy: 2.962 local terms energy: -476.508358 where: bonds (distance) C4'-P energy: -90.381 bonds (distance) P-C4' energy: -113.237 flat angles C4'-P-C4' energy: -100.442 flat angles P-C4'-P energy: -48.682 tors. eta vs tors. theta energy: -123.766 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1588.717833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.776196 (E_RNA) where: Base-Base interactions energy: -1092.488 where: short stacking energy: -442.950 Base-Backbone interact. energy: 0.627 local terms energy: -504.915039 where: bonds (distance) C4'-P energy: -96.618 bonds (distance) P-C4' energy: -88.916 flat angles C4'-P-C4' energy: -108.059 flat angles P-C4'-P energy: -84.569 tors. eta vs tors. theta energy: -126.753 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2263.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.700861 (E_RNA) where: Base-Base interactions energy: -1556.494 where: short stacking energy: -646.000 Base-Backbone interact. energy: -2.370 local terms energy: -707.836182 where: bonds (distance) C4'-P energy: -123.301 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -153.387 flat angles P-C4'-P energy: -89.564 tors. eta vs tors. theta energy: -211.061 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: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2198.148259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.148259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.096992 (E_RNA) where: Base-Base interactions energy: -1525.727 where: short stacking energy: -650.269 Base-Backbone interact. energy: -2.832 local terms energy: -672.538089 where: bonds (distance) C4'-P energy: -113.380 bonds (distance) P-C4' energy: -110.512 flat angles C4'-P-C4' energy: -147.901 flat angles P-C4'-P energy: -94.312 tors. eta vs tors. theta energy: -206.433 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2156.261182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.261182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.995761 (E_RNA) where: Base-Base interactions energy: -1492.594 where: short stacking energy: -634.521 Base-Backbone interact. energy: -1.643 local terms energy: -664.758434 where: bonds (distance) C4'-P energy: -110.981 bonds (distance) P-C4' energy: -119.867 flat angles C4'-P-C4' energy: -141.246 flat angles P-C4'-P energy: -88.935 tors. eta vs tors. theta energy: -203.729 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2041.927717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.927717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.479449 (E_RNA) where: Base-Base interactions energy: -1413.925 where: short stacking energy: -604.831 Base-Backbone interact. energy: -3.490 local terms energy: -627.065112 where: bonds (distance) C4'-P energy: -100.742 bonds (distance) P-C4' energy: -101.466 flat angles C4'-P-C4' energy: -132.594 flat angles P-C4'-P energy: -92.031 tors. eta vs tors. theta energy: -200.232 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: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1927.067912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.067912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.852802 (E_RNA) where: Base-Base interactions energy: -1320.293 where: short stacking energy: -541.879 Base-Backbone interact. energy: -2.779 local terms energy: -605.781464 where: bonds (distance) C4'-P energy: -117.699 bonds (distance) P-C4' energy: -116.018 flat angles C4'-P-C4' energy: -121.757 flat angles P-C4'-P energy: -84.098 tors. eta vs tors. theta energy: -166.209 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1827.425717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.425717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.538263 (E_RNA) where: Base-Base interactions energy: -1240.130 where: short stacking energy: -507.708 Base-Backbone interact. energy: 1.049 local terms energy: -591.457488 where: bonds (distance) C4'-P energy: -104.265 bonds (distance) P-C4' energy: -116.737 flat angles C4'-P-C4' energy: -126.218 flat angles P-C4'-P energy: -80.060 tors. eta vs tors. theta energy: -164.178 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: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1718.598797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.598797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.366685 (E_RNA) where: Base-Base interactions energy: -1159.294 where: short stacking energy: -474.070 Base-Backbone interact. energy: -1.986 local terms energy: -560.086499 where: bonds (distance) C4'-P energy: -113.973 bonds (distance) P-C4' energy: -112.343 flat angles C4'-P-C4' energy: -115.416 flat angles P-C4'-P energy: -81.251 tors. eta vs tors. theta energy: -137.102 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1672.977961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.977961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.913205 (E_RNA) where: Base-Base interactions energy: -1156.028 where: short stacking energy: -478.154 Base-Backbone interact. energy: 0.710 local terms energy: -520.594950 where: bonds (distance) C4'-P energy: -89.869 bonds (distance) P-C4' energy: -94.049 flat angles C4'-P-C4' energy: -115.521 flat angles P-C4'-P energy: -89.919 tors. eta vs tors. theta energy: -131.237 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: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1579.057531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.057531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.325366 (E_RNA) where: Base-Base interactions energy: -1064.902 where: short stacking energy: -448.261 Base-Backbone interact. energy: -0.372 local terms energy: -520.051367 where: bonds (distance) C4'-P energy: -95.014 bonds (distance) P-C4' energy: -97.465 flat angles C4'-P-C4' energy: -115.787 flat angles P-C4'-P energy: -79.185 tors. eta vs tors. theta energy: -132.601 Dist. restrs. and SS energy: 6.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1525.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.337695 (E_RNA) where: Base-Base interactions energy: -1050.657 where: short stacking energy: -431.376 Base-Backbone interact. energy: 0.873 local terms energy: -480.553855 where: bonds (distance) C4'-P energy: -95.366 bonds (distance) P-C4' energy: -98.384 flat angles C4'-P-C4' energy: -103.239 flat angles P-C4'-P energy: -64.704 tors. eta vs tors. theta energy: -118.861 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2253.307673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.307673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.371131 (E_RNA) where: Base-Base interactions energy: -1554.379 where: short stacking energy: -648.819 Base-Backbone interact. energy: 0.346 local terms energy: -701.337623 where: bonds (distance) C4'-P energy: -121.021 bonds (distance) P-C4' energy: -128.945 flat angles C4'-P-C4' energy: -143.954 flat angles P-C4'-P energy: -97.864 tors. eta vs tors. theta energy: -209.554 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2209.193403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.193403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.485620 (E_RNA) where: Base-Base interactions energy: -1524.489 where: short stacking energy: -651.676 Base-Backbone interact. energy: 4.620 local terms energy: -692.617003 where: bonds (distance) C4'-P energy: -123.006 bonds (distance) P-C4' energy: -107.503 flat angles C4'-P-C4' energy: -150.627 flat angles P-C4'-P energy: -106.651 tors. eta vs tors. theta energy: -204.829 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2126.667216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.667216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.427768 (E_RNA) where: Base-Base interactions energy: -1460.136 where: short stacking energy: -601.284 Base-Backbone interact. energy: -0.658 local terms energy: -669.633060 where: bonds (distance) C4'-P energy: -141.831 bonds (distance) P-C4' energy: -123.901 flat angles C4'-P-C4' energy: -138.943 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -193.532 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: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2072.726169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.726169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.512941 (E_RNA) where: Base-Base interactions energy: -1434.160 where: short stacking energy: -599.180 Base-Backbone interact. energy: 0.215 local terms energy: -641.568141 where: bonds (distance) C4'-P energy: -123.834 bonds (distance) P-C4' energy: -88.562 flat angles C4'-P-C4' energy: -141.462 flat angles P-C4'-P energy: -98.845 tors. eta vs tors. theta energy: -188.866 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1917.944163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.944163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.139169 (E_RNA) where: Base-Base interactions energy: -1319.531 where: short stacking energy: -521.596 Base-Backbone interact. energy: -1.987 local terms energy: -598.620756 where: bonds (distance) C4'-P energy: -107.543 bonds (distance) P-C4' energy: -110.977 flat angles C4'-P-C4' energy: -125.604 flat angles P-C4'-P energy: -84.425 tors. eta vs tors. theta energy: -170.072 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: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1864.876175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.876175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.739636 (E_RNA) where: Base-Base interactions energy: -1304.457 where: short stacking energy: -539.814 Base-Backbone interact. energy: 0.034 local terms energy: -565.316465 where: bonds (distance) C4'-P energy: -100.800 bonds (distance) P-C4' energy: -91.764 flat angles C4'-P-C4' energy: -125.126 flat angles P-C4'-P energy: -82.406 tors. eta vs tors. theta energy: -165.220 Dist. restrs. and SS energy: 4.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1735.437227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.437227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.767093 (E_RNA) where: Base-Base interactions energy: -1166.518 where: short stacking energy: -484.198 Base-Backbone interact. energy: -2.107 local terms energy: -569.142095 where: bonds (distance) C4'-P energy: -102.917 bonds (distance) P-C4' energy: -121.391 flat angles C4'-P-C4' energy: -121.562 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -160.414 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1658.413865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.413865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.101914 (E_RNA) where: Base-Base interactions energy: -1141.085 where: short stacking energy: -479.647 Base-Backbone interact. energy: -1.855 local terms energy: -520.161619 where: bonds (distance) C4'-P energy: -92.730 bonds (distance) P-C4' energy: -97.920 flat angles C4'-P-C4' energy: -117.430 flat angles P-C4'-P energy: -73.341 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1555.265750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.265750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.835830 (E_RNA) where: Base-Base interactions energy: -1050.784 where: short stacking energy: -453.305 Base-Backbone interact. energy: -2.890 local terms energy: -507.161914 where: bonds (distance) C4'-P energy: -93.200 bonds (distance) P-C4' energy: -102.441 flat angles C4'-P-C4' energy: -116.659 flat angles P-C4'-P energy: -73.950 tors. eta vs tors. theta energy: -120.912 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1495.150723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.150723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.714524 (E_RNA) where: Base-Base interactions energy: -1006.391 where: short stacking energy: -443.468 Base-Backbone interact. energy: -1.209 local terms energy: -501.113654 where: bonds (distance) C4'-P energy: -78.531 bonds (distance) P-C4' energy: -101.047 flat angles C4'-P-C4' energy: -112.937 flat angles P-C4'-P energy: -75.729 tors. eta vs tors. theta energy: -132.869 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2245.073873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.073873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.341628 (E_RNA) where: Base-Base interactions energy: -1547.296 where: short stacking energy: -649.822 Base-Backbone interact. energy: -1.588 local terms energy: -698.457547 where: bonds (distance) C4'-P energy: -115.830 bonds (distance) P-C4' energy: -130.713 flat angles C4'-P-C4' energy: -137.890 flat angles P-C4'-P energy: -101.387 tors. eta vs tors. theta energy: -212.638 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2213.795944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.795944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.749160 (E_RNA) where: Base-Base interactions energy: -1531.376 where: short stacking energy: -650.612 Base-Backbone interact. energy: 0.057 local terms energy: -685.429331 where: bonds (distance) C4'-P energy: -126.823 bonds (distance) P-C4' energy: -116.711 flat angles C4'-P-C4' energy: -133.487 flat angles P-C4'-P energy: -97.010 tors. eta vs tors. theta energy: -211.398 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2138.780641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.780641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.006455 (E_RNA) where: Base-Base interactions energy: -1467.563 where: short stacking energy: -632.462 Base-Backbone interact. energy: 0.977 local terms energy: -674.421085 where: bonds (distance) C4'-P energy: -114.803 bonds (distance) P-C4' energy: -129.355 flat angles C4'-P-C4' energy: -138.529 flat angles P-C4'-P energy: -98.058 tors. eta vs tors. theta energy: -193.676 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: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2031.592940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.592940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.533851 (E_RNA) where: Base-Base interactions energy: -1425.181 where: short stacking energy: -601.196 Base-Backbone interact. energy: 1.535 local terms energy: -612.887771 where: bonds (distance) C4'-P energy: -95.336 bonds (distance) P-C4' energy: -103.719 flat angles C4'-P-C4' energy: -129.294 flat angles P-C4'-P energy: -91.366 tors. eta vs tors. theta energy: -193.174 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1889.156928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.156928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.456818 (E_RNA) where: Base-Base interactions energy: -1295.295 where: short stacking energy: -536.886 Base-Backbone interact. energy: 3.293 local terms energy: -598.454587 where: bonds (distance) C4'-P energy: -112.272 bonds (distance) P-C4' energy: -105.845 flat angles C4'-P-C4' energy: -135.362 flat angles P-C4'-P energy: -92.610 tors. eta vs tors. theta energy: -152.365 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1864.004495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.004495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.798303 (E_RNA) where: Base-Base interactions energy: -1290.214 where: short stacking energy: -558.617 Base-Backbone interact. energy: 2.218 local terms energy: -579.802187 where: bonds (distance) C4'-P energy: -99.838 bonds (distance) P-C4' energy: -102.475 flat angles C4'-P-C4' energy: -121.035 flat angles P-C4'-P energy: -80.722 tors. eta vs tors. theta energy: -175.733 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: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1761.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.082053 (E_RNA) where: Base-Base interactions energy: -1203.784 where: short stacking energy: -498.002 Base-Backbone interact. energy: -3.112 local terms energy: -563.185577 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -114.338 flat angles C4'-P-C4' energy: -117.842 flat angles P-C4'-P energy: -82.428 tors. eta vs tors. theta energy: -146.257 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1643.637791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.637791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.233371 (E_RNA) where: Base-Base interactions energy: -1139.597 where: short stacking energy: -483.115 Base-Backbone interact. energy: -1.184 local terms energy: -507.452181 where: bonds (distance) C4'-P energy: -93.271 bonds (distance) P-C4' energy: -102.022 flat angles C4'-P-C4' energy: -112.802 flat angles P-C4'-P energy: -70.393 tors. eta vs tors. theta energy: -128.964 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1538.223791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.223791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.931837 (E_RNA) where: Base-Base interactions energy: -1068.306 where: short stacking energy: -432.901 Base-Backbone interact. energy: -2.739 local terms energy: -471.887193 where: bonds (distance) C4'-P energy: -81.785 bonds (distance) P-C4' energy: -93.648 flat angles C4'-P-C4' energy: -111.987 flat angles P-C4'-P energy: -65.235 tors. eta vs tors. theta energy: -119.232 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1529.875056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.875056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.784466 (E_RNA) where: Base-Base interactions energy: -1047.983 where: short stacking energy: -421.064 Base-Backbone interact. energy: -1.423 local terms energy: -490.377614 where: bonds (distance) C4'-P energy: -79.788 bonds (distance) P-C4' energy: -99.861 flat angles C4'-P-C4' energy: -111.584 flat angles P-C4'-P energy: -61.388 tors. eta vs tors. theta energy: -137.757 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2275.965224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.965224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.952755 (E_RNA) where: Base-Base interactions energy: -1545.695 where: short stacking energy: -667.246 Base-Backbone interact. energy: -1.477 local terms energy: -730.781021 where: bonds (distance) C4'-P energy: -135.095 bonds (distance) P-C4' energy: -128.770 flat angles C4'-P-C4' energy: -142.729 flat angles P-C4'-P energy: -103.243 tors. eta vs tors. theta energy: -220.944 Dist. restrs. and SS energy: 1.988 (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: 379 Temperature: 0.950000 Total energy: -2243.717730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.456221 (E_RNA) where: Base-Base interactions energy: -1530.166 where: short stacking energy: -643.144 Base-Backbone interact. energy: -2.318 local terms energy: -712.971487 where: bonds (distance) C4'-P energy: -130.987 bonds (distance) P-C4' energy: -125.312 flat angles C4'-P-C4' energy: -142.566 flat angles P-C4'-P energy: -100.553 tors. eta vs tors. theta energy: -213.553 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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2154.231092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.231092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.273871 (E_RNA) where: Base-Base interactions energy: -1523.406 where: short stacking energy: -615.692 Base-Backbone interact. energy: -1.368 local terms energy: -633.500147 where: bonds (distance) C4'-P energy: -99.997 bonds (distance) P-C4' energy: -103.667 flat angles C4'-P-C4' energy: -133.894 flat angles P-C4'-P energy: -99.795 tors. eta vs tors. theta energy: -196.147 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2035.106055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.106055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.578153 (E_RNA) where: Base-Base interactions energy: -1391.611 where: short stacking energy: -600.030 Base-Backbone interact. energy: -3.875 local terms energy: -642.092134 where: bonds (distance) C4'-P energy: -118.277 bonds (distance) P-C4' energy: -103.541 flat angles C4'-P-C4' energy: -137.340 flat angles P-C4'-P energy: -92.873 tors. eta vs tors. theta energy: -190.060 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1916.271704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.271704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.523244 (E_RNA) where: Base-Base interactions energy: -1329.620 where: short stacking energy: -542.294 Base-Backbone interact. energy: -0.506 local terms energy: -589.397226 where: bonds (distance) C4'-P energy: -101.520 bonds (distance) P-C4' energy: -118.085 flat angles C4'-P-C4' energy: -127.013 flat angles P-C4'-P energy: -81.014 tors. eta vs tors. theta energy: -161.765 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1812.944014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.039519 (E_RNA) where: Base-Base interactions energy: -1226.674 where: short stacking energy: -526.212 Base-Backbone interact. energy: -0.394 local terms energy: -588.971032 where: bonds (distance) C4'-P energy: -99.190 bonds (distance) P-C4' energy: -116.529 flat angles C4'-P-C4' energy: -133.445 flat angles P-C4'-P energy: -79.832 tors. eta vs tors. theta energy: -159.975 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1769.676721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.676721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.065418 (E_RNA) where: Base-Base interactions energy: -1229.536 where: short stacking energy: -516.184 Base-Backbone interact. energy: -0.332 local terms energy: -543.196887 where: bonds (distance) C4'-P energy: -109.513 bonds (distance) P-C4' energy: -90.186 flat angles C4'-P-C4' energy: -110.592 flat angles P-C4'-P energy: -76.916 tors. eta vs tors. theta energy: -155.989 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: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1690.759255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.759255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.687675 (E_RNA) where: Base-Base interactions energy: -1136.185 where: short stacking energy: -475.735 Base-Backbone interact. energy: 0.194 local terms energy: -556.697251 where: bonds (distance) C4'-P energy: -109.788 bonds (distance) P-C4' energy: -113.476 flat angles C4'-P-C4' energy: -122.388 flat angles P-C4'-P energy: -70.952 tors. eta vs tors. theta energy: -140.093 Dist. restrs. and SS energy: 1.928 (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: 379 Temperature: 1.300000 Total energy: -1577.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.536955 (E_RNA) where: Base-Base interactions energy: -1079.214 where: short stacking energy: -444.921 Base-Backbone interact. energy: -2.925 local terms energy: -500.398303 where: bonds (distance) C4'-P energy: -110.080 bonds (distance) P-C4' energy: -96.729 flat angles C4'-P-C4' energy: -92.243 flat angles P-C4'-P energy: -57.572 tors. eta vs tors. theta energy: -143.775 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: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1527.685109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.685109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.328297 (E_RNA) where: Base-Base interactions energy: -1063.803 where: short stacking energy: -434.557 Base-Backbone interact. energy: -0.233 local terms energy: -477.291916 where: bonds (distance) C4'-P energy: -91.564 bonds (distance) P-C4' energy: -105.460 flat angles C4'-P-C4' energy: -92.354 flat angles P-C4'-P energy: -66.500 tors. eta vs tors. theta energy: -121.414 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2277.064719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.064719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.160750 (E_RNA) where: Base-Base interactions energy: -1582.033 where: short stacking energy: -663.711 Base-Backbone interact. energy: -0.649 local terms energy: -697.478137 where: bonds (distance) C4'-P energy: -130.993 bonds (distance) P-C4' energy: -125.495 flat angles C4'-P-C4' energy: -139.679 flat angles P-C4'-P energy: -95.774 tors. eta vs tors. theta energy: -205.538 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2218.360492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.360492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.516663 (E_RNA) where: Base-Base interactions energy: -1541.087 where: short stacking energy: -631.092 Base-Backbone interact. energy: -1.009 local terms energy: -678.421108 where: bonds (distance) C4'-P energy: -127.320 bonds (distance) P-C4' energy: -100.285 flat angles C4'-P-C4' energy: -150.029 flat angles P-C4'-P energy: -94.710 tors. eta vs tors. theta energy: -206.076 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2153.462692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.462692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.523555 (E_RNA) where: Base-Base interactions energy: -1519.264 where: short stacking energy: -635.948 Base-Backbone interact. energy: 2.224 local terms energy: -641.483700 where: bonds (distance) C4'-P energy: -106.554 bonds (distance) P-C4' energy: -111.459 flat angles C4'-P-C4' energy: -129.999 flat angles P-C4'-P energy: -92.839 tors. eta vs tors. theta energy: -200.632 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2012.466499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.466499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.454291 (E_RNA) where: Base-Base interactions energy: -1351.650 where: short stacking energy: -580.892 Base-Backbone interact. energy: -2.316 local terms energy: -661.487901 where: bonds (distance) C4'-P energy: -102.684 bonds (distance) P-C4' energy: -142.562 flat angles C4'-P-C4' energy: -134.070 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -187.791 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1922.909058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.909058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.574027 (E_RNA) where: Base-Base interactions energy: -1319.059 where: short stacking energy: -519.413 Base-Backbone interact. energy: -1.180 local terms energy: -604.335409 where: bonds (distance) C4'-P energy: -110.353 bonds (distance) P-C4' energy: -104.917 flat angles C4'-P-C4' energy: -141.781 flat angles P-C4'-P energy: -85.381 tors. eta vs tors. theta energy: -161.903 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1769.619161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.619161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.503898 (E_RNA) where: Base-Base interactions energy: -1203.581 where: short stacking energy: -493.314 Base-Backbone interact. energy: -2.099 local terms energy: -567.823686 where: bonds (distance) C4'-P energy: -112.167 bonds (distance) P-C4' energy: -101.791 flat angles C4'-P-C4' energy: -125.540 flat angles P-C4'-P energy: -79.697 tors. eta vs tors. theta energy: -148.628 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1815.673408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.673408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.639951 (E_RNA) where: Base-Base interactions energy: -1234.441 where: short stacking energy: -518.911 Base-Backbone interact. energy: -1.004 local terms energy: -590.194992 where: bonds (distance) C4'-P energy: -103.795 bonds (distance) P-C4' energy: -118.091 flat angles C4'-P-C4' energy: -120.296 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -176.683 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1636.532733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.532733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.221726 (E_RNA) where: Base-Base interactions energy: -1112.048 where: short stacking energy: -450.945 Base-Backbone interact. energy: 0.888 local terms energy: -531.062061 where: bonds (distance) C4'-P energy: -105.764 bonds (distance) P-C4' energy: -116.350 flat angles C4'-P-C4' energy: -112.754 flat angles P-C4'-P energy: -63.308 tors. eta vs tors. theta energy: -132.886 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1576.675910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.675910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.604066 (E_RNA) where: Base-Base interactions energy: -1066.689 where: short stacking energy: -447.006 Base-Backbone interact. energy: -1.928 local terms energy: -513.986367 where: bonds (distance) C4'-P energy: -96.544 bonds (distance) P-C4' energy: -91.426 flat angles C4'-P-C4' energy: -124.341 flat angles P-C4'-P energy: -69.125 tors. eta vs tors. theta energy: -132.552 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: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1511.013131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.013131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.207569 (E_RNA) where: Base-Base interactions energy: -1024.518 where: short stacking energy: -432.401 Base-Backbone interact. energy: 5.505 local terms energy: -498.195181 where: bonds (distance) C4'-P energy: -82.478 bonds (distance) P-C4' energy: -110.627 flat angles C4'-P-C4' energy: -119.122 flat angles P-C4'-P energy: -64.710 tors. eta vs tors. theta energy: -121.259 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2295.800565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.800565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.524047 (E_RNA) where: Base-Base interactions energy: -1604.221 where: short stacking energy: -683.691 Base-Backbone interact. energy: 0.180 local terms energy: -694.483254 where: bonds (distance) C4'-P energy: -110.392 bonds (distance) P-C4' energy: -126.228 flat angles C4'-P-C4' energy: -141.439 flat angles P-C4'-P energy: -107.202 tors. eta vs tors. theta energy: -209.222 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: 381 Temperature: 0.950000 Total energy: -2212.659376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.659376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.546764 (E_RNA) where: Base-Base interactions energy: -1514.581 where: short stacking energy: -649.622 Base-Backbone interact. energy: -1.075 local terms energy: -698.891398 where: bonds (distance) C4'-P energy: -124.913 bonds (distance) P-C4' energy: -134.138 flat angles C4'-P-C4' energy: -133.564 flat angles P-C4'-P energy: -98.771 tors. eta vs tors. theta energy: -207.506 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2168.980319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.980319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.445109 (E_RNA) where: Base-Base interactions energy: -1507.032 where: short stacking energy: -620.234 Base-Backbone interact. energy: -0.104 local terms energy: -664.309426 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -102.377 flat angles C4'-P-C4' energy: -135.882 flat angles P-C4'-P energy: -108.354 tors. eta vs tors. theta energy: -204.863 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2035.143831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.143831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.398204 (E_RNA) where: Base-Base interactions energy: -1374.573 where: short stacking energy: -587.821 Base-Backbone interact. energy: -3.151 local terms energy: -660.674369 where: bonds (distance) C4'-P energy: -112.408 bonds (distance) P-C4' energy: -122.227 flat angles C4'-P-C4' energy: -130.952 flat angles P-C4'-P energy: -93.508 tors. eta vs tors. theta energy: -201.580 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1871.241990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.241990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.380490 (E_RNA) where: Base-Base interactions energy: -1281.793 where: short stacking energy: -525.130 Base-Backbone interact. energy: -1.489 local terms energy: -592.098025 where: bonds (distance) C4'-P energy: -104.381 bonds (distance) P-C4' energy: -118.906 flat angles C4'-P-C4' energy: -113.280 flat angles P-C4'-P energy: -81.713 tors. eta vs tors. theta energy: -173.819 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1862.563737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.563737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.641066 (E_RNA) where: Base-Base interactions energy: -1295.832 where: short stacking energy: -533.516 Base-Backbone interact. energy: 1.161 local terms energy: -571.969436 where: bonds (distance) C4'-P energy: -89.386 bonds (distance) P-C4' energy: -114.185 flat angles C4'-P-C4' energy: -139.007 flat angles P-C4'-P energy: -70.580 tors. eta vs tors. theta energy: -158.811 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: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1746.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.514770 (E_RNA) where: Base-Base interactions energy: -1199.643 where: short stacking energy: -500.749 Base-Backbone interact. energy: -1.505 local terms energy: -548.367311 where: bonds (distance) C4'-P energy: -85.459 bonds (distance) P-C4' energy: -114.766 flat angles C4'-P-C4' energy: -104.477 flat angles P-C4'-P energy: -86.341 tors. eta vs tors. theta energy: -157.324 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: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1648.506776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.506776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.036840 (E_RNA) where: Base-Base interactions energy: -1154.392 where: short stacking energy: -471.209 Base-Backbone interact. energy: 0.913 local terms energy: -500.557620 where: bonds (distance) C4'-P energy: -88.124 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -100.489 flat angles P-C4'-P energy: -67.150 tors. eta vs tors. theta energy: -143.133 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1595.668390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.668390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.930030 (E_RNA) where: Base-Base interactions energy: -1110.877 where: short stacking energy: -458.527 Base-Backbone interact. energy: 2.655 local terms energy: -493.708244 where: bonds (distance) C4'-P energy: -91.961 bonds (distance) P-C4' energy: -83.650 flat angles C4'-P-C4' energy: -118.501 flat angles P-C4'-P energy: -62.448 tors. eta vs tors. theta energy: -137.149 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1521.578891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.578891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.112397 (E_RNA) where: Base-Base interactions energy: -1040.454 where: short stacking energy: -429.871 Base-Backbone interact. energy: 0.724 local terms energy: -488.382591 where: bonds (distance) C4'-P energy: -95.686 bonds (distance) P-C4' energy: -90.276 flat angles C4'-P-C4' energy: -122.340 flat angles P-C4'-P energy: -62.486 tors. eta vs tors. theta energy: -117.594 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2288.420122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.420122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.476665 (E_RNA) where: Base-Base interactions energy: -1585.058 where: short stacking energy: -664.146 Base-Backbone interact. energy: -1.652 local terms energy: -703.766063 where: bonds (distance) C4'-P energy: -133.680 bonds (distance) P-C4' energy: -125.189 flat angles C4'-P-C4' energy: -138.080 flat angles P-C4'-P energy: -96.044 tors. eta vs tors. theta energy: -210.773 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2193.854032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.854032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.138024 (E_RNA) where: Base-Base interactions energy: -1508.370 where: short stacking energy: -637.563 Base-Backbone interact. energy: -0.959 local terms energy: -685.808754 where: bonds (distance) C4'-P energy: -123.694 bonds (distance) P-C4' energy: -117.244 flat angles C4'-P-C4' energy: -148.459 flat angles P-C4'-P energy: -93.495 tors. eta vs tors. theta energy: -202.917 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2163.601520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.601520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.471919 (E_RNA) where: Base-Base interactions energy: -1493.322 where: short stacking energy: -620.988 Base-Backbone interact. energy: 3.553 local terms energy: -676.703154 where: bonds (distance) C4'-P energy: -113.320 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -137.072 flat angles P-C4'-P energy: -89.961 tors. eta vs tors. theta energy: -207.147 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: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2036.279308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.279308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.932031 (E_RNA) where: Base-Base interactions energy: -1409.692 where: short stacking energy: -603.995 Base-Backbone interact. energy: -1.574 local terms energy: -627.665671 where: bonds (distance) C4'-P energy: -103.022 bonds (distance) P-C4' energy: -106.441 flat angles C4'-P-C4' energy: -127.425 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -202.082 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: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1926.895603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.895603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.123874 (E_RNA) where: Base-Base interactions energy: -1339.820 where: short stacking energy: -564.758 Base-Backbone interact. energy: -1.740 local terms energy: -587.563605 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -104.649 flat angles C4'-P-C4' energy: -129.430 flat angles P-C4'-P energy: -84.317 tors. eta vs tors. theta energy: -168.397 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1850.066721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.066721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.876702 (E_RNA) where: Base-Base interactions energy: -1265.764 where: short stacking energy: -520.974 Base-Backbone interact. energy: -1.652 local terms energy: -586.460178 where: bonds (distance) C4'-P energy: -94.067 bonds (distance) P-C4' energy: -113.618 flat angles C4'-P-C4' energy: -122.777 flat angles P-C4'-P energy: -78.776 tors. eta vs tors. theta energy: -177.222 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: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1788.187325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.187325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.624178 (E_RNA) where: Base-Base interactions energy: -1211.893 where: short stacking energy: -511.108 Base-Backbone interact. energy: -0.568 local terms energy: -578.162447 where: bonds (distance) C4'-P energy: -100.368 bonds (distance) P-C4' energy: -107.267 flat angles C4'-P-C4' energy: -115.767 flat angles P-C4'-P energy: -83.273 tors. eta vs tors. theta energy: -171.487 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1708.334951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.334951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.495253 (E_RNA) where: Base-Base interactions energy: -1160.614 where: short stacking energy: -492.581 Base-Backbone interact. energy: -0.587 local terms energy: -554.293772 where: bonds (distance) C4'-P energy: -101.689 bonds (distance) P-C4' energy: -114.213 flat angles C4'-P-C4' energy: -117.180 flat angles P-C4'-P energy: -65.845 tors. eta vs tors. theta energy: -155.367 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1624.168830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.168830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.047672 (E_RNA) where: Base-Base interactions energy: -1143.718 where: short stacking energy: -481.810 Base-Backbone interact. energy: -0.020 local terms energy: -486.309822 where: bonds (distance) C4'-P energy: -93.494 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -106.677 flat angles P-C4'-P energy: -69.161 tors. eta vs tors. theta energy: -137.113 Dist. restrs. and SS energy: 5.879 (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: 382 Temperature: 1.350000 Total energy: -1504.968733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.968733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.937335 (E_RNA) where: Base-Base interactions energy: -1024.861 where: short stacking energy: -411.694 Base-Backbone interact. energy: -2.321 local terms energy: -482.755622 where: bonds (distance) C4'-P energy: -108.878 bonds (distance) P-C4' energy: -101.074 flat angles C4'-P-C4' energy: -104.154 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -126.695 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2290.120480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.120480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.025381 (E_RNA) where: Base-Base interactions energy: -1576.295 where: short stacking energy: -644.579 Base-Backbone interact. energy: -3.976 local terms energy: -711.754901 where: bonds (distance) C4'-P energy: -120.634 bonds (distance) P-C4' energy: -129.341 flat angles C4'-P-C4' energy: -151.202 flat angles P-C4'-P energy: -107.220 tors. eta vs tors. theta energy: -203.358 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2192.334041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.334041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.110037 (E_RNA) where: Base-Base interactions energy: -1517.346 where: short stacking energy: -631.991 Base-Backbone interact. energy: -0.779 local terms energy: -675.985308 where: bonds (distance) C4'-P energy: -119.855 bonds (distance) P-C4' energy: -117.118 flat angles C4'-P-C4' energy: -140.511 flat angles P-C4'-P energy: -93.943 tors. eta vs tors. theta energy: -204.558 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2167.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.533474 (E_RNA) where: Base-Base interactions energy: -1488.018 where: short stacking energy: -621.007 Base-Backbone interact. energy: 0.753 local terms energy: -681.269113 where: bonds (distance) C4'-P energy: -117.668 bonds (distance) P-C4' energy: -119.579 flat angles C4'-P-C4' energy: -135.434 flat angles P-C4'-P energy: -102.210 tors. eta vs tors. theta energy: -206.379 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: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2039.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.633763 (E_RNA) where: Base-Base interactions energy: -1399.713 where: short stacking energy: -583.008 Base-Backbone interact. energy: -1.395 local terms energy: -641.525818 where: bonds (distance) C4'-P energy: -113.587 bonds (distance) P-C4' energy: -123.762 flat angles C4'-P-C4' energy: -135.224 flat angles P-C4'-P energy: -89.906 tors. eta vs tors. theta energy: -179.046 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1947.897855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.897855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.785320 (E_RNA) where: Base-Base interactions energy: -1320.939 where: short stacking energy: -548.430 Base-Backbone interact. energy: -2.168 local terms energy: -626.678598 where: bonds (distance) C4'-P energy: -118.428 bonds (distance) P-C4' energy: -107.095 flat angles C4'-P-C4' energy: -135.303 flat angles P-C4'-P energy: -83.867 tors. eta vs tors. theta energy: -181.985 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1823.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.073684 (E_RNA) where: Base-Base interactions energy: -1239.796 where: short stacking energy: -518.748 Base-Backbone interact. energy: -2.808 local terms energy: -584.469428 where: bonds (distance) C4'-P energy: -96.099 bonds (distance) P-C4' energy: -114.118 flat angles C4'-P-C4' energy: -133.550 flat angles P-C4'-P energy: -85.040 tors. eta vs tors. theta energy: -155.662 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1788.917531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.917531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.864902 (E_RNA) where: Base-Base interactions energy: -1243.282 where: short stacking energy: -513.606 Base-Backbone interact. energy: 2.827 local terms energy: -551.409926 where: bonds (distance) C4'-P energy: -101.835 bonds (distance) P-C4' energy: -84.547 flat angles C4'-P-C4' energy: -124.911 flat angles P-C4'-P energy: -78.140 tors. eta vs tors. theta energy: -161.976 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: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1684.466235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.466235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.725809 (E_RNA) where: Base-Base interactions energy: -1160.932 where: short stacking energy: -491.119 Base-Backbone interact. energy: 1.717 local terms energy: -532.511321 where: bonds (distance) C4'-P energy: -99.449 bonds (distance) P-C4' energy: -104.308 flat angles C4'-P-C4' energy: -101.585 flat angles P-C4'-P energy: -75.244 tors. eta vs tors. theta energy: -151.925 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: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1616.330829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.330829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.752224 (E_RNA) where: Base-Base interactions energy: -1110.690 where: short stacking energy: -449.884 Base-Backbone interact. energy: 0.605 local terms energy: -509.667186 where: bonds (distance) C4'-P energy: -103.012 bonds (distance) P-C4' energy: -97.167 flat angles C4'-P-C4' energy: -109.918 flat angles P-C4'-P energy: -69.708 tors. eta vs tors. theta energy: -129.862 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1518.286741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.286741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.299117 (E_RNA) where: Base-Base interactions energy: -1041.422 where: short stacking energy: -395.107 Base-Backbone interact. energy: -1.040 local terms energy: -481.837119 where: bonds (distance) C4'-P energy: -77.899 bonds (distance) P-C4' energy: -92.465 flat angles C4'-P-C4' energy: -117.361 flat angles P-C4'-P energy: -75.521 tors. eta vs tors. theta energy: -118.591 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2284.907726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.907726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.660236 (E_RNA) where: Base-Base interactions energy: -1584.660 where: short stacking energy: -655.971 Base-Backbone interact. energy: -3.131 local terms energy: -697.869240 where: bonds (distance) C4'-P energy: -129.259 bonds (distance) P-C4' energy: -117.699 flat angles C4'-P-C4' energy: -140.948 flat angles P-C4'-P energy: -99.246 tors. eta vs tors. theta energy: -210.718 Dist. restrs. and SS energy: 0.753 (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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2200.490039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.490039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.496059 (E_RNA) where: Base-Base interactions energy: -1521.215 where: short stacking energy: -633.761 Base-Backbone interact. energy: 4.332 local terms energy: -685.613128 where: bonds (distance) C4'-P energy: -116.770 bonds (distance) P-C4' energy: -122.897 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -86.395 tors. eta vs tors. theta energy: -218.953 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2133.157489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.157489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.165133 (E_RNA) where: Base-Base interactions energy: -1477.043 where: short stacking energy: -613.804 Base-Backbone interact. energy: -2.403 local terms energy: -656.719062 where: bonds (distance) C4'-P energy: -109.585 bonds (distance) P-C4' energy: -113.904 flat angles C4'-P-C4' energy: -141.024 flat angles P-C4'-P energy: -93.666 tors. eta vs tors. theta energy: -198.541 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2025.619716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.619716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.485056 (E_RNA) where: Base-Base interactions energy: -1423.859 where: short stacking energy: -583.809 Base-Backbone interact. energy: -1.085 local terms energy: -602.540840 where: bonds (distance) C4'-P energy: -96.705 bonds (distance) P-C4' energy: -110.172 flat angles C4'-P-C4' energy: -126.743 flat angles P-C4'-P energy: -96.558 tors. eta vs tors. theta energy: -172.363 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: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1923.430442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.430442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.427726 (E_RNA) where: Base-Base interactions energy: -1310.883 where: short stacking energy: -534.860 Base-Backbone interact. energy: -0.824 local terms energy: -614.720819 where: bonds (distance) C4'-P energy: -104.064 bonds (distance) P-C4' energy: -127.171 flat angles C4'-P-C4' energy: -132.047 flat angles P-C4'-P energy: -75.673 tors. eta vs tors. theta energy: -175.766 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1827.906500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.906500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.851000 (E_RNA) where: Base-Base interactions energy: -1232.689 where: short stacking energy: -512.805 Base-Backbone interact. energy: -1.971 local terms energy: -601.190963 where: bonds (distance) C4'-P energy: -119.373 bonds (distance) P-C4' energy: -100.447 flat angles C4'-P-C4' energy: -130.765 flat angles P-C4'-P energy: -84.901 tors. eta vs tors. theta energy: -165.705 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1786.431245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.431245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.906948 (E_RNA) where: Base-Base interactions energy: -1227.727 where: short stacking energy: -506.133 Base-Backbone interact. energy: -1.427 local terms energy: -563.753311 where: bonds (distance) C4'-P energy: -114.761 bonds (distance) P-C4' energy: -97.428 flat angles C4'-P-C4' energy: -114.828 flat angles P-C4'-P energy: -77.132 tors. eta vs tors. theta energy: -159.604 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1696.312253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.312253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.317567 (E_RNA) where: Base-Base interactions energy: -1160.336 where: short stacking energy: -484.398 Base-Backbone interact. energy: 3.241 local terms energy: -542.222951 where: bonds (distance) C4'-P energy: -105.452 bonds (distance) P-C4' energy: -101.240 flat angles C4'-P-C4' energy: -105.404 flat angles P-C4'-P energy: -74.764 tors. eta vs tors. theta energy: -155.364 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1548.423129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.423129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.205320 (E_RNA) where: Base-Base interactions energy: -1052.767 where: short stacking energy: -452.697 Base-Backbone interact. energy: -2.742 local terms energy: -502.696702 where: bonds (distance) C4'-P energy: -95.624 bonds (distance) P-C4' energy: -108.713 flat angles C4'-P-C4' energy: -110.648 flat angles P-C4'-P energy: -76.216 tors. eta vs tors. theta energy: -111.495 Dist. restrs. and SS energy: 9.782 (S_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: 384 Temperature: 1.350000 Total energy: -1518.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.744027 (E_RNA) where: Base-Base interactions energy: -1045.190 where: short stacking energy: -426.191 Base-Backbone interact. energy: -0.787 local terms energy: -476.767242 where: bonds (distance) C4'-P energy: -86.457 bonds (distance) P-C4' energy: -104.648 flat angles C4'-P-C4' energy: -88.061 flat angles P-C4'-P energy: -70.608 tors. eta vs tors. theta energy: -126.993 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2279.132061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.132061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.347576 (E_RNA) where: Base-Base interactions energy: -1575.472 where: short stacking energy: -657.982 Base-Backbone interact. energy: -3.302 local terms energy: -702.574036 where: bonds (distance) C4'-P energy: -122.973 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -150.770 flat angles P-C4'-P energy: -94.558 tors. eta vs tors. theta energy: -213.213 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2204.194852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.194852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.134026 (E_RNA) where: Base-Base interactions energy: -1516.667 where: short stacking energy: -637.478 Base-Backbone interact. energy: -1.398 local terms energy: -689.069079 where: bonds (distance) C4'-P energy: -126.977 bonds (distance) P-C4' energy: -121.257 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -92.693 tors. eta vs tors. theta energy: -205.569 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2162.756724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.756724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.128978 (E_RNA) where: Base-Base interactions energy: -1483.925 where: short stacking energy: -627.487 Base-Backbone interact. energy: -2.896 local terms energy: -677.307781 where: bonds (distance) C4'-P energy: -126.944 bonds (distance) P-C4' energy: -121.412 flat angles C4'-P-C4' energy: -133.583 flat angles P-C4'-P energy: -90.248 tors. eta vs tors. theta energy: -205.121 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: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2052.811175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.811175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.843783 (E_RNA) where: Base-Base interactions energy: -1412.558 where: short stacking energy: -583.612 Base-Backbone interact. energy: -1.308 local terms energy: -641.978299 where: bonds (distance) C4'-P energy: -117.566 bonds (distance) P-C4' energy: -100.918 flat angles C4'-P-C4' energy: -140.635 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -196.746 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: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1928.775819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.775819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.542672 (E_RNA) where: Base-Base interactions energy: -1308.804 where: short stacking energy: -555.931 Base-Backbone interact. energy: 0.089 local terms energy: -623.827710 where: bonds (distance) C4'-P energy: -118.450 bonds (distance) P-C4' energy: -97.148 flat angles C4'-P-C4' energy: -133.331 flat angles P-C4'-P energy: -96.580 tors. eta vs tors. theta energy: -178.318 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1850.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.387897 (E_RNA) where: Base-Base interactions energy: -1269.034 where: short stacking energy: -526.256 Base-Backbone interact. energy: -2.677 local terms energy: -580.676704 where: bonds (distance) C4'-P energy: -107.188 bonds (distance) P-C4' energy: -114.090 flat angles C4'-P-C4' energy: -113.422 flat angles P-C4'-P energy: -84.382 tors. eta vs tors. theta energy: -161.595 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: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1769.666817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.666817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.882540 (E_RNA) where: Base-Base interactions energy: -1237.245 where: short stacking energy: -506.978 Base-Backbone interact. energy: -1.073 local terms energy: -533.565070 where: bonds (distance) C4'-P energy: -107.784 bonds (distance) P-C4' energy: -83.841 flat angles C4'-P-C4' energy: -119.260 flat angles P-C4'-P energy: -70.495 tors. eta vs tors. theta energy: -152.185 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1687.461861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.461861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.477815 (E_RNA) where: Base-Base interactions energy: -1163.849 where: short stacking energy: -484.857 Base-Backbone interact. energy: -1.454 local terms energy: -525.174642 where: bonds (distance) C4'-P energy: -100.401 bonds (distance) P-C4' energy: -98.094 flat angles C4'-P-C4' energy: -113.416 flat angles P-C4'-P energy: -69.313 tors. eta vs tors. theta energy: -143.950 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: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1617.533993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.533993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.012441 (E_RNA) where: Base-Base interactions energy: -1105.516 where: short stacking energy: -460.545 Base-Backbone interact. energy: 0.378 local terms energy: -520.874495 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -94.118 flat angles C4'-P-C4' energy: -122.343 flat angles P-C4'-P energy: -69.925 tors. eta vs tors. theta energy: -139.178 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1495.423995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.423995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.268009 (E_RNA) where: Base-Base interactions energy: -1032.425 where: short stacking energy: -424.472 Base-Backbone interact. energy: 2.189 local terms energy: -469.031536 where: bonds (distance) C4'-P energy: -97.700 bonds (distance) P-C4' energy: -102.168 flat angles C4'-P-C4' energy: -100.207 flat angles P-C4'-P energy: -49.502 tors. eta vs tors. theta energy: -119.454 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2296.265234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.265234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.768041 (E_RNA) where: Base-Base interactions energy: -1582.785 where: short stacking energy: -656.260 Base-Backbone interact. energy: -2.100 local terms energy: -713.882785 where: bonds (distance) C4'-P energy: -113.083 bonds (distance) P-C4' energy: -122.111 flat angles C4'-P-C4' energy: -151.897 flat angles P-C4'-P energy: -111.254 tors. eta vs tors. theta energy: -215.537 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: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2196.880642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.880642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.442901 (E_RNA) where: Base-Base interactions energy: -1518.535 where: short stacking energy: -642.955 Base-Backbone interact. energy: -0.342 local terms energy: -680.566349 where: bonds (distance) C4'-P energy: -108.106 bonds (distance) P-C4' energy: -121.693 flat angles C4'-P-C4' energy: -138.046 flat angles P-C4'-P energy: -103.401 tors. eta vs tors. theta energy: -209.321 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: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2153.904076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.904076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.929991 (E_RNA) where: Base-Base interactions energy: -1514.868 where: short stacking energy: -626.085 Base-Backbone interact. energy: -1.368 local terms energy: -640.694065 where: bonds (distance) C4'-P energy: -115.687 bonds (distance) P-C4' energy: -106.239 flat angles C4'-P-C4' energy: -130.252 flat angles P-C4'-P energy: -85.179 tors. eta vs tors. theta energy: -203.337 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2048.841829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.841829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.195393 (E_RNA) where: Base-Base interactions energy: -1405.892 where: short stacking energy: -590.516 Base-Backbone interact. energy: 6.841 local terms energy: -652.144787 where: bonds (distance) C4'-P energy: -99.811 bonds (distance) P-C4' energy: -131.690 flat angles C4'-P-C4' energy: -132.040 flat angles P-C4'-P energy: -96.395 tors. eta vs tors. theta energy: -192.209 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1914.328770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.328770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.469832 (E_RNA) where: Base-Base interactions energy: -1320.360 where: short stacking energy: -541.622 Base-Backbone interact. energy: -0.786 local terms energy: -598.323447 where: bonds (distance) C4'-P energy: -101.619 bonds (distance) P-C4' energy: -127.137 flat angles C4'-P-C4' energy: -140.780 flat angles P-C4'-P energy: -74.081 tors. eta vs tors. theta energy: -154.706 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1868.273148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.273148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.668886 (E_RNA) where: Base-Base interactions energy: -1272.508 where: short stacking energy: -534.922 Base-Backbone interact. energy: -0.308 local terms energy: -597.853075 where: bonds (distance) C4'-P energy: -115.510 bonds (distance) P-C4' energy: -106.072 flat angles C4'-P-C4' energy: -123.665 flat angles P-C4'-P energy: -81.783 tors. eta vs tors. theta energy: -170.823 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1770.873822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.873822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.503281 (E_RNA) where: Base-Base interactions energy: -1201.938 where: short stacking energy: -523.829 Base-Backbone interact. energy: -0.404 local terms energy: -571.161168 where: bonds (distance) C4'-P energy: -107.740 bonds (distance) P-C4' energy: -96.030 flat angles C4'-P-C4' energy: -122.461 flat angles P-C4'-P energy: -83.782 tors. eta vs tors. theta energy: -161.148 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: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1641.194174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.194174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.810802 (E_RNA) where: Base-Base interactions energy: -1117.810 where: short stacking energy: -436.379 Base-Backbone interact. energy: -2.262 local terms energy: -522.738969 where: bonds (distance) C4'-P energy: -100.713 bonds (distance) P-C4' energy: -100.144 flat angles C4'-P-C4' energy: -114.252 flat angles P-C4'-P energy: -79.948 tors. eta vs tors. theta energy: -127.682 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1577.050615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.050615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.342130 (E_RNA) where: Base-Base interactions energy: -1094.919 where: short stacking energy: -455.508 Base-Backbone interact. energy: -0.779 local terms energy: -488.644833 where: bonds (distance) C4'-P energy: -90.489 bonds (distance) P-C4' energy: -88.060 flat angles C4'-P-C4' energy: -106.295 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -138.163 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1510.638785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.638785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.042927 (E_RNA) where: Base-Base interactions energy: -1034.031 where: short stacking energy: -423.714 Base-Backbone interact. energy: -3.331 local terms energy: -477.681244 where: bonds (distance) C4'-P energy: -96.982 bonds (distance) P-C4' energy: -92.298 flat angles C4'-P-C4' energy: -105.217 flat angles P-C4'-P energy: -63.490 tors. eta vs tors. theta energy: -119.694 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2290.179893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.179893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.970372 (E_RNA) where: Base-Base interactions energy: -1577.935 where: short stacking energy: -650.465 Base-Backbone interact. energy: -3.337 local terms energy: -710.697911 where: bonds (distance) C4'-P energy: -122.758 bonds (distance) P-C4' energy: -127.440 flat angles C4'-P-C4' energy: -145.043 flat angles P-C4'-P energy: -102.735 tors. eta vs tors. theta energy: -212.721 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2208.549959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.549959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.424876 (E_RNA) where: Base-Base interactions energy: -1518.869 where: short stacking energy: -646.815 Base-Backbone interact. energy: -2.018 local terms energy: -691.538034 where: bonds (distance) C4'-P energy: -124.649 bonds (distance) P-C4' energy: -125.580 flat angles C4'-P-C4' energy: -139.310 flat angles P-C4'-P energy: -94.595 tors. eta vs tors. theta energy: -207.404 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: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2164.733196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.733196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.826358 (E_RNA) where: Base-Base interactions energy: -1469.558 where: short stacking energy: -613.237 Base-Backbone interact. energy: -2.491 local terms energy: -695.776751 where: bonds (distance) C4'-P energy: -124.068 bonds (distance) P-C4' energy: -124.266 flat angles C4'-P-C4' energy: -146.081 flat angles P-C4'-P energy: -97.060 tors. eta vs tors. theta energy: -204.302 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2085.792229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.792229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.001265 (E_RNA) where: Base-Base interactions energy: -1417.065 where: short stacking energy: -590.951 Base-Backbone interact. energy: -2.710 local terms energy: -669.226479 where: bonds (distance) C4'-P energy: -126.783 bonds (distance) P-C4' energy: -126.855 flat angles C4'-P-C4' energy: -130.445 flat angles P-C4'-P energy: -96.718 tors. eta vs tors. theta energy: -188.425 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1875.771410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.771410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.269162 (E_RNA) where: Base-Base interactions energy: -1293.761 where: short stacking energy: -521.905 Base-Backbone interact. energy: -2.696 local terms energy: -584.812933 where: bonds (distance) C4'-P energy: -105.013 bonds (distance) P-C4' energy: -111.181 flat angles C4'-P-C4' energy: -125.319 flat angles P-C4'-P energy: -89.357 tors. eta vs tors. theta energy: -153.942 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1826.096668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.096668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.536931 (E_RNA) where: Base-Base interactions energy: -1249.919 where: short stacking energy: -516.675 Base-Backbone interact. energy: -1.383 local terms energy: -579.234880 where: bonds (distance) C4'-P energy: -89.221 bonds (distance) P-C4' energy: -116.235 flat angles C4'-P-C4' energy: -126.728 flat angles P-C4'-P energy: -87.174 tors. eta vs tors. theta energy: -159.878 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1756.650598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.650598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.019254 (E_RNA) where: Base-Base interactions energy: -1173.567 where: short stacking energy: -511.954 Base-Backbone interact. energy: -0.974 local terms energy: -584.478236 where: bonds (distance) C4'-P energy: -110.468 bonds (distance) P-C4' energy: -107.484 flat angles C4'-P-C4' energy: -118.132 flat angles P-C4'-P energy: -88.950 tors. eta vs tors. theta energy: -159.444 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1727.122241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.122241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.100924 (E_RNA) where: Base-Base interactions energy: -1188.521 where: short stacking energy: -497.284 Base-Backbone interact. energy: -2.148 local terms energy: -539.431154 where: bonds (distance) C4'-P energy: -100.038 bonds (distance) P-C4' energy: -106.937 flat angles C4'-P-C4' energy: -114.327 flat angles P-C4'-P energy: -82.117 tors. eta vs tors. theta energy: -136.013 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1588.571773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.571773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.317050 (E_RNA) where: Base-Base interactions energy: -1070.061 where: short stacking energy: -447.967 Base-Backbone interact. energy: 3.003 local terms energy: -529.259249 where: bonds (distance) C4'-P energy: -110.147 bonds (distance) P-C4' energy: -105.902 flat angles C4'-P-C4' energy: -110.711 flat angles P-C4'-P energy: -67.633 tors. eta vs tors. theta energy: -134.866 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: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1470.645453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.645453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.841883 (E_RNA) where: Base-Base interactions energy: -1005.805 where: short stacking energy: -406.059 Base-Backbone interact. energy: -2.176 local terms energy: -469.860296 where: bonds (distance) C4'-P energy: -76.541 bonds (distance) P-C4' energy: -99.387 flat angles C4'-P-C4' energy: -103.231 flat angles P-C4'-P energy: -71.330 tors. eta vs tors. theta energy: -119.372 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2288.243859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.243859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.243826 (E_RNA) where: Base-Base interactions energy: -1567.660 where: short stacking energy: -648.006 Base-Backbone interact. energy: -1.946 local terms energy: -719.637388 where: bonds (distance) C4'-P energy: -124.459 bonds (distance) P-C4' energy: -130.625 flat angles C4'-P-C4' energy: -149.709 flat angles P-C4'-P energy: -100.638 tors. eta vs tors. theta energy: -214.207 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2210.209747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.209747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.321786 (E_RNA) where: Base-Base interactions energy: -1530.710 where: short stacking energy: -651.393 Base-Backbone interact. energy: -2.051 local terms energy: -680.560423 where: bonds (distance) C4'-P energy: -127.460 bonds (distance) P-C4' energy: -127.679 flat angles C4'-P-C4' energy: -133.416 flat angles P-C4'-P energy: -97.763 tors. eta vs tors. theta energy: -194.243 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: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2149.576616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.576616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.782826 (E_RNA) where: Base-Base interactions energy: -1481.558 where: short stacking energy: -611.286 Base-Backbone interact. energy: -0.908 local terms energy: -670.317168 where: bonds (distance) C4'-P energy: -114.106 bonds (distance) P-C4' energy: -125.562 flat angles C4'-P-C4' energy: -143.861 flat angles P-C4'-P energy: -95.659 tors. eta vs tors. theta energy: -191.128 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2066.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.459998 (E_RNA) where: Base-Base interactions energy: -1402.249 where: short stacking energy: -586.370 Base-Backbone interact. energy: -1.222 local terms energy: -665.989473 where: bonds (distance) C4'-P energy: -108.223 bonds (distance) P-C4' energy: -125.031 flat angles C4'-P-C4' energy: -143.282 flat angles P-C4'-P energy: -93.013 tors. eta vs tors. theta energy: -196.442 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1904.867084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.867084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.032443 (E_RNA) where: Base-Base interactions energy: -1335.392 where: short stacking energy: -536.882 Base-Backbone interact. energy: -2.776 local terms energy: -569.864774 where: bonds (distance) C4'-P energy: -106.503 bonds (distance) P-C4' energy: -96.119 flat angles C4'-P-C4' energy: -120.331 flat angles P-C4'-P energy: -74.534 tors. eta vs tors. theta energy: -172.378 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: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1870.378598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.378598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.916743 (E_RNA) where: Base-Base interactions energy: -1276.455 where: short stacking energy: -536.688 Base-Backbone interact. energy: 0.415 local terms energy: -596.876964 where: bonds (distance) C4'-P energy: -98.840 bonds (distance) P-C4' energy: -106.231 flat angles C4'-P-C4' energy: -133.468 flat angles P-C4'-P energy: -93.656 tors. eta vs tors. theta energy: -164.682 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: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1774.033123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.033123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.212390 (E_RNA) where: Base-Base interactions energy: -1203.300 where: short stacking energy: -499.820 Base-Backbone interact. energy: 1.063 local terms energy: -574.976087 where: bonds (distance) C4'-P energy: -104.177 bonds (distance) P-C4' energy: -101.599 flat angles C4'-P-C4' energy: -117.512 flat angles P-C4'-P energy: -88.796 tors. eta vs tors. theta energy: -162.892 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: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1660.838655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.838655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.941091 (E_RNA) where: Base-Base interactions energy: -1147.645 where: short stacking energy: -457.989 Base-Backbone interact. energy: -1.155 local terms energy: -514.141291 where: bonds (distance) C4'-P energy: -98.817 bonds (distance) P-C4' energy: -97.803 flat angles C4'-P-C4' energy: -102.453 flat angles P-C4'-P energy: -78.866 tors. eta vs tors. theta energy: -136.203 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: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1591.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.959050 (E_RNA) where: Base-Base interactions energy: -1102.347 where: short stacking energy: -449.277 Base-Backbone interact. energy: -1.783 local terms energy: -497.828735 where: bonds (distance) C4'-P energy: -85.592 bonds (distance) P-C4' energy: -97.114 flat angles C4'-P-C4' energy: -109.686 flat angles P-C4'-P energy: -72.907 tors. eta vs tors. theta energy: -132.530 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1526.643576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.643576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.784712 (E_RNA) where: Base-Base interactions energy: -1053.748 where: short stacking energy: -426.263 Base-Backbone interact. energy: -0.916 local terms energy: -476.120430 where: bonds (distance) C4'-P energy: -77.837 bonds (distance) P-C4' energy: -108.685 flat angles C4'-P-C4' energy: -104.259 flat angles P-C4'-P energy: -60.172 tors. eta vs tors. theta energy: -125.167 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2280.471328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.471328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.957673 (E_RNA) where: Base-Base interactions energy: -1576.549 where: short stacking energy: -652.976 Base-Backbone interact. energy: -4.110 local terms energy: -702.297954 where: bonds (distance) C4'-P energy: -113.310 bonds (distance) P-C4' energy: -128.092 flat angles C4'-P-C4' energy: -146.430 flat angles P-C4'-P energy: -108.175 tors. eta vs tors. theta energy: -206.291 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: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2196.083905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.083905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.356900 (E_RNA) where: Base-Base interactions energy: -1525.853 where: short stacking energy: -651.343 Base-Backbone interact. energy: -2.584 local terms energy: -669.919514 where: bonds (distance) C4'-P energy: -120.801 bonds (distance) P-C4' energy: -119.962 flat angles C4'-P-C4' energy: -134.010 flat angles P-C4'-P energy: -85.409 tors. eta vs tors. theta energy: -209.736 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: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2167.687451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.687451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.570808 (E_RNA) where: Base-Base interactions energy: -1491.699 where: short stacking energy: -622.661 Base-Backbone interact. energy: -1.973 local terms energy: -677.898643 where: bonds (distance) C4'-P energy: -119.990 bonds (distance) P-C4' energy: -123.976 flat angles C4'-P-C4' energy: -144.124 flat angles P-C4'-P energy: -92.786 tors. eta vs tors. theta energy: -197.023 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: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2056.434663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.434663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.188550 (E_RNA) where: Base-Base interactions energy: -1409.737 where: short stacking energy: -605.552 Base-Backbone interact. energy: 0.677 local terms energy: -650.129066 where: bonds (distance) C4'-P energy: -122.180 bonds (distance) P-C4' energy: -118.204 flat angles C4'-P-C4' energy: -131.423 flat angles P-C4'-P energy: -89.461 tors. eta vs tors. theta energy: -188.861 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1929.675213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.675213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.494806 (E_RNA) where: Base-Base interactions energy: -1343.868 where: short stacking energy: -557.490 Base-Backbone interact. energy: -2.628 local terms energy: -585.998253 where: bonds (distance) C4'-P energy: -111.408 bonds (distance) P-C4' energy: -98.110 flat angles C4'-P-C4' energy: -128.565 flat angles P-C4'-P energy: -81.351 tors. eta vs tors. theta energy: -166.565 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1886.600629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.600629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.139630 (E_RNA) where: Base-Base interactions energy: -1313.952 where: short stacking energy: -547.274 Base-Backbone interact. energy: -1.828 local terms energy: -573.359382 where: bonds (distance) C4'-P energy: -101.296 bonds (distance) P-C4' energy: -93.301 flat angles C4'-P-C4' energy: -130.814 flat angles P-C4'-P energy: -76.219 tors. eta vs tors. theta energy: -171.730 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1807.986211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.986211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.778481 (E_RNA) where: Base-Base interactions energy: -1240.990 where: short stacking energy: -519.661 Base-Backbone interact. energy: -2.688 local terms energy: -567.100350 where: bonds (distance) C4'-P energy: -82.292 bonds (distance) P-C4' energy: -111.597 flat angles C4'-P-C4' energy: -129.020 flat angles P-C4'-P energy: -75.525 tors. eta vs tors. theta energy: -168.666 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1621.033236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.033236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.959313 (E_RNA) where: Base-Base interactions energy: -1100.345 where: short stacking energy: -467.035 Base-Backbone interact. energy: -2.963 local terms energy: -520.651270 where: bonds (distance) C4'-P energy: -95.940 bonds (distance) P-C4' energy: -96.408 flat angles C4'-P-C4' energy: -110.629 flat angles P-C4'-P energy: -77.606 tors. eta vs tors. theta energy: -140.068 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1552.776824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.776824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.759347 (E_RNA) where: Base-Base interactions energy: -1062.829 where: short stacking energy: -446.906 Base-Backbone interact. energy: -1.661 local terms energy: -497.269272 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -97.842 flat angles C4'-P-C4' energy: -115.007 flat angles P-C4'-P energy: -77.117 tors. eta vs tors. theta energy: -130.015 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: 389 Temperature: 1.350000 Total energy: -1470.129927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.129927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.608627 (E_RNA) where: Base-Base interactions energy: -993.007 where: short stacking energy: -419.615 Base-Backbone interact. energy: -2.610 local terms energy: -483.990876 where: bonds (distance) C4'-P energy: -89.965 bonds (distance) P-C4' energy: -105.343 flat angles C4'-P-C4' energy: -111.109 flat angles P-C4'-P energy: -64.450 tors. eta vs tors. theta energy: -113.124 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2281.332139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.332139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.186029 (E_RNA) where: Base-Base interactions energy: -1571.833 where: short stacking energy: -657.317 Base-Backbone interact. energy: 4.852 local terms energy: -718.205035 where: bonds (distance) C4'-P energy: -124.165 bonds (distance) P-C4' energy: -130.996 flat angles C4'-P-C4' energy: -143.471 flat angles P-C4'-P energy: -105.653 tors. eta vs tors. theta energy: -213.921 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2184.597902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.597902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.264993 (E_RNA) where: Base-Base interactions energy: -1518.517 where: short stacking energy: -636.446 Base-Backbone interact. energy: -2.563 local terms energy: -666.185692 where: bonds (distance) C4'-P energy: -119.664 bonds (distance) P-C4' energy: -115.191 flat angles C4'-P-C4' energy: -137.703 flat angles P-C4'-P energy: -95.685 tors. eta vs tors. theta energy: -197.943 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2154.938475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.938475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.319434 (E_RNA) where: Base-Base interactions energy: -1481.375 where: short stacking energy: -629.330 Base-Backbone interact. energy: -0.779 local terms energy: -676.165858 where: bonds (distance) C4'-P energy: -109.798 bonds (distance) P-C4' energy: -123.782 flat angles C4'-P-C4' energy: -129.248 flat angles P-C4'-P energy: -104.032 tors. eta vs tors. theta energy: -209.306 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2064.281445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.281445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.877564 (E_RNA) where: Base-Base interactions energy: -1411.814 where: short stacking energy: -587.716 Base-Backbone interact. energy: -1.144 local terms energy: -653.919218 where: bonds (distance) C4'-P energy: -126.025 bonds (distance) P-C4' energy: -110.152 flat angles C4'-P-C4' energy: -134.311 flat angles P-C4'-P energy: -87.009 tors. eta vs tors. theta energy: -196.422 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1948.845088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.845088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.438326 (E_RNA) where: Base-Base interactions energy: -1344.714 where: short stacking energy: -541.482 Base-Backbone interact. energy: -2.390 local terms energy: -604.334281 where: bonds (distance) C4'-P energy: -100.414 bonds (distance) P-C4' energy: -115.498 flat angles C4'-P-C4' energy: -126.040 flat angles P-C4'-P energy: -89.044 tors. eta vs tors. theta energy: -173.337 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1838.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.520640 (E_RNA) where: Base-Base interactions energy: -1248.365 where: short stacking energy: -520.508 Base-Backbone interact. energy: -2.533 local terms energy: -590.622666 where: bonds (distance) C4'-P energy: -106.532 bonds (distance) P-C4' energy: -104.493 flat angles C4'-P-C4' energy: -130.817 flat angles P-C4'-P energy: -80.468 tors. eta vs tors. theta energy: -168.313 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: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1774.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.352283 (E_RNA) where: Base-Base interactions energy: -1206.594 where: short stacking energy: -493.624 Base-Backbone interact. energy: -2.605 local terms energy: -567.153103 where: bonds (distance) C4'-P energy: -93.022 bonds (distance) P-C4' energy: -114.849 flat angles C4'-P-C4' energy: -124.187 flat angles P-C4'-P energy: -87.090 tors. eta vs tors. theta energy: -148.005 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1670.971531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.971531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.147829 (E_RNA) where: Base-Base interactions energy: -1159.702 where: short stacking energy: -465.277 Base-Backbone interact. energy: 0.245 local terms energy: -514.690964 where: bonds (distance) C4'-P energy: -87.295 bonds (distance) P-C4' energy: -98.590 flat angles C4'-P-C4' energy: -108.231 flat angles P-C4'-P energy: -80.797 tors. eta vs tors. theta energy: -139.778 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1645.218426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.218426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.927648 (E_RNA) where: Base-Base interactions energy: -1091.039 where: short stacking energy: -461.881 Base-Backbone interact. energy: -0.684 local terms energy: -564.204600 where: bonds (distance) C4'-P energy: -101.923 bonds (distance) P-C4' energy: -113.449 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -87.517 tors. eta vs tors. theta energy: -138.507 Dist. restrs. and SS energy: 10.709 (S_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: 390 Temperature: 1.350000 Total energy: -1469.634531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.634531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.714631 (E_RNA) where: Base-Base interactions energy: -1020.443 where: short stacking energy: -407.721 Base-Backbone interact. energy: -1.446 local terms energy: -451.825431 where: bonds (distance) C4'-P energy: -71.175 bonds (distance) P-C4' energy: -98.719 flat angles C4'-P-C4' energy: -114.074 flat angles P-C4'-P energy: -62.904 tors. eta vs tors. theta energy: -104.953 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2269.153917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.153917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.000964 (E_RNA) where: Base-Base interactions energy: -1551.753 where: short stacking energy: -641.976 Base-Backbone interact. energy: -0.714 local terms energy: -718.533773 where: bonds (distance) C4'-P energy: -126.848 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -149.327 flat angles P-C4'-P energy: -94.956 tors. eta vs tors. theta energy: -208.382 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2176.480097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.480097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.378464 (E_RNA) where: Base-Base interactions energy: -1512.987 where: short stacking energy: -639.499 Base-Backbone interact. energy: -1.397 local terms energy: -663.994492 where: bonds (distance) C4'-P energy: -116.743 bonds (distance) P-C4' energy: -115.732 flat angles C4'-P-C4' energy: -141.743 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -203.492 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2139.827924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.827924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.410097 (E_RNA) where: Base-Base interactions energy: -1498.003 where: short stacking energy: -610.741 Base-Backbone interact. energy: 0.706 local terms energy: -646.113791 where: bonds (distance) C4'-P energy: -114.813 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -126.267 flat angles P-C4'-P energy: -94.183 tors. eta vs tors. theta energy: -194.326 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2027.327694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.327694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.863403 (E_RNA) where: Base-Base interactions energy: -1393.547 where: short stacking energy: -601.744 Base-Backbone interact. energy: -1.441 local terms energy: -635.874900 where: bonds (distance) C4'-P energy: -117.746 bonds (distance) P-C4' energy: -109.501 flat angles C4'-P-C4' energy: -128.763 flat angles P-C4'-P energy: -94.260 tors. eta vs tors. theta energy: -185.605 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1921.360293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.360293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.893496 (E_RNA) where: Base-Base interactions energy: -1314.135 where: short stacking energy: -546.839 Base-Backbone interact. energy: 0.622 local terms energy: -611.380575 where: bonds (distance) C4'-P energy: -103.096 bonds (distance) P-C4' energy: -116.746 flat angles C4'-P-C4' energy: -129.526 flat angles P-C4'-P energy: -85.748 tors. eta vs tors. theta energy: -176.265 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1834.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.633441 (E_RNA) where: Base-Base interactions energy: -1236.275 where: short stacking energy: -521.808 Base-Backbone interact. energy: -0.607 local terms energy: -600.751673 where: bonds (distance) C4'-P energy: -103.812 bonds (distance) P-C4' energy: -114.134 flat angles C4'-P-C4' energy: -134.952 flat angles P-C4'-P energy: -88.918 tors. eta vs tors. theta energy: -158.936 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1752.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.902453 (E_RNA) where: Base-Base interactions energy: -1190.078 where: short stacking energy: -512.400 Base-Backbone interact. energy: -3.005 local terms energy: -563.819295 where: bonds (distance) C4'-P energy: -99.866 bonds (distance) P-C4' energy: -92.466 flat angles C4'-P-C4' energy: -127.682 flat angles P-C4'-P energy: -92.415 tors. eta vs tors. theta energy: -151.390 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1677.961304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.961304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.106628 (E_RNA) where: Base-Base interactions energy: -1167.076 where: short stacking energy: -473.865 Base-Backbone interact. energy: 1.388 local terms energy: -515.418806 where: bonds (distance) C4'-P energy: -100.654 bonds (distance) P-C4' energy: -85.188 flat angles C4'-P-C4' energy: -105.335 flat angles P-C4'-P energy: -82.254 tors. eta vs tors. theta energy: -141.988 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: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1634.400823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.400823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.917184 (E_RNA) where: Base-Base interactions energy: -1100.756 where: short stacking energy: -448.301 Base-Backbone interact. energy: 0.737 local terms energy: -540.897988 where: bonds (distance) C4'-P energy: -109.823 bonds (distance) P-C4' energy: -105.515 flat angles C4'-P-C4' energy: -114.797 flat angles P-C4'-P energy: -61.335 tors. eta vs tors. theta energy: -149.426 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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1444.168732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.168732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.135547 (E_RNA) where: Base-Base interactions energy: -991.926 where: short stacking energy: -397.293 Base-Backbone interact. energy: -0.738 local terms energy: -457.470801 where: bonds (distance) C4'-P energy: -71.936 bonds (distance) P-C4' energy: -103.314 flat angles C4'-P-C4' energy: -111.221 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -104.357 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2282.050747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.050747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.449840 (E_RNA) where: Base-Base interactions energy: -1564.082 where: short stacking energy: -654.910 Base-Backbone interact. energy: -0.926 local terms energy: -719.441148 where: bonds (distance) C4'-P energy: -121.336 bonds (distance) P-C4' energy: -126.363 flat angles C4'-P-C4' energy: -150.905 flat angles P-C4'-P energy: -98.328 tors. eta vs tors. theta energy: -222.509 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2180.611865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.611865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.954690 (E_RNA) where: Base-Base interactions energy: -1496.528 where: short stacking energy: -659.027 Base-Backbone interact. energy: -2.433 local terms energy: -683.994468 where: bonds (distance) C4'-P energy: -120.949 bonds (distance) P-C4' energy: -122.147 flat angles C4'-P-C4' energy: -134.797 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -214.226 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2123.653380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.653380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.421440 (E_RNA) where: Base-Base interactions energy: -1483.260 where: short stacking energy: -592.600 Base-Backbone interact. energy: -2.319 local terms energy: -640.842500 where: bonds (distance) C4'-P energy: -110.176 bonds (distance) P-C4' energy: -112.193 flat angles C4'-P-C4' energy: -134.982 flat angles P-C4'-P energy: -94.356 tors. eta vs tors. theta energy: -189.136 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: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2044.886343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.886343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.448846 (E_RNA) where: Base-Base interactions energy: -1418.651 where: short stacking energy: -600.595 Base-Backbone interact. energy: 0.231 local terms energy: -628.029054 where: bonds (distance) C4'-P energy: -119.501 bonds (distance) P-C4' energy: -124.026 flat angles C4'-P-C4' energy: -123.466 flat angles P-C4'-P energy: -72.375 tors. eta vs tors. theta energy: -188.662 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1890.062345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.062345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.920507 (E_RNA) where: Base-Base interactions energy: -1288.593 where: short stacking energy: -541.030 Base-Backbone interact. energy: -1.121 local terms energy: -604.207134 where: bonds (distance) C4'-P energy: -107.848 bonds (distance) P-C4' energy: -118.763 flat angles C4'-P-C4' energy: -129.423 flat angles P-C4'-P energy: -81.596 tors. eta vs tors. theta energy: -166.578 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1803.032031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.032031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.762924 (E_RNA) where: Base-Base interactions energy: -1242.134 where: short stacking energy: -509.132 Base-Backbone interact. energy: 1.915 local terms energy: -566.544035 where: bonds (distance) C4'-P energy: -93.864 bonds (distance) P-C4' energy: -109.937 flat angles C4'-P-C4' energy: -127.722 flat angles P-C4'-P energy: -85.066 tors. eta vs tors. theta energy: -149.955 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1730.098245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.098245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.782495 (E_RNA) where: Base-Base interactions energy: -1200.309 where: short stacking energy: -504.863 Base-Backbone interact. energy: -1.690 local terms energy: -529.783799 where: bonds (distance) C4'-P energy: -95.483 bonds (distance) P-C4' energy: -101.934 flat angles C4'-P-C4' energy: -114.889 flat angles P-C4'-P energy: -70.774 tors. eta vs tors. theta energy: -146.704 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1698.122343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.122343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.381919 (E_RNA) where: Base-Base interactions energy: -1183.789 where: short stacking energy: -481.824 Base-Backbone interact. energy: -0.588 local terms energy: -516.004142 where: bonds (distance) C4'-P energy: -93.967 bonds (distance) P-C4' energy: -94.505 flat angles C4'-P-C4' energy: -111.508 flat angles P-C4'-P energy: -78.987 tors. eta vs tors. theta energy: -137.037 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: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1591.911488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.911488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.970949 (E_RNA) where: Base-Base interactions energy: -1121.543 where: short stacking energy: -437.560 Base-Backbone interact. energy: -2.245 local terms energy: -475.182666 where: bonds (distance) C4'-P energy: -84.539 bonds (distance) P-C4' energy: -86.645 flat angles C4'-P-C4' energy: -101.944 flat angles P-C4'-P energy: -78.277 tors. eta vs tors. theta energy: -123.777 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1532.627867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.627867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.172943 (E_RNA) where: Base-Base interactions energy: -1031.310 where: short stacking energy: -435.528 Base-Backbone interact. energy: 2.313 local terms energy: -514.175515 where: bonds (distance) C4'-P energy: -94.053 bonds (distance) P-C4' energy: -110.102 flat angles C4'-P-C4' energy: -106.143 flat angles P-C4'-P energy: -72.293 tors. eta vs tors. theta energy: -131.585 Dist. restrs. and SS energy: 10.545 (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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2266.316938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.316938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.946743 (E_RNA) where: Base-Base interactions energy: -1573.622 where: short stacking energy: -641.464 Base-Backbone interact. energy: -2.657 local terms energy: -691.667693 where: bonds (distance) C4'-P energy: -116.787 bonds (distance) P-C4' energy: -117.694 flat angles C4'-P-C4' energy: -147.161 flat angles P-C4'-P energy: -100.659 tors. eta vs tors. theta energy: -209.367 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2189.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.411437 (E_RNA) where: Base-Base interactions energy: -1518.838 where: short stacking energy: -661.659 Base-Backbone interact. energy: -0.564 local terms energy: -674.009598 where: bonds (distance) C4'-P energy: -112.838 bonds (distance) P-C4' energy: -107.446 flat angles C4'-P-C4' energy: -148.395 flat angles P-C4'-P energy: -91.074 tors. eta vs tors. theta energy: -214.258 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2120.527547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.527547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.665114 (E_RNA) where: Base-Base interactions energy: -1466.729 where: short stacking energy: -631.722 Base-Backbone interact. energy: 0.761 local terms energy: -656.697569 where: bonds (distance) C4'-P energy: -107.490 bonds (distance) P-C4' energy: -111.066 flat angles C4'-P-C4' energy: -145.284 flat angles P-C4'-P energy: -91.647 tors. eta vs tors. theta energy: -201.210 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1996.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.605985 (E_RNA) where: Base-Base interactions energy: -1391.555 where: short stacking energy: -590.912 Base-Backbone interact. energy: 0.432 local terms energy: -606.482584 where: bonds (distance) C4'-P energy: -96.956 bonds (distance) P-C4' energy: -110.520 flat angles C4'-P-C4' energy: -130.812 flat angles P-C4'-P energy: -85.166 tors. eta vs tors. theta energy: -183.029 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1884.200059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.200059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.321812 (E_RNA) where: Base-Base interactions energy: -1292.754 where: short stacking energy: -566.875 Base-Backbone interact. energy: -1.806 local terms energy: -591.762156 where: bonds (distance) C4'-P energy: -109.903 bonds (distance) P-C4' energy: -118.845 flat angles C4'-P-C4' energy: -113.450 flat angles P-C4'-P energy: -75.359 tors. eta vs tors. theta energy: -174.205 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1829.533900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.533900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.526603 (E_RNA) where: Base-Base interactions energy: -1233.918 where: short stacking energy: -526.667 Base-Backbone interact. energy: -2.998 local terms energy: -594.610861 where: bonds (distance) C4'-P energy: -98.772 bonds (distance) P-C4' energy: -100.584 flat angles C4'-P-C4' energy: -127.304 flat angles P-C4'-P energy: -88.336 tors. eta vs tors. theta energy: -179.615 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1760.965818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.965818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.369258 (E_RNA) where: Base-Base interactions energy: -1213.426 where: short stacking energy: -504.648 Base-Backbone interact. energy: -2.085 local terms energy: -547.858491 where: bonds (distance) C4'-P energy: -101.129 bonds (distance) P-C4' energy: -106.605 flat angles C4'-P-C4' energy: -112.014 flat angles P-C4'-P energy: -82.735 tors. eta vs tors. theta energy: -145.376 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1652.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.738101 (E_RNA) where: Base-Base interactions energy: -1126.745 where: short stacking energy: -463.251 Base-Backbone interact. energy: -1.110 local terms energy: -527.883576 where: bonds (distance) C4'-P energy: -115.025 bonds (distance) P-C4' energy: -89.154 flat angles C4'-P-C4' energy: -130.138 flat angles P-C4'-P energy: -66.214 tors. eta vs tors. theta energy: -127.354 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: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1638.101131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.455771 (E_RNA) where: Base-Base interactions energy: -1134.347 where: short stacking energy: -444.538 Base-Backbone interact. energy: -2.507 local terms energy: -504.602150 where: bonds (distance) C4'-P energy: -100.491 bonds (distance) P-C4' energy: -84.090 flat angles C4'-P-C4' energy: -103.635 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -139.980 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1548.030828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.030828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.299996 (E_RNA) where: Base-Base interactions energy: -1088.871 where: short stacking energy: -457.431 Base-Backbone interact. energy: 0.256 local terms energy: -465.685869 where: bonds (distance) C4'-P energy: -85.181 bonds (distance) P-C4' energy: -85.564 flat angles C4'-P-C4' energy: -97.150 flat angles P-C4'-P energy: -67.770 tors. eta vs tors. theta energy: -130.021 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2263.311897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.311897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.411651 (E_RNA) where: Base-Base interactions energy: -1578.206 where: short stacking energy: -659.459 Base-Backbone interact. energy: -0.436 local terms energy: -687.769524 where: bonds (distance) C4'-P energy: -119.953 bonds (distance) P-C4' energy: -119.210 flat angles C4'-P-C4' energy: -149.898 flat angles P-C4'-P energy: -93.280 tors. eta vs tors. theta energy: -205.428 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2214.621016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.621016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.703920 (E_RNA) where: Base-Base interactions energy: -1527.077 where: short stacking energy: -635.670 Base-Backbone interact. energy: -0.175 local terms energy: -690.452105 where: bonds (distance) C4'-P energy: -117.713 bonds (distance) P-C4' energy: -127.527 flat angles C4'-P-C4' energy: -149.134 flat angles P-C4'-P energy: -91.738 tors. eta vs tors. theta energy: -204.340 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2165.678533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.678533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.237971 (E_RNA) where: Base-Base interactions energy: -1540.231 where: short stacking energy: -635.587 Base-Backbone interact. energy: 0.339 local terms energy: -627.345765 where: bonds (distance) C4'-P energy: -93.835 bonds (distance) P-C4' energy: -104.482 flat angles C4'-P-C4' energy: -141.690 flat angles P-C4'-P energy: -89.879 tors. eta vs tors. theta energy: -197.460 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: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2029.833605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.833605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.391934 (E_RNA) where: Base-Base interactions energy: -1410.522 where: short stacking energy: -603.280 Base-Backbone interact. energy: -2.497 local terms energy: -620.372788 where: bonds (distance) C4'-P energy: -106.405 bonds (distance) P-C4' energy: -98.905 flat angles C4'-P-C4' energy: -127.823 flat angles P-C4'-P energy: -94.567 tors. eta vs tors. theta energy: -192.673 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1901.047397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.047397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.136872 (E_RNA) where: Base-Base interactions energy: -1318.085 where: short stacking energy: -554.605 Base-Backbone interact. energy: -3.152 local terms energy: -582.899818 where: bonds (distance) C4'-P energy: -113.484 bonds (distance) P-C4' energy: -99.318 flat angles C4'-P-C4' energy: -119.157 flat angles P-C4'-P energy: -83.822 tors. eta vs tors. theta energy: -167.120 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1800.746374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.746374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.644410 (E_RNA) where: Base-Base interactions energy: -1240.912 where: short stacking energy: -501.198 Base-Backbone interact. energy: -1.302 local terms energy: -561.430302 where: bonds (distance) C4'-P energy: -93.124 bonds (distance) P-C4' energy: -113.737 flat angles C4'-P-C4' energy: -104.834 flat angles P-C4'-P energy: -87.571 tors. eta vs tors. theta energy: -162.164 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1794.150906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.150906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.037432 (E_RNA) where: Base-Base interactions energy: -1220.186 where: short stacking energy: -510.906 Base-Backbone interact. energy: 0.862 local terms energy: -579.713514 where: bonds (distance) C4'-P energy: -102.280 bonds (distance) P-C4' energy: -103.177 flat angles C4'-P-C4' energy: -127.505 flat angles P-C4'-P energy: -85.797 tors. eta vs tors. theta energy: -160.955 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1660.732028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.732028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.646619 (E_RNA) where: Base-Base interactions energy: -1148.940 where: short stacking energy: -473.174 Base-Backbone interact. energy: -1.252 local terms energy: -513.454548 where: bonds (distance) C4'-P energy: -98.220 bonds (distance) P-C4' energy: -91.318 flat angles C4'-P-C4' energy: -125.943 flat angles P-C4'-P energy: -63.658 tors. eta vs tors. theta energy: -134.316 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1609.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.247282 (E_RNA) where: Base-Base interactions energy: -1109.791 where: short stacking energy: -459.750 Base-Backbone interact. energy: 3.810 local terms energy: -505.266338 where: bonds (distance) C4'-P energy: -87.891 bonds (distance) P-C4' energy: -104.192 flat angles C4'-P-C4' energy: -100.861 flat angles P-C4'-P energy: -73.223 tors. eta vs tors. theta energy: -139.099 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1513.202018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.202018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.431431 (E_RNA) where: Base-Base interactions energy: -1030.466 where: short stacking energy: -424.039 Base-Backbone interact. energy: -0.394 local terms energy: -484.571354 where: bonds (distance) C4'-P energy: -88.658 bonds (distance) P-C4' energy: -90.990 flat angles C4'-P-C4' energy: -121.084 flat angles P-C4'-P energy: -57.110 tors. eta vs tors. theta energy: -126.729 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2257.651053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.651053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.199877 (E_RNA) where: Base-Base interactions energy: -1554.259 where: short stacking energy: -653.473 Base-Backbone interact. energy: -4.765 local terms energy: -702.176513 where: bonds (distance) C4'-P energy: -117.538 bonds (distance) P-C4' energy: -130.882 flat angles C4'-P-C4' energy: -140.700 flat angles P-C4'-P energy: -99.007 tors. eta vs tors. theta energy: -214.048 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: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2189.938617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.938617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.647951 (E_RNA) where: Base-Base interactions energy: -1507.485 where: short stacking energy: -635.612 Base-Backbone interact. energy: -0.884 local terms energy: -683.278885 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -122.509 flat angles C4'-P-C4' energy: -144.810 flat angles P-C4'-P energy: -88.226 tors. eta vs tors. theta energy: -208.395 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2153.231916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.231916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.030066 (E_RNA) where: Base-Base interactions energy: -1477.853 where: short stacking energy: -610.005 Base-Backbone interact. energy: 1.170 local terms energy: -679.346400 where: bonds (distance) C4'-P energy: -124.248 bonds (distance) P-C4' energy: -127.606 flat angles C4'-P-C4' energy: -136.095 flat angles P-C4'-P energy: -87.123 tors. eta vs tors. theta energy: -204.274 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: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2012.828352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.828352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.765077 (E_RNA) where: Base-Base interactions energy: -1384.133 where: short stacking energy: -595.538 Base-Backbone interact. energy: -1.105 local terms energy: -629.527529 where: bonds (distance) C4'-P energy: -110.495 bonds (distance) P-C4' energy: -102.074 flat angles C4'-P-C4' energy: -138.456 flat angles P-C4'-P energy: -87.304 tors. eta vs tors. theta energy: -191.199 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1948.208359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.208359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.130435 (E_RNA) where: Base-Base interactions energy: -1329.637 where: short stacking energy: -553.967 Base-Backbone interact. energy: -1.349 local terms energy: -620.144275 where: bonds (distance) C4'-P energy: -121.224 bonds (distance) P-C4' energy: -106.532 flat angles C4'-P-C4' energy: -139.117 flat angles P-C4'-P energy: -70.078 tors. eta vs tors. theta energy: -183.193 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1831.596033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.596033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.296562 (E_RNA) where: Base-Base interactions energy: -1265.312 where: short stacking energy: -537.929 Base-Backbone interact. energy: -1.644 local terms energy: -567.340863 where: bonds (distance) C4'-P energy: -104.486 bonds (distance) P-C4' energy: -103.380 flat angles C4'-P-C4' energy: -129.986 flat angles P-C4'-P energy: -59.798 tors. eta vs tors. theta energy: -169.690 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1823.454758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.454758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.689527 (E_RNA) where: Base-Base interactions energy: -1252.680 where: short stacking energy: -511.203 Base-Backbone interact. energy: -5.004 local terms energy: -572.005175 where: bonds (distance) C4'-P energy: -96.576 bonds (distance) P-C4' energy: -105.570 flat angles C4'-P-C4' energy: -135.542 flat angles P-C4'-P energy: -84.246 tors. eta vs tors. theta energy: -150.071 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1783.409770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.409770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.955367 (E_RNA) where: Base-Base interactions energy: -1221.717 where: short stacking energy: -490.734 Base-Backbone interact. energy: 0.495 local terms energy: -564.733870 where: bonds (distance) C4'-P energy: -98.944 bonds (distance) P-C4' energy: -108.266 flat angles C4'-P-C4' energy: -115.082 flat angles P-C4'-P energy: -77.158 tors. eta vs tors. theta energy: -165.284 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1643.511986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.511986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.702272 (E_RNA) where: Base-Base interactions energy: -1144.536 where: short stacking energy: -455.362 Base-Backbone interact. energy: -0.800 local terms energy: -501.366172 where: bonds (distance) C4'-P energy: -79.207 bonds (distance) P-C4' energy: -102.846 flat angles C4'-P-C4' energy: -115.260 flat angles P-C4'-P energy: -62.054 tors. eta vs tors. theta energy: -141.999 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1499.510979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.510979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.543081 (E_RNA) where: Base-Base interactions energy: -1047.241 where: short stacking energy: -440.016 Base-Backbone interact. energy: 1.295 local terms energy: -460.597500 where: bonds (distance) C4'-P energy: -89.910 bonds (distance) P-C4' energy: -70.775 flat angles C4'-P-C4' energy: -106.205 flat angles P-C4'-P energy: -60.286 tors. eta vs tors. theta energy: -133.421 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2264.518501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.518501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.103048 (E_RNA) where: Base-Base interactions energy: -1551.524 where: short stacking energy: -648.473 Base-Backbone interact. energy: -0.202 local terms energy: -714.376461 where: bonds (distance) C4'-P energy: -130.385 bonds (distance) P-C4' energy: -132.786 flat angles C4'-P-C4' energy: -136.614 flat angles P-C4'-P energy: -102.393 tors. eta vs tors. theta energy: -212.198 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2182.397334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.397334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.668586 (E_RNA) where: Base-Base interactions energy: -1501.122 where: short stacking energy: -637.898 Base-Backbone interact. energy: -1.365 local terms energy: -683.181168 where: bonds (distance) C4'-P energy: -120.209 bonds (distance) P-C4' energy: -117.708 flat angles C4'-P-C4' energy: -149.150 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -206.461 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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2142.096394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.096394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.578999 (E_RNA) where: Base-Base interactions energy: -1439.676 where: short stacking energy: -602.002 Base-Backbone interact. energy: -3.473 local terms energy: -702.429246 where: bonds (distance) C4'-P energy: -122.331 bonds (distance) P-C4' energy: -142.493 flat angles C4'-P-C4' energy: -143.598 flat angles P-C4'-P energy: -91.835 tors. eta vs tors. theta energy: -202.172 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1969.289450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.289450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.360806 (E_RNA) where: Base-Base interactions energy: -1344.381 where: short stacking energy: -563.537 Base-Backbone interact. energy: -2.054 local terms energy: -625.926247 where: bonds (distance) C4'-P energy: -116.679 bonds (distance) P-C4' energy: -102.652 flat angles C4'-P-C4' energy: -134.280 flat angles P-C4'-P energy: -86.174 tors. eta vs tors. theta energy: -186.142 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1938.014813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.469529 (E_RNA) where: Base-Base interactions energy: -1337.518 where: short stacking energy: -554.721 Base-Backbone interact. energy: -1.617 local terms energy: -604.334383 where: bonds (distance) C4'-P energy: -101.140 bonds (distance) P-C4' energy: -105.471 flat angles C4'-P-C4' energy: -140.721 flat angles P-C4'-P energy: -80.252 tors. eta vs tors. theta energy: -176.751 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1862.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.389520 (E_RNA) where: Base-Base interactions energy: -1283.009 where: short stacking energy: -520.865 Base-Backbone interact. energy: -0.251 local terms energy: -582.129705 where: bonds (distance) C4'-P energy: -102.693 bonds (distance) P-C4' energy: -97.148 flat angles C4'-P-C4' energy: -134.409 flat angles P-C4'-P energy: -79.341 tors. eta vs tors. theta energy: -168.539 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1795.363299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.363299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.591777 (E_RNA) where: Base-Base interactions energy: -1277.186 where: short stacking energy: -520.933 Base-Backbone interact. energy: -1.553 local terms energy: -521.852436 where: bonds (distance) C4'-P energy: -88.451 bonds (distance) P-C4' energy: -80.272 flat angles C4'-P-C4' energy: -129.424 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -160.071 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: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1675.939136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.939136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.128016 (E_RNA) where: Base-Base interactions energy: -1132.081 where: short stacking energy: -482.832 Base-Backbone interact. energy: 2.823 local terms energy: -547.870636 where: bonds (distance) C4'-P energy: -87.759 bonds (distance) P-C4' energy: -127.975 flat angles C4'-P-C4' energy: -111.387 flat angles P-C4'-P energy: -72.378 tors. eta vs tors. theta energy: -148.373 Dist. restrs. and SS energy: 1.189 (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: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1553.303394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.303394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.191918 (E_RNA) where: Base-Base interactions energy: -1079.227 where: short stacking energy: -462.600 Base-Backbone interact. energy: -3.246 local terms energy: -479.719677 where: bonds (distance) C4'-P energy: -82.402 bonds (distance) P-C4' energy: -103.084 flat angles C4'-P-C4' energy: -93.375 flat angles P-C4'-P energy: -72.254 tors. eta vs tors. theta energy: -128.604 Dist. restrs. and SS energy: 8.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1488.440668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.440668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.539965 (E_RNA) where: Base-Base interactions energy: -1041.310 where: short stacking energy: -440.504 Base-Backbone interact. energy: -1.741 local terms energy: -451.489315 where: bonds (distance) C4'-P energy: -77.791 bonds (distance) P-C4' energy: -90.311 flat angles C4'-P-C4' energy: -100.169 flat angles P-C4'-P energy: -65.059 tors. eta vs tors. theta energy: -118.159 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2256.359981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.359981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.875539 (E_RNA) where: Base-Base interactions energy: -1552.541 where: short stacking energy: -657.700 Base-Backbone interact. energy: -1.765 local terms energy: -703.569234 where: bonds (distance) C4'-P energy: -115.223 bonds (distance) P-C4' energy: -130.004 flat angles C4'-P-C4' energy: -151.369 flat angles P-C4'-P energy: -98.133 tors. eta vs tors. theta energy: -208.840 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: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2197.731375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.731375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.029934 (E_RNA) where: Base-Base interactions energy: -1501.591 where: short stacking energy: -642.185 Base-Backbone interact. energy: -1.486 local terms energy: -697.952961 where: bonds (distance) C4'-P energy: -128.868 bonds (distance) P-C4' energy: -120.445 flat angles C4'-P-C4' energy: -150.898 flat angles P-C4'-P energy: -97.041 tors. eta vs tors. theta energy: -200.702 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2147.844602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.844602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.227881 (E_RNA) where: Base-Base interactions energy: -1496.266 where: short stacking energy: -598.455 Base-Backbone interact. energy: -1.480 local terms energy: -652.481636 where: bonds (distance) C4'-P energy: -112.244 bonds (distance) P-C4' energy: -119.665 flat angles C4'-P-C4' energy: -140.393 flat angles P-C4'-P energy: -93.060 tors. eta vs tors. theta energy: -187.119 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: 4, replica: 1 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2013.505974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.505974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.222161 (E_RNA) where: Base-Base interactions energy: -1383.994 where: short stacking energy: -588.928 Base-Backbone interact. energy: 2.256 local terms energy: -634.483203 where: bonds (distance) C4'-P energy: -115.210 bonds (distance) P-C4' energy: -127.225 flat angles C4'-P-C4' energy: -128.682 flat angles P-C4'-P energy: -77.969 tors. eta vs tors. theta energy: -185.397 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: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1913.410594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.410594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.481269 (E_RNA) where: Base-Base interactions energy: -1317.194 where: short stacking energy: -556.377 Base-Backbone interact. energy: 1.174 local terms energy: -599.461835 where: bonds (distance) C4'-P energy: -125.806 bonds (distance) P-C4' energy: -95.354 flat angles C4'-P-C4' energy: -129.786 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -168.019 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1898.921203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.921203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.462050 (E_RNA) where: Base-Base interactions energy: -1298.533 where: short stacking energy: -553.242 Base-Backbone interact. energy: 0.837 local terms energy: -603.765964 where: bonds (distance) C4'-P energy: -115.845 bonds (distance) P-C4' energy: -111.755 flat angles C4'-P-C4' energy: -129.857 flat angles P-C4'-P energy: -81.861 tors. eta vs tors. theta energy: -164.448 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: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1803.366305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.366305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.009840 (E_RNA) where: Base-Base interactions energy: -1235.476 where: short stacking energy: -505.145 Base-Backbone interact. energy: -1.457 local terms energy: -570.077533 where: bonds (distance) C4'-P energy: -113.367 bonds (distance) P-C4' energy: -98.340 flat angles C4'-P-C4' energy: -117.351 flat angles P-C4'-P energy: -76.176 tors. eta vs tors. theta energy: -164.843 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1671.266498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.266498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.626280 (E_RNA) where: Base-Base interactions energy: -1166.401 where: short stacking energy: -478.288 Base-Backbone interact. energy: -1.452 local terms energy: -507.773267 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -114.215 flat angles C4'-P-C4' energy: -116.613 flat angles P-C4'-P energy: -70.802 tors. eta vs tors. theta energy: -133.521 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: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1583.185652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.185652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.145345 (E_RNA) where: Base-Base interactions energy: -1105.132 where: short stacking energy: -441.295 Base-Backbone interact. energy: -3.305 local terms energy: -477.708637 where: bonds (distance) C4'-P energy: -88.351 bonds (distance) P-C4' energy: -78.353 flat angles C4'-P-C4' energy: -117.335 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -124.406 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1515.847031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.847031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.273356 (E_RNA) where: Base-Base interactions energy: -1037.289 where: short stacking energy: -434.890 Base-Backbone interact. energy: -1.357 local terms energy: -486.627397 where: bonds (distance) C4'-P energy: -86.634 bonds (distance) P-C4' energy: -98.370 flat angles C4'-P-C4' energy: -109.357 flat angles P-C4'-P energy: -49.513 tors. eta vs tors. theta energy: -142.753 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2239.963219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.963219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.299830 (E_RNA) where: Base-Base interactions energy: -1542.436 where: short stacking energy: -624.621 Base-Backbone interact. energy: -2.387 local terms energy: -696.476282 where: bonds (distance) C4'-P energy: -119.395 bonds (distance) P-C4' energy: -142.240 flat angles C4'-P-C4' energy: -141.939 flat angles P-C4'-P energy: -92.849 tors. eta vs tors. theta energy: -200.054 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2191.891121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.891121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.309921 (E_RNA) where: Base-Base interactions energy: -1517.313 where: short stacking energy: -646.650 Base-Backbone interact. energy: -2.274 local terms energy: -674.722791 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -125.257 flat angles C4'-P-C4' energy: -131.293 flat angles P-C4'-P energy: -90.521 tors. eta vs tors. theta energy: -211.576 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2151.093684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.524954 (E_RNA) where: Base-Base interactions energy: -1507.108 where: short stacking energy: -631.918 Base-Backbone interact. energy: 0.247 local terms energy: -646.663754 where: bonds (distance) C4'-P energy: -107.900 bonds (distance) P-C4' energy: -117.843 flat angles C4'-P-C4' energy: -126.751 flat angles P-C4'-P energy: -95.214 tors. eta vs tors. theta energy: -198.957 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: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2012.821488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.461247 (E_RNA) where: Base-Base interactions energy: -1356.069 where: short stacking energy: -577.071 Base-Backbone interact. energy: -1.272 local terms energy: -658.120428 where: bonds (distance) C4'-P energy: -112.848 bonds (distance) P-C4' energy: -117.799 flat angles C4'-P-C4' energy: -133.300 flat angles P-C4'-P energy: -100.467 tors. eta vs tors. theta energy: -193.706 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1878.511439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.511439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.639222 (E_RNA) where: Base-Base interactions energy: -1264.424 where: short stacking energy: -565.500 Base-Backbone interact. energy: -2.638 local terms energy: -614.577541 where: bonds (distance) C4'-P energy: -117.111 bonds (distance) P-C4' energy: -122.664 flat angles C4'-P-C4' energy: -114.826 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -173.983 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: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1878.388665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.388665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.450651 (E_RNA) where: Base-Base interactions energy: -1299.408 where: short stacking energy: -545.961 Base-Backbone interact. energy: -1.617 local terms energy: -580.425229 where: bonds (distance) C4'-P energy: -101.113 bonds (distance) P-C4' energy: -98.728 flat angles C4'-P-C4' energy: -128.601 flat angles P-C4'-P energy: -80.826 tors. eta vs tors. theta energy: -171.158 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: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1762.874281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.874281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.006429 (E_RNA) where: Base-Base interactions energy: -1180.964 where: short stacking energy: -479.599 Base-Backbone interact. energy: -1.182 local terms energy: -586.860445 where: bonds (distance) C4'-P energy: -121.746 bonds (distance) P-C4' energy: -104.428 flat angles C4'-P-C4' energy: -125.605 flat angles P-C4'-P energy: -73.386 tors. eta vs tors. theta energy: -161.696 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1623.694226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.694226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.867392 (E_RNA) where: Base-Base interactions energy: -1103.706 where: short stacking energy: -468.956 Base-Backbone interact. energy: -1.590 local terms energy: -525.572264 where: bonds (distance) C4'-P energy: -92.837 bonds (distance) P-C4' energy: -105.255 flat angles C4'-P-C4' energy: -123.515 flat angles P-C4'-P energy: -67.989 tors. eta vs tors. theta energy: -135.975 Dist. restrs. and SS energy: 7.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1604.396955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.396955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.472408 (E_RNA) where: Base-Base interactions energy: -1083.678 where: short stacking energy: -442.360 Base-Backbone interact. energy: -2.440 local terms energy: -521.354026 where: bonds (distance) C4'-P energy: -87.199 bonds (distance) P-C4' energy: -106.113 flat angles C4'-P-C4' energy: -125.827 flat angles P-C4'-P energy: -59.033 tors. eta vs tors. theta energy: -143.183 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: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1521.066660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.066660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.149994 (E_RNA) where: Base-Base interactions energy: -1045.113 where: short stacking energy: -417.070 Base-Backbone interact. energy: -0.889 local terms energy: -479.148271 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -103.366 flat angles C4'-P-C4' energy: -102.907 flat angles P-C4'-P energy: -79.182 tors. eta vs tors. theta energy: -120.750 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2271.509944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.509944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.361768 (E_RNA) where: Base-Base interactions energy: -1581.436 where: short stacking energy: -657.669 Base-Backbone interact. energy: -3.582 local terms energy: -689.343341 where: bonds (distance) C4'-P energy: -114.488 bonds (distance) P-C4' energy: -134.273 flat angles C4'-P-C4' energy: -140.662 flat angles P-C4'-P energy: -97.008 tors. eta vs tors. theta energy: -202.911 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2192.017138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.017138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.966717 (E_RNA) where: Base-Base interactions energy: -1518.164 where: short stacking energy: -642.821 Base-Backbone interact. energy: 1.306 local terms energy: -678.109093 where: bonds (distance) C4'-P energy: -113.803 bonds (distance) P-C4' energy: -117.120 flat angles C4'-P-C4' energy: -146.588 flat angles P-C4'-P energy: -88.831 tors. eta vs tors. theta energy: -211.767 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2152.699549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.699549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.575322 (E_RNA) where: Base-Base interactions energy: -1493.864 where: short stacking energy: -606.633 Base-Backbone interact. energy: -3.749 local terms energy: -656.961787 where: bonds (distance) C4'-P energy: -93.803 bonds (distance) P-C4' energy: -128.746 flat angles C4'-P-C4' energy: -138.150 flat angles P-C4'-P energy: -97.060 tors. eta vs tors. theta energy: -199.204 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: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2033.258238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.258238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.899308 (E_RNA) where: Base-Base interactions energy: -1385.446 where: short stacking energy: -574.011 Base-Backbone interact. energy: 0.466 local terms energy: -651.919329 where: bonds (distance) C4'-P energy: -121.175 bonds (distance) P-C4' energy: -122.937 flat angles C4'-P-C4' energy: -138.180 flat angles P-C4'-P energy: -82.764 tors. eta vs tors. theta energy: -186.862 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1835.192772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.192772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.517169 (E_RNA) where: Base-Base interactions energy: -1277.036 where: short stacking energy: -524.184 Base-Backbone interact. energy: -1.133 local terms energy: -560.347663 where: bonds (distance) C4'-P energy: -98.415 bonds (distance) P-C4' energy: -81.784 flat angles C4'-P-C4' energy: -134.816 flat angles P-C4'-P energy: -72.330 tors. eta vs tors. theta energy: -173.003 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: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1868.148524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.148524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.560601 (E_RNA) where: Base-Base interactions energy: -1278.509 where: short stacking energy: -537.953 Base-Backbone interact. energy: -0.909 local terms energy: -593.142386 where: bonds (distance) C4'-P energy: -104.010 bonds (distance) P-C4' energy: -113.780 flat angles C4'-P-C4' energy: -130.280 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -161.949 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: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1759.173917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.173917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.474197 (E_RNA) where: Base-Base interactions energy: -1200.819 where: short stacking energy: -506.772 Base-Backbone interact. energy: -2.333 local terms energy: -558.322005 where: bonds (distance) C4'-P energy: -106.076 bonds (distance) P-C4' energy: -92.838 flat angles C4'-P-C4' energy: -119.994 flat angles P-C4'-P energy: -81.894 tors. eta vs tors. theta energy: -157.520 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1614.853064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.853064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.735016 (E_RNA) where: Base-Base interactions energy: -1111.602 where: short stacking energy: -478.388 Base-Backbone interact. energy: -3.519 local terms energy: -503.614353 where: bonds (distance) C4'-P energy: -85.804 bonds (distance) P-C4' energy: -106.377 flat angles C4'-P-C4' energy: -117.606 flat angles P-C4'-P energy: -60.664 tors. eta vs tors. theta energy: -133.163 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1530.389228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.389228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.506451 (E_RNA) where: Base-Base interactions energy: -1050.398 where: short stacking energy: -406.157 Base-Backbone interact. energy: -3.382 local terms energy: -483.726436 where: bonds (distance) C4'-P energy: -95.771 bonds (distance) P-C4' energy: -91.608 flat angles C4'-P-C4' energy: -116.407 flat angles P-C4'-P energy: -74.231 tors. eta vs tors. theta energy: -105.710 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1485.710046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.710046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.661085 (E_RNA) where: Base-Base interactions energy: -1020.200 where: short stacking energy: -410.320 Base-Backbone interact. energy: 9.298 local terms energy: -478.759213 where: bonds (distance) C4'-P energy: -99.940 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -109.447 flat angles P-C4'-P energy: -60.521 tors. eta vs tors. theta energy: -115.175 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2234.373849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.373849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.143891 (E_RNA) where: Base-Base interactions energy: -1541.690 where: short stacking energy: -645.321 Base-Backbone interact. energy: -3.027 local terms energy: -692.426784 where: bonds (distance) C4'-P energy: -122.642 bonds (distance) P-C4' energy: -112.420 flat angles C4'-P-C4' energy: -142.667 flat angles P-C4'-P energy: -107.748 tors. eta vs tors. theta energy: -206.949 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2201.318872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.318872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.348854 (E_RNA) where: Base-Base interactions energy: -1535.669 where: short stacking energy: -639.859 Base-Backbone interact. energy: -0.778 local terms energy: -666.901177 where: bonds (distance) C4'-P energy: -120.980 bonds (distance) P-C4' energy: -115.266 flat angles C4'-P-C4' energy: -136.313 flat angles P-C4'-P energy: -95.005 tors. eta vs tors. theta energy: -199.336 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2168.936005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.936005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.290569 (E_RNA) where: Base-Base interactions energy: -1508.509 where: short stacking energy: -596.982 Base-Backbone interact. energy: -1.510 local terms energy: -663.271865 where: bonds (distance) C4'-P energy: -123.784 bonds (distance) P-C4' energy: -109.484 flat angles C4'-P-C4' energy: -139.565 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -201.681 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: 400 Temperature: 1.050000 Total energy: -2052.798197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.798197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.450106 (E_RNA) where: Base-Base interactions energy: -1404.776 where: short stacking energy: -574.563 Base-Backbone interact. energy: -0.374 local terms energy: -652.299834 where: bonds (distance) C4'-P energy: -114.737 bonds (distance) P-C4' energy: -109.485 flat angles C4'-P-C4' energy: -150.908 flat angles P-C4'-P energy: -94.944 tors. eta vs tors. theta energy: -182.226 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1920.315353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.315353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.410119 (E_RNA) where: Base-Base interactions energy: -1301.311 where: short stacking energy: -517.424 Base-Backbone interact. energy: -3.976 local terms energy: -618.123474 where: bonds (distance) C4'-P energy: -107.546 bonds (distance) P-C4' energy: -120.389 flat angles C4'-P-C4' energy: -130.006 flat angles P-C4'-P energy: -87.895 tors. eta vs tors. theta energy: -172.288 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1855.230110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.230110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.182866 (E_RNA) where: Base-Base interactions energy: -1299.339 where: short stacking energy: -559.408 Base-Backbone interact. energy: -1.333 local terms energy: -558.510795 where: bonds (distance) C4'-P energy: -99.017 bonds (distance) P-C4' energy: -95.743 flat angles C4'-P-C4' energy: -129.158 flat angles P-C4'-P energy: -56.479 tors. eta vs tors. theta energy: -178.114 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: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1745.531558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.531558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.034027 (E_RNA) where: Base-Base interactions energy: -1199.525 where: short stacking energy: -525.809 Base-Backbone interact. energy: 2.267 local terms energy: -551.775887 where: bonds (distance) C4'-P energy: -112.248 bonds (distance) P-C4' energy: -100.846 flat angles C4'-P-C4' energy: -106.806 flat angles P-C4'-P energy: -63.604 tors. eta vs tors. theta energy: -168.271 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: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1603.744489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.744489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.240438 (E_RNA) where: Base-Base interactions energy: -1098.735 where: short stacking energy: -463.534 Base-Backbone interact. energy: -2.921 local terms energy: -505.584248 where: bonds (distance) C4'-P energy: -102.041 bonds (distance) P-C4' energy: -105.404 flat angles C4'-P-C4' energy: -117.220 flat angles P-C4'-P energy: -49.711 tors. eta vs tors. theta energy: -131.208 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1614.230138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.230138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.494858 (E_RNA) where: Base-Base interactions energy: -1110.554 where: short stacking energy: -469.100 Base-Backbone interact. energy: -2.022 local terms energy: -507.919612 where: bonds (distance) C4'-P energy: -87.353 bonds (distance) P-C4' energy: -95.828 flat angles C4'-P-C4' energy: -110.885 flat angles P-C4'-P energy: -74.625 tors. eta vs tors. theta energy: -139.229 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1516.881156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.881156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.237175 (E_RNA) where: Base-Base interactions energy: -1024.953 where: short stacking energy: -448.340 Base-Backbone interact. energy: -0.059 local terms energy: -497.225130 where: bonds (distance) C4'-P energy: -98.804 bonds (distance) P-C4' energy: -88.139 flat angles C4'-P-C4' energy: -115.053 flat angles P-C4'-P energy: -76.036 tors. eta vs tors. theta energy: -119.192 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2206.941133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.941133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.962948 (E_RNA) where: Base-Base interactions energy: -1503.248 where: short stacking energy: -654.531 Base-Backbone interact. energy: 1.563 local terms energy: -707.278286 where: bonds (distance) C4'-P energy: -112.102 bonds (distance) P-C4' energy: -128.990 flat angles C4'-P-C4' energy: -140.663 flat angles P-C4'-P energy: -114.747 tors. eta vs tors. theta energy: -210.776 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: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2230.107239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.107239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.895586 (E_RNA) where: Base-Base interactions energy: -1550.927 where: short stacking energy: -633.330 Base-Backbone interact. energy: -3.040 local terms energy: -677.928223 where: bonds (distance) C4'-P energy: -115.406 bonds (distance) P-C4' energy: -113.087 flat angles C4'-P-C4' energy: -142.345 flat angles P-C4'-P energy: -108.519 tors. eta vs tors. theta energy: -198.572 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2192.065850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.065850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.905369 (E_RNA) where: Base-Base interactions energy: -1512.941 where: short stacking energy: -606.214 Base-Backbone interact. energy: -1.550 local terms energy: -683.413886 where: bonds (distance) C4'-P energy: -130.674 bonds (distance) P-C4' energy: -118.021 flat angles C4'-P-C4' energy: -141.570 flat angles P-C4'-P energy: -90.199 tors. eta vs tors. theta energy: -202.950 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: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2019.130958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.130958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.402497 (E_RNA) where: Base-Base interactions energy: -1391.189 where: short stacking energy: -574.810 Base-Backbone interact. energy: -2.100 local terms energy: -629.112909 where: bonds (distance) C4'-P energy: -94.362 bonds (distance) P-C4' energy: -107.263 flat angles C4'-P-C4' energy: -140.023 flat angles P-C4'-P energy: -85.722 tors. eta vs tors. theta energy: -201.743 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: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1981.336643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.336643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.830114 (E_RNA) where: Base-Base interactions energy: -1358.752 where: short stacking energy: -574.793 Base-Backbone interact. energy: -1.458 local terms energy: -622.620239 where: bonds (distance) C4'-P energy: -111.939 bonds (distance) P-C4' energy: -115.709 flat angles C4'-P-C4' energy: -127.179 flat angles P-C4'-P energy: -75.705 tors. eta vs tors. theta energy: -192.088 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1805.139847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.139847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.817326 (E_RNA) where: Base-Base interactions energy: -1230.720 where: short stacking energy: -534.675 Base-Backbone interact. energy: -1.260 local terms energy: -575.836960 where: bonds (distance) C4'-P energy: -113.363 bonds (distance) P-C4' energy: -107.412 flat angles C4'-P-C4' energy: -118.943 flat angles P-C4'-P energy: -70.067 tors. eta vs tors. theta energy: -166.052 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1785.878556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.878556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.629627 (E_RNA) where: Base-Base interactions energy: -1224.170 where: short stacking energy: -499.177 Base-Backbone interact. energy: -2.605 local terms energy: -564.854571 where: bonds (distance) C4'-P energy: -103.582 bonds (distance) P-C4' energy: -109.329 flat angles C4'-P-C4' energy: -113.130 flat angles P-C4'-P energy: -86.401 tors. eta vs tors. theta energy: -152.413 Dist. restrs. and SS energy: 5.751 (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: 401 Temperature: 1.250000 Total energy: -1666.949176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.949176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.957847 (E_RNA) where: Base-Base interactions energy: -1160.296 where: short stacking energy: -476.875 Base-Backbone interact. energy: 6.658 local terms energy: -521.320029 where: bonds (distance) C4'-P energy: -97.956 bonds (distance) P-C4' energy: -106.173 flat angles C4'-P-C4' energy: -106.652 flat angles P-C4'-P energy: -70.306 tors. eta vs tors. theta energy: -140.233 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1585.275441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.275441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.495019 (E_RNA) where: Base-Base interactions energy: -1095.824 where: short stacking energy: -446.028 Base-Backbone interact. energy: 1.746 local terms energy: -493.417450 where: bonds (distance) C4'-P energy: -96.908 bonds (distance) P-C4' energy: -81.096 flat angles C4'-P-C4' energy: -105.949 flat angles P-C4'-P energy: -69.463 tors. eta vs tors. theta energy: -140.002 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: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1490.244340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.244340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.567530 (E_RNA) where: Base-Base interactions energy: -1011.837 where: short stacking energy: -404.075 Base-Backbone interact. energy: -2.985 local terms energy: -480.745393 where: bonds (distance) C4'-P energy: -80.443 bonds (distance) P-C4' energy: -97.551 flat angles C4'-P-C4' energy: -123.230 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -106.078 Dist. restrs. and SS energy: 5.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2244.019010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.019010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.498455 (E_RNA) where: Base-Base interactions energy: -1548.363 where: short stacking energy: -661.842 Base-Backbone interact. energy: -1.338 local terms energy: -696.796778 where: bonds (distance) C4'-P energy: -126.305 bonds (distance) P-C4' energy: -127.782 flat angles C4'-P-C4' energy: -134.577 flat angles P-C4'-P energy: -94.973 tors. eta vs tors. theta energy: -213.160 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2203.173670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.173670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.255698 (E_RNA) where: Base-Base interactions energy: -1511.609 where: short stacking energy: -629.063 Base-Backbone interact. energy: -3.879 local terms energy: -689.767882 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -120.188 flat angles C4'-P-C4' energy: -153.324 flat angles P-C4'-P energy: -100.256 tors. eta vs tors. theta energy: -197.420 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2183.331436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.331436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.748595 (E_RNA) where: Base-Base interactions energy: -1526.671 where: short stacking energy: -654.587 Base-Backbone interact. energy: -2.118 local terms energy: -655.959286 where: bonds (distance) C4'-P energy: -118.721 bonds (distance) P-C4' energy: -109.898 flat angles C4'-P-C4' energy: -132.923 flat angles P-C4'-P energy: -86.955 tors. eta vs tors. theta energy: -207.463 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2047.407873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.407873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.440533 (E_RNA) where: Base-Base interactions energy: -1404.107 where: short stacking energy: -606.295 Base-Backbone interact. energy: -0.678 local terms energy: -644.654990 where: bonds (distance) C4'-P energy: -112.053 bonds (distance) P-C4' energy: -119.159 flat angles C4'-P-C4' energy: -132.099 flat angles P-C4'-P energy: -84.854 tors. eta vs tors. theta energy: -196.490 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1986.675593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.675593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.479468 (E_RNA) where: Base-Base interactions energy: -1384.804 where: short stacking energy: -570.691 Base-Backbone interact. energy: -0.471 local terms energy: -603.203942 where: bonds (distance) C4'-P energy: -114.805 bonds (distance) P-C4' energy: -111.626 flat angles C4'-P-C4' energy: -125.558 flat angles P-C4'-P energy: -74.817 tors. eta vs tors. theta energy: -176.398 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1795.065077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.065077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.663736 (E_RNA) where: Base-Base interactions energy: -1196.581 where: short stacking energy: -490.793 Base-Backbone interact. energy: -1.993 local terms energy: -601.089943 where: bonds (distance) C4'-P energy: -108.421 bonds (distance) P-C4' energy: -115.272 flat angles C4'-P-C4' energy: -119.687 flat angles P-C4'-P energy: -94.144 tors. eta vs tors. theta energy: -163.566 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1775.918701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.918701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.252500 (E_RNA) where: Base-Base interactions energy: -1211.052 where: short stacking energy: -505.688 Base-Backbone interact. energy: 0.302 local terms energy: -568.502758 where: bonds (distance) C4'-P energy: -108.900 bonds (distance) P-C4' energy: -104.130 flat angles C4'-P-C4' energy: -119.721 flat angles P-C4'-P energy: -74.062 tors. eta vs tors. theta energy: -161.690 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1683.750683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.750683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.508377 (E_RNA) where: Base-Base interactions energy: -1144.935 where: short stacking energy: -475.506 Base-Backbone interact. energy: 1.145 local terms energy: -542.718917 where: bonds (distance) C4'-P energy: -87.435 bonds (distance) P-C4' energy: -121.171 flat angles C4'-P-C4' energy: -124.531 flat angles P-C4'-P energy: -69.270 tors. eta vs tors. theta energy: -140.313 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1529.552899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.552899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.532662 (E_RNA) where: Base-Base interactions energy: -1028.542 where: short stacking energy: -412.561 Base-Backbone interact. energy: -0.528 local terms energy: -507.462004 where: bonds (distance) C4'-P energy: -109.000 bonds (distance) P-C4' energy: -104.150 flat angles C4'-P-C4' energy: -126.334 flat angles P-C4'-P energy: -54.683 tors. eta vs tors. theta energy: -113.294 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: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1472.180596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.180596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.931579 (E_RNA) where: Base-Base interactions energy: -995.945 where: short stacking energy: -409.376 Base-Backbone interact. energy: -3.543 local terms energy: -479.444104 where: bonds (distance) C4'-P energy: -84.930 bonds (distance) P-C4' energy: -95.279 flat angles C4'-P-C4' energy: -111.211 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -112.689 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2233.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.518232 (E_RNA) where: Base-Base interactions energy: -1536.425 where: short stacking energy: -652.299 Base-Backbone interact. energy: 1.615 local terms energy: -702.707956 where: bonds (distance) C4'-P energy: -113.577 bonds (distance) P-C4' energy: -139.536 flat angles C4'-P-C4' energy: -142.072 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -210.816 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2201.630640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.630640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.938589 (E_RNA) where: Base-Base interactions energy: -1542.958 where: short stacking energy: -632.773 Base-Backbone interact. energy: -2.158 local terms energy: -660.822444 where: bonds (distance) C4'-P energy: -112.500 bonds (distance) P-C4' energy: -111.985 flat angles C4'-P-C4' energy: -138.741 flat angles P-C4'-P energy: -93.350 tors. eta vs tors. theta energy: -204.248 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2136.596862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.596862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.245701 (E_RNA) where: Base-Base interactions energy: -1489.916 where: short stacking energy: -631.931 Base-Backbone interact. energy: -1.796 local terms energy: -647.534293 where: bonds (distance) C4'-P energy: -99.271 bonds (distance) P-C4' energy: -113.040 flat angles C4'-P-C4' energy: -138.184 flat angles P-C4'-P energy: -99.788 tors. eta vs tors. theta energy: -197.251 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2047.651864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.651864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.325680 (E_RNA) where: Base-Base interactions energy: -1387.913 where: short stacking energy: -580.682 Base-Backbone interact. energy: -1.581 local terms energy: -659.832029 where: bonds (distance) C4'-P energy: -121.652 bonds (distance) P-C4' energy: -104.529 flat angles C4'-P-C4' energy: -137.526 flat angles P-C4'-P energy: -103.168 tors. eta vs tors. theta energy: -192.956 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1982.548970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.548970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.800519 (E_RNA) where: Base-Base interactions energy: -1355.354 where: short stacking energy: -557.744 Base-Backbone interact. energy: -2.574 local terms energy: -627.872014 where: bonds (distance) C4'-P energy: -99.044 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -133.559 flat angles P-C4'-P energy: -98.004 tors. eta vs tors. theta energy: -179.154 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1858.928965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.928965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.973813 (E_RNA) where: Base-Base interactions energy: -1273.716 where: short stacking energy: -492.056 Base-Backbone interact. energy: -3.520 local terms energy: -584.738013 where: bonds (distance) C4'-P energy: -107.645 bonds (distance) P-C4' energy: -115.233 flat angles C4'-P-C4' energy: -123.477 flat angles P-C4'-P energy: -79.627 tors. eta vs tors. theta energy: -158.756 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1747.575110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.575110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.570123 (E_RNA) where: Base-Base interactions energy: -1196.093 where: short stacking energy: -489.813 Base-Backbone interact. energy: -0.667 local terms energy: -553.810174 where: bonds (distance) C4'-P energy: -105.313 bonds (distance) P-C4' energy: -110.076 flat angles C4'-P-C4' energy: -117.264 flat angles P-C4'-P energy: -72.319 tors. eta vs tors. theta energy: -148.839 Dist. restrs. and SS energy: 2.995 (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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1734.872254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.872254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.766338 (E_RNA) where: Base-Base interactions energy: -1168.346 where: short stacking energy: -466.256 Base-Backbone interact. energy: -0.692 local terms energy: -569.728378 where: bonds (distance) C4'-P energy: -106.498 bonds (distance) P-C4' energy: -112.299 flat angles C4'-P-C4' energy: -118.322 flat angles P-C4'-P energy: -78.829 tors. eta vs tors. theta energy: -153.780 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1491.492664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.492664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.041258 (E_RNA) where: Base-Base interactions energy: -1028.184 where: short stacking energy: -443.691 Base-Backbone interact. energy: 1.112 local terms energy: -476.969256 where: bonds (distance) C4'-P energy: -106.412 bonds (distance) P-C4' energy: -91.523 flat angles C4'-P-C4' energy: -100.084 flat angles P-C4'-P energy: -66.209 tors. eta vs tors. theta energy: -112.742 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1543.951421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.951421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.998400 (E_RNA) where: Base-Base interactions energy: -1061.593 where: short stacking energy: -430.877 Base-Backbone interact. energy: 3.693 local terms energy: -494.098431 where: bonds (distance) C4'-P energy: -83.797 bonds (distance) P-C4' energy: -89.840 flat angles C4'-P-C4' energy: -110.283 flat angles P-C4'-P energy: -71.827 tors. eta vs tors. theta energy: -138.351 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2234.207165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.207165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.201106 (E_RNA) where: Base-Base interactions energy: -1528.873 where: short stacking energy: -642.672 Base-Backbone interact. energy: -1.433 local terms energy: -705.894695 where: bonds (distance) C4'-P energy: -124.375 bonds (distance) P-C4' energy: -133.017 flat angles C4'-P-C4' energy: -151.034 flat angles P-C4'-P energy: -88.675 tors. eta vs tors. theta energy: -208.794 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2196.769507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.769507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.422902 (E_RNA) where: Base-Base interactions energy: -1512.143 where: short stacking energy: -614.187 Base-Backbone interact. energy: -3.004 local terms energy: -685.275788 where: bonds (distance) C4'-P energy: -118.318 bonds (distance) P-C4' energy: -128.182 flat angles C4'-P-C4' energy: -141.536 flat angles P-C4'-P energy: -94.470 tors. eta vs tors. theta energy: -202.769 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: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2159.471845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.471845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.879834 (E_RNA) where: Base-Base interactions energy: -1522.793 where: short stacking energy: -637.532 Base-Backbone interact. energy: -0.318 local terms energy: -638.769011 where: bonds (distance) C4'-P energy: -112.066 bonds (distance) P-C4' energy: -111.992 flat angles C4'-P-C4' energy: -140.363 flat angles P-C4'-P energy: -70.513 tors. eta vs tors. theta energy: -203.836 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2047.867849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.867849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.303636 (E_RNA) where: Base-Base interactions energy: -1405.849 where: short stacking energy: -575.630 Base-Backbone interact. energy: -1.492 local terms energy: -643.962667 where: bonds (distance) C4'-P energy: -113.124 bonds (distance) P-C4' energy: -115.912 flat angles C4'-P-C4' energy: -134.257 flat angles P-C4'-P energy: -96.567 tors. eta vs tors. theta energy: -184.102 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1981.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.544671 (E_RNA) where: Base-Base interactions energy: -1385.776 where: short stacking energy: -576.450 Base-Backbone interact. energy: 2.599 local terms energy: -603.367777 where: bonds (distance) C4'-P energy: -121.086 bonds (distance) P-C4' energy: -88.559 flat angles C4'-P-C4' energy: -125.747 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -186.311 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1854.883952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.883952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.275862 (E_RNA) where: Base-Base interactions energy: -1271.578 where: short stacking energy: -513.238 Base-Backbone interact. energy: 1.404 local terms energy: -587.101964 where: bonds (distance) C4'-P energy: -103.747 bonds (distance) P-C4' energy: -105.894 flat angles C4'-P-C4' energy: -132.098 flat angles P-C4'-P energy: -81.694 tors. eta vs tors. theta energy: -163.670 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1756.259493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.259493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.937259 (E_RNA) where: Base-Base interactions energy: -1199.774 where: short stacking energy: -510.622 Base-Backbone interact. energy: -2.517 local terms energy: -557.646610 where: bonds (distance) C4'-P energy: -103.473 bonds (distance) P-C4' energy: -107.176 flat angles C4'-P-C4' energy: -114.955 flat angles P-C4'-P energy: -66.409 tors. eta vs tors. theta energy: -165.633 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1733.803805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.803805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.115557 (E_RNA) where: Base-Base interactions energy: -1197.431 where: short stacking energy: -509.069 Base-Backbone interact. energy: -2.069 local terms energy: -541.615745 where: bonds (distance) C4'-P energy: -94.263 bonds (distance) P-C4' energy: -85.868 flat angles C4'-P-C4' energy: -114.689 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -165.440 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1577.938298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.938298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.765251 (E_RNA) where: Base-Base interactions energy: -1099.843 where: short stacking energy: -431.418 Base-Backbone interact. energy: 2.657 local terms energy: -486.579179 where: bonds (distance) C4'-P energy: -92.271 bonds (distance) P-C4' energy: -80.818 flat angles C4'-P-C4' energy: -117.164 flat angles P-C4'-P energy: -72.576 tors. eta vs tors. theta energy: -123.751 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1526.660460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.660460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.438418 (E_RNA) where: Base-Base interactions energy: -1050.905 where: short stacking energy: -432.868 Base-Backbone interact. energy: -2.791 local terms energy: -483.742083 where: bonds (distance) C4'-P energy: -85.200 bonds (distance) P-C4' energy: -103.433 flat angles C4'-P-C4' energy: -118.094 flat angles P-C4'-P energy: -63.168 tors. eta vs tors. theta energy: -113.846 Dist. restrs. and SS energy: 10.778 (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: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2232.377750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.377750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.098636 (E_RNA) where: Base-Base interactions energy: -1522.246 where: short stacking energy: -646.075 Base-Backbone interact. energy: -4.757 local terms energy: -707.096271 where: bonds (distance) C4'-P energy: -126.917 bonds (distance) P-C4' energy: -129.983 flat angles C4'-P-C4' energy: -143.112 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -213.505 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2188.357605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.357605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.566393 (E_RNA) where: Base-Base interactions energy: -1528.187 where: short stacking energy: -631.182 Base-Backbone interact. energy: -2.473 local terms energy: -659.906404 where: bonds (distance) C4'-P energy: -110.676 bonds (distance) P-C4' energy: -114.668 flat angles C4'-P-C4' energy: -139.776 flat angles P-C4'-P energy: -83.971 tors. eta vs tors. theta energy: -210.815 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2142.252751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.252751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.305524 (E_RNA) where: Base-Base interactions energy: -1463.495 where: short stacking energy: -603.211 Base-Backbone interact. energy: -0.518 local terms energy: -680.292374 where: bonds (distance) C4'-P energy: -118.062 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -153.028 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -210.953 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2041.248073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.248073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.733914 (E_RNA) where: Base-Base interactions energy: -1389.777 where: short stacking energy: -586.764 Base-Backbone interact. energy: -0.843 local terms energy: -653.113908 where: bonds (distance) C4'-P energy: -106.545 bonds (distance) P-C4' energy: -114.174 flat angles C4'-P-C4' energy: -143.990 flat angles P-C4'-P energy: -93.670 tors. eta vs tors. theta energy: -194.736 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: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1982.621209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.621209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.503706 (E_RNA) where: Base-Base interactions energy: -1369.030 where: short stacking energy: -562.560 Base-Backbone interact. energy: -0.646 local terms energy: -614.827712 where: bonds (distance) C4'-P energy: -110.396 bonds (distance) P-C4' energy: -103.363 flat angles C4'-P-C4' energy: -130.976 flat angles P-C4'-P energy: -94.243 tors. eta vs tors. theta energy: -175.850 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1810.642333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.642333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.501676 (E_RNA) where: Base-Base interactions energy: -1248.907 where: short stacking energy: -538.820 Base-Backbone interact. energy: 2.846 local terms energy: -567.440584 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -109.724 flat angles C4'-P-C4' energy: -123.025 flat angles P-C4'-P energy: -78.833 tors. eta vs tors. theta energy: -169.350 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1781.927859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.927859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.282013 (E_RNA) where: Base-Base interactions energy: -1199.811 where: short stacking energy: -497.018 Base-Backbone interact. energy: 0.368 local terms energy: -588.838864 where: bonds (distance) C4'-P energy: -103.583 bonds (distance) P-C4' energy: -99.573 flat angles C4'-P-C4' energy: -126.338 flat angles P-C4'-P energy: -95.768 tors. eta vs tors. theta energy: -163.576 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1716.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.199885 (E_RNA) where: Base-Base interactions energy: -1149.047 where: short stacking energy: -475.211 Base-Backbone interact. energy: -2.136 local terms energy: -576.016721 where: bonds (distance) C4'-P energy: -102.735 bonds (distance) P-C4' energy: -111.078 flat angles C4'-P-C4' energy: -123.218 flat angles P-C4'-P energy: -77.162 tors. eta vs tors. theta energy: -161.824 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1582.920987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.920987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.154779 (E_RNA) where: Base-Base interactions energy: -1049.058 where: short stacking energy: -436.817 Base-Backbone interact. energy: -3.382 local terms energy: -538.715059 where: bonds (distance) C4'-P energy: -96.899 bonds (distance) P-C4' energy: -125.473 flat angles C4'-P-C4' energy: -122.620 flat angles P-C4'-P energy: -67.961 tors. eta vs tors. theta energy: -125.763 Dist. restrs. and SS energy: 8.234 (S_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: -1471.904437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.904437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.795181 (E_RNA) where: Base-Base interactions energy: -998.715 where: short stacking energy: -392.711 Base-Backbone interact. energy: 0.796 local terms energy: -478.876549 where: bonds (distance) C4'-P energy: -84.088 bonds (distance) P-C4' energy: -90.180 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -111.059 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2248.521543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.521543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.944764 (E_RNA) where: Base-Base interactions energy: -1546.053 where: short stacking energy: -651.082 Base-Backbone interact. energy: -0.563 local terms energy: -705.328110 where: bonds (distance) C4'-P energy: -112.833 bonds (distance) P-C4' energy: -125.973 flat angles C4'-P-C4' energy: -149.634 flat angles P-C4'-P energy: -98.681 tors. eta vs tors. theta energy: -218.208 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: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2195.201847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.201847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.137173 (E_RNA) where: Base-Base interactions energy: -1548.009 where: short stacking energy: -630.299 Base-Backbone interact. energy: 0.503 local terms energy: -652.631137 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -112.060 flat angles C4'-P-C4' energy: -128.767 flat angles P-C4'-P energy: -101.607 tors. eta vs tors. theta energy: -198.745 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2152.232846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.232846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.805197 (E_RNA) where: Base-Base interactions energy: -1483.758 where: short stacking energy: -644.166 Base-Backbone interact. energy: -1.315 local terms energy: -669.732022 where: bonds (distance) C4'-P energy: -112.696 bonds (distance) P-C4' energy: -115.892 flat angles C4'-P-C4' energy: -123.445 flat angles P-C4'-P energy: -98.768 tors. eta vs tors. theta energy: -218.931 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: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2061.977568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.977568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.859893 (E_RNA) where: Base-Base interactions energy: -1410.711 where: short stacking energy: -589.150 Base-Backbone interact. energy: -3.294 local terms energy: -649.854766 where: bonds (distance) C4'-P energy: -114.333 bonds (distance) P-C4' energy: -106.375 flat angles C4'-P-C4' energy: -141.472 flat angles P-C4'-P energy: -93.177 tors. eta vs tors. theta energy: -194.498 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1937.258005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.258005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.930556 (E_RNA) where: Base-Base interactions energy: -1320.348 where: short stacking energy: -551.658 Base-Backbone interact. energy: -0.335 local terms energy: -619.247765 where: bonds (distance) C4'-P energy: -120.568 bonds (distance) P-C4' energy: -113.915 flat angles C4'-P-C4' energy: -132.892 flat angles P-C4'-P energy: -86.128 tors. eta vs tors. theta energy: -165.744 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1936.552678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.552678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.542532 (E_RNA) where: Base-Base interactions energy: -1333.900 where: short stacking energy: -560.836 Base-Backbone interact. energy: -1.667 local terms energy: -604.975941 where: bonds (distance) C4'-P energy: -108.124 bonds (distance) P-C4' energy: -110.391 flat angles C4'-P-C4' energy: -119.865 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -177.796 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: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1771.790685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.790685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.915612 (E_RNA) where: Base-Base interactions energy: -1220.634 where: short stacking energy: -519.138 Base-Backbone interact. energy: 0.421 local terms energy: -559.703305 where: bonds (distance) C4'-P energy: -101.950 bonds (distance) P-C4' energy: -115.146 flat angles C4'-P-C4' energy: -111.231 flat angles P-C4'-P energy: -70.334 tors. eta vs tors. theta energy: -161.042 Dist. restrs. and SS energy: 8.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1756.549155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.549155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.552888 (E_RNA) where: Base-Base interactions energy: -1209.291 where: short stacking energy: -512.576 Base-Backbone interact. energy: -0.705 local terms energy: -549.556950 where: bonds (distance) C4'-P energy: -98.360 bonds (distance) P-C4' energy: -104.022 flat angles C4'-P-C4' energy: -122.693 flat angles P-C4'-P energy: -67.403 tors. eta vs tors. theta energy: -157.079 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1557.942036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.942036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.446451 (E_RNA) where: Base-Base interactions energy: -1090.547 where: short stacking energy: -431.657 Base-Backbone interact. energy: 1.871 local terms energy: -473.770602 where: bonds (distance) C4'-P energy: -84.688 bonds (distance) P-C4' energy: -91.044 flat angles C4'-P-C4' energy: -113.848 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -130.036 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1483.638855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.638855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.582549 (E_RNA) where: Base-Base interactions energy: -1023.249 where: short stacking energy: -430.682 Base-Backbone interact. energy: -1.901 local terms energy: -461.431799 where: bonds (distance) C4'-P energy: -73.757 bonds (distance) P-C4' energy: -99.527 flat angles C4'-P-C4' energy: -104.093 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -114.238 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: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2254.168160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.168160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.307646 (E_RNA) where: Base-Base interactions energy: -1562.648 where: short stacking energy: -638.439 Base-Backbone interact. energy: -0.356 local terms energy: -693.303657 where: bonds (distance) C4'-P energy: -124.976 bonds (distance) P-C4' energy: -114.125 flat angles C4'-P-C4' energy: -140.376 flat angles P-C4'-P energy: -101.247 tors. eta vs tors. theta energy: -212.579 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2206.813136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.813136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.596216 (E_RNA) where: Base-Base interactions energy: -1548.803 where: short stacking energy: -619.698 Base-Backbone interact. energy: 1.270 local terms energy: -663.063276 where: bonds (distance) C4'-P energy: -105.039 bonds (distance) P-C4' energy: -132.364 flat angles C4'-P-C4' energy: -143.743 flat angles P-C4'-P energy: -87.424 tors. eta vs tors. theta energy: -194.493 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: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2131.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.376169 (E_RNA) where: Base-Base interactions energy: -1495.111 where: short stacking energy: -641.906 Base-Backbone interact. energy: -0.399 local terms energy: -638.866031 where: bonds (distance) C4'-P energy: -114.362 bonds (distance) P-C4' energy: -104.138 flat angles C4'-P-C4' energy: -125.317 flat angles P-C4'-P energy: -81.459 tors. eta vs tors. theta energy: -213.589 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: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2066.886783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.886783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.766990 (E_RNA) where: Base-Base interactions energy: -1436.761 where: short stacking energy: -595.689 Base-Backbone interact. energy: -1.510 local terms energy: -631.495842 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -110.853 flat angles C4'-P-C4' energy: -122.704 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -199.604 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1941.668683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.668683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.791626 (E_RNA) where: Base-Base interactions energy: -1351.626 where: short stacking energy: -573.164 Base-Backbone interact. energy: -1.218 local terms energy: -591.947198 where: bonds (distance) C4'-P energy: -97.793 bonds (distance) P-C4' energy: -101.762 flat angles C4'-P-C4' energy: -129.056 flat angles P-C4'-P energy: -87.677 tors. eta vs tors. theta energy: -175.659 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1911.887004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.887004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.720964 (E_RNA) where: Base-Base interactions energy: -1332.559 where: short stacking energy: -528.101 Base-Backbone interact. energy: -2.263 local terms energy: -580.899062 where: bonds (distance) C4'-P energy: -85.379 bonds (distance) P-C4' energy: -109.957 flat angles C4'-P-C4' energy: -130.777 flat angles P-C4'-P energy: -82.828 tors. eta vs tors. theta energy: -171.957 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1780.882092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.882092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.315749 (E_RNA) where: Base-Base interactions energy: -1224.585 where: short stacking energy: -519.097 Base-Backbone interact. energy: -0.498 local terms energy: -558.232214 where: bonds (distance) C4'-P energy: -93.647 bonds (distance) P-C4' energy: -92.545 flat angles C4'-P-C4' energy: -127.854 flat angles P-C4'-P energy: -89.879 tors. eta vs tors. theta energy: -154.307 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1732.790459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.790459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.600548 (E_RNA) where: Base-Base interactions energy: -1165.612 where: short stacking energy: -486.286 Base-Backbone interact. energy: 0.454 local terms energy: -571.443166 where: bonds (distance) C4'-P energy: -101.418 bonds (distance) P-C4' energy: -103.966 flat angles C4'-P-C4' energy: -127.223 flat angles P-C4'-P energy: -89.320 tors. eta vs tors. theta energy: -149.516 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: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1588.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.330103 (E_RNA) where: Base-Base interactions energy: -1076.859 where: short stacking energy: -457.883 Base-Backbone interact. energy: -2.345 local terms energy: -512.125738 where: bonds (distance) C4'-P energy: -98.337 bonds (distance) P-C4' energy: -102.701 flat angles C4'-P-C4' energy: -114.366 flat angles P-C4'-P energy: -65.533 tors. eta vs tors. theta energy: -131.190 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1511.192630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.192630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.194601 (E_RNA) where: Base-Base interactions energy: -1017.353 where: short stacking energy: -412.839 Base-Backbone interact. energy: -0.135 local terms energy: -495.706054 where: bonds (distance) C4'-P energy: -104.058 bonds (distance) P-C4' energy: -97.438 flat angles C4'-P-C4' energy: -103.969 flat angles P-C4'-P energy: -71.311 tors. eta vs tors. theta energy: -118.931 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2243.345825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.345825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.715110 (E_RNA) where: Base-Base interactions energy: -1563.689 where: short stacking energy: -656.887 Base-Backbone interact. energy: 0.924 local terms energy: -681.949587 where: bonds (distance) C4'-P energy: -111.042 bonds (distance) P-C4' energy: -113.553 flat angles C4'-P-C4' energy: -145.573 flat angles P-C4'-P energy: -109.765 tors. eta vs tors. theta energy: -202.016 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2232.488445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.488445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.361628 (E_RNA) where: Base-Base interactions energy: -1561.690 where: short stacking energy: -643.517 Base-Backbone interact. energy: -1.738 local terms energy: -670.932733 where: bonds (distance) C4'-P energy: -111.835 bonds (distance) P-C4' energy: -114.125 flat angles C4'-P-C4' energy: -153.771 flat angles P-C4'-P energy: -87.195 tors. eta vs tors. theta energy: -204.007 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2149.858103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.858103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.888259 (E_RNA) where: Base-Base interactions energy: -1487.642 where: short stacking energy: -622.684 Base-Backbone interact. energy: -2.826 local terms energy: -661.420730 where: bonds (distance) C4'-P energy: -108.744 bonds (distance) P-C4' energy: -123.740 flat angles C4'-P-C4' energy: -138.612 flat angles P-C4'-P energy: -89.255 tors. eta vs tors. theta energy: -201.069 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2076.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.674092 (E_RNA) where: Base-Base interactions energy: -1437.383 where: short stacking energy: -600.911 Base-Backbone interact. energy: -1.247 local terms energy: -641.044578 where: bonds (distance) C4'-P energy: -112.304 bonds (distance) P-C4' energy: -110.624 flat angles C4'-P-C4' energy: -137.346 flat angles P-C4'-P energy: -81.799 tors. eta vs tors. theta energy: -198.972 Dist. restrs. and SS energy: 3.012 (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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1914.341884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.341884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.467859 (E_RNA) where: Base-Base interactions energy: -1323.697 where: short stacking energy: -555.253 Base-Backbone interact. energy: 6.976 local terms energy: -599.746497 where: bonds (distance) C4'-P energy: -92.337 bonds (distance) P-C4' energy: -111.924 flat angles C4'-P-C4' energy: -136.901 flat angles P-C4'-P energy: -84.668 tors. eta vs tors. theta energy: -173.916 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: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1881.788609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.788609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.794475 (E_RNA) where: Base-Base interactions energy: -1291.128 where: short stacking energy: -565.564 Base-Backbone interact. energy: 0.667 local terms energy: -595.333464 where: bonds (distance) C4'-P energy: -99.040 bonds (distance) P-C4' energy: -108.637 flat angles C4'-P-C4' energy: -127.406 flat angles P-C4'-P energy: -74.977 tors. eta vs tors. theta energy: -185.275 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: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1810.199495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.199495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.623626 (E_RNA) where: Base-Base interactions energy: -1244.482 where: short stacking energy: -517.842 Base-Backbone interact. energy: -1.720 local terms energy: -567.421091 where: bonds (distance) C4'-P energy: -97.428 bonds (distance) P-C4' energy: -94.293 flat angles C4'-P-C4' energy: -121.054 flat angles P-C4'-P energy: -86.600 tors. eta vs tors. theta energy: -168.046 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1682.527479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.527479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.584739 (E_RNA) where: Base-Base interactions energy: -1141.809 where: short stacking energy: -475.476 Base-Backbone interact. energy: 3.429 local terms energy: -547.205005 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -118.002 flat angles C4'-P-C4' energy: -107.003 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -152.642 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: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1608.786322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.786322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.319968 (E_RNA) where: Base-Base interactions energy: -1084.745 where: short stacking energy: -445.923 Base-Backbone interact. energy: -1.691 local terms energy: -531.884285 where: bonds (distance) C4'-P energy: -89.184 bonds (distance) P-C4' energy: -99.774 flat angles C4'-P-C4' energy: -125.915 flat angles P-C4'-P energy: -80.966 tors. eta vs tors. theta energy: -136.044 Dist. restrs. and SS energy: 9.534 (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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1540.989424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.989424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.257765 (E_RNA) where: Base-Base interactions energy: -1054.597 where: short stacking energy: -432.014 Base-Backbone interact. energy: -0.752 local terms energy: -492.908895 where: bonds (distance) C4'-P energy: -73.711 bonds (distance) P-C4' energy: -112.188 flat angles C4'-P-C4' energy: -123.292 flat angles P-C4'-P energy: -57.507 tors. eta vs tors. theta energy: -126.211 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2285.710841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.710841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.933932 (E_RNA) where: Base-Base interactions energy: -1577.453 where: short stacking energy: -653.778 Base-Backbone interact. energy: -3.045 local terms energy: -707.435312 where: bonds (distance) C4'-P energy: -133.637 bonds (distance) P-C4' energy: -113.264 flat angles C4'-P-C4' energy: -145.453 flat angles P-C4'-P energy: -100.961 tors. eta vs tors. theta energy: -214.121 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2211.145204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.145204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.036591 (E_RNA) where: Base-Base interactions energy: -1555.703 where: short stacking energy: -660.152 Base-Backbone interact. energy: -1.578 local terms energy: -657.755904 where: bonds (distance) C4'-P energy: -110.013 bonds (distance) P-C4' energy: -122.022 flat angles C4'-P-C4' energy: -137.519 flat angles P-C4'-P energy: -95.149 tors. eta vs tors. theta energy: -193.053 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2171.621954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.621954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.833996 (E_RNA) where: Base-Base interactions energy: -1507.870 where: short stacking energy: -632.913 Base-Backbone interact. energy: -2.262 local terms energy: -664.701771 where: bonds (distance) C4'-P energy: -112.826 bonds (distance) P-C4' energy: -127.541 flat angles C4'-P-C4' energy: -141.208 flat angles P-C4'-P energy: -82.185 tors. eta vs tors. theta energy: -200.942 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2053.344644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.344644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.145824 (E_RNA) where: Base-Base interactions energy: -1404.750 where: short stacking energy: -590.217 Base-Backbone interact. energy: -4.103 local terms energy: -646.292645 where: bonds (distance) C4'-P energy: -115.290 bonds (distance) P-C4' energy: -104.991 flat angles C4'-P-C4' energy: -139.075 flat angles P-C4'-P energy: -92.154 tors. eta vs tors. theta energy: -194.783 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: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1956.402008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.402008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.961274 (E_RNA) where: Base-Base interactions energy: -1331.268 where: short stacking energy: -557.761 Base-Backbone interact. energy: -0.893 local terms energy: -626.800696 where: bonds (distance) C4'-P energy: -113.255 bonds (distance) P-C4' energy: -116.614 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -80.051 tors. eta vs tors. theta energy: -187.360 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1958.910264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.910264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.038068 (E_RNA) where: Base-Base interactions energy: -1344.469 where: short stacking energy: -545.483 Base-Backbone interact. energy: 0.334 local terms energy: -616.902760 where: bonds (distance) C4'-P energy: -109.392 bonds (distance) P-C4' energy: -122.867 flat angles C4'-P-C4' energy: -127.050 flat angles P-C4'-P energy: -79.610 tors. eta vs tors. theta energy: -177.984 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: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1852.637948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.637948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.701273 (E_RNA) where: Base-Base interactions energy: -1274.068 where: short stacking energy: -543.823 Base-Backbone interact. energy: -1.291 local terms energy: -581.341628 where: bonds (distance) C4'-P energy: -92.786 bonds (distance) P-C4' energy: -113.699 flat angles C4'-P-C4' energy: -128.756 flat angles P-C4'-P energy: -79.787 tors. eta vs tors. theta energy: -166.314 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1648.371235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.371235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.608021 (E_RNA) where: Base-Base interactions energy: -1114.619 where: short stacking energy: -468.154 Base-Backbone interact. energy: -0.763 local terms energy: -536.225974 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -102.289 flat angles C4'-P-C4' energy: -116.539 flat angles P-C4'-P energy: -76.831 tors. eta vs tors. theta energy: -146.173 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: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1649.943662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.943662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.625952 (E_RNA) where: Base-Base interactions energy: -1149.419 where: short stacking energy: -475.169 Base-Backbone interact. energy: -0.341 local terms energy: -505.866127 where: bonds (distance) C4'-P energy: -94.107 bonds (distance) P-C4' energy: -95.018 flat angles C4'-P-C4' energy: -108.989 flat angles P-C4'-P energy: -70.614 tors. eta vs tors. theta energy: -137.138 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1553.896075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.896075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.315610 (E_RNA) where: Base-Base interactions energy: -1054.464 where: short stacking energy: -428.648 Base-Backbone interact. energy: -1.826 local terms energy: -504.026390 where: bonds (distance) C4'-P energy: -94.502 bonds (distance) P-C4' energy: -113.230 flat angles C4'-P-C4' energy: -106.371 flat angles P-C4'-P energy: -68.325 tors. eta vs tors. theta energy: -121.598 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2257.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.840989 (E_RNA) where: Base-Base interactions energy: -1563.868 where: short stacking energy: -647.547 Base-Backbone interact. energy: -2.113 local terms energy: -692.860025 where: bonds (distance) C4'-P energy: -117.707 bonds (distance) P-C4' energy: -116.055 flat angles C4'-P-C4' energy: -149.750 flat angles P-C4'-P energy: -108.865 tors. eta vs tors. theta energy: -200.483 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2196.667513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.667513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.519039 (E_RNA) where: Base-Base interactions energy: -1527.492 where: short stacking energy: -629.886 Base-Backbone interact. energy: -0.788 local terms energy: -672.238978 where: bonds (distance) C4'-P energy: -131.404 bonds (distance) P-C4' energy: -126.672 flat angles C4'-P-C4' energy: -132.409 flat angles P-C4'-P energy: -86.225 tors. eta vs tors. theta energy: -195.529 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: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2177.125850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.125850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.134267 (E_RNA) where: Base-Base interactions energy: -1505.790 where: short stacking energy: -635.604 Base-Backbone interact. energy: 0.584 local terms energy: -674.927672 where: bonds (distance) C4'-P energy: -95.964 bonds (distance) P-C4' energy: -125.017 flat angles C4'-P-C4' energy: -145.170 flat angles P-C4'-P energy: -100.948 tors. eta vs tors. theta energy: -207.829 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2093.942060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.942060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.571371 (E_RNA) where: Base-Base interactions energy: -1412.029 where: short stacking energy: -592.287 Base-Backbone interact. energy: -1.649 local terms energy: -682.892631 where: bonds (distance) C4'-P energy: -133.526 bonds (distance) P-C4' energy: -124.268 flat angles C4'-P-C4' energy: -132.418 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -197.152 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1937.708277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.708277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.734777 (E_RNA) where: Base-Base interactions energy: -1339.001 where: short stacking energy: -580.517 Base-Backbone interact. energy: -0.845 local terms energy: -600.889118 where: bonds (distance) C4'-P energy: -100.415 bonds (distance) P-C4' energy: -111.297 flat angles C4'-P-C4' energy: -135.760 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -177.776 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1910.605207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.605207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.840214 (E_RNA) where: Base-Base interactions energy: -1303.647 where: short stacking energy: -564.449 Base-Backbone interact. energy: -3.269 local terms energy: -606.924264 where: bonds (distance) C4'-P energy: -111.019 bonds (distance) P-C4' energy: -108.920 flat angles C4'-P-C4' energy: -131.739 flat angles P-C4'-P energy: -79.714 tors. eta vs tors. theta energy: -175.533 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1781.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.586023 (E_RNA) where: Base-Base interactions energy: -1219.120 where: short stacking energy: -493.306 Base-Backbone interact. energy: -0.938 local terms energy: -563.528169 where: bonds (distance) C4'-P energy: -102.603 bonds (distance) P-C4' energy: -93.618 flat angles C4'-P-C4' energy: -125.988 flat angles P-C4'-P energy: -79.125 tors. eta vs tors. theta energy: -162.195 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1640.416955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.416955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.554855 (E_RNA) where: Base-Base interactions energy: -1125.409 where: short stacking energy: -468.364 Base-Backbone interact. energy: 0.064 local terms energy: -524.209790 where: bonds (distance) C4'-P energy: -95.008 bonds (distance) P-C4' energy: -99.165 flat angles C4'-P-C4' energy: -119.395 flat angles P-C4'-P energy: -69.945 tors. eta vs tors. theta energy: -140.696 Dist. restrs. and SS energy: 9.138 (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: 410 Temperature: 1.300000 Total energy: -1634.915815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.915815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.254748 (E_RNA) where: Base-Base interactions energy: -1101.301 where: short stacking energy: -464.930 Base-Backbone interact. energy: 0.524 local terms energy: -539.477824 where: bonds (distance) C4'-P energy: -117.923 bonds (distance) P-C4' energy: -96.712 flat angles C4'-P-C4' energy: -118.403 flat angles P-C4'-P energy: -62.196 tors. eta vs tors. theta energy: -144.245 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: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1548.691026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.691026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.193841 (E_RNA) where: Base-Base interactions energy: -1071.651 where: short stacking energy: -444.413 Base-Backbone interact. energy: 3.186 local terms energy: -484.728061 where: bonds (distance) C4'-P energy: -111.253 bonds (distance) P-C4' energy: -85.754 flat angles C4'-P-C4' energy: -95.281 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -128.619 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2246.701901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.701901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.171343 (E_RNA) where: Base-Base interactions energy: -1550.552 where: short stacking energy: -635.567 Base-Backbone interact. energy: -0.068 local terms energy: -698.551440 where: bonds (distance) C4'-P energy: -114.525 bonds (distance) P-C4' energy: -122.410 flat angles C4'-P-C4' energy: -147.786 flat angles P-C4'-P energy: -110.848 tors. eta vs tors. theta energy: -202.983 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2203.994641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.994641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.258144 (E_RNA) where: Base-Base interactions energy: -1543.997 where: short stacking energy: -631.420 Base-Backbone interact. energy: -1.530 local terms energy: -662.731773 where: bonds (distance) C4'-P energy: -113.083 bonds (distance) P-C4' energy: -117.858 flat angles C4'-P-C4' energy: -137.111 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -197.630 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2150.953308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.953308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.852068 (E_RNA) where: Base-Base interactions energy: -1496.024 where: short stacking energy: -630.230 Base-Backbone interact. energy: -1.289 local terms energy: -657.539225 where: bonds (distance) C4'-P energy: -105.901 bonds (distance) P-C4' energy: -123.646 flat angles C4'-P-C4' energy: -143.581 flat angles P-C4'-P energy: -86.930 tors. eta vs tors. theta energy: -197.482 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2081.784653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.784653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.176016 (E_RNA) where: Base-Base interactions energy: -1443.096 where: short stacking energy: -603.305 Base-Backbone interact. energy: -0.889 local terms energy: -640.191125 where: bonds (distance) C4'-P energy: -121.819 bonds (distance) P-C4' energy: -106.236 flat angles C4'-P-C4' energy: -130.570 flat angles P-C4'-P energy: -90.301 tors. eta vs tors. theta energy: -191.265 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1943.182098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.182098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.709612 (E_RNA) where: Base-Base interactions energy: -1374.556 where: short stacking energy: -558.893 Base-Backbone interact. energy: -1.109 local terms energy: -570.044438 where: bonds (distance) C4'-P energy: -88.578 bonds (distance) P-C4' energy: -103.239 flat angles C4'-P-C4' energy: -132.619 flat angles P-C4'-P energy: -70.709 tors. eta vs tors. theta energy: -174.899 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1857.447556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.447556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.991961 (E_RNA) where: Base-Base interactions energy: -1286.832 where: short stacking energy: -542.921 Base-Backbone interact. energy: -0.154 local terms energy: -573.005984 where: bonds (distance) C4'-P energy: -114.693 bonds (distance) P-C4' energy: -95.767 flat angles C4'-P-C4' energy: -122.749 flat angles P-C4'-P energy: -74.602 tors. eta vs tors. theta energy: -165.196 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1807.487123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.487123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.498051 (E_RNA) where: Base-Base interactions energy: -1250.443 where: short stacking energy: -526.542 Base-Backbone interact. energy: 1.804 local terms energy: -562.858581 where: bonds (distance) C4'-P energy: -82.483 bonds (distance) P-C4' energy: -112.664 flat angles C4'-P-C4' energy: -115.858 flat angles P-C4'-P energy: -90.276 tors. eta vs tors. theta energy: -161.578 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1699.518809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.518809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.592475 (E_RNA) where: Base-Base interactions energy: -1176.647 where: short stacking energy: -475.644 Base-Backbone interact. energy: 3.939 local terms energy: -534.883833 where: bonds (distance) C4'-P energy: -106.591 bonds (distance) P-C4' energy: -98.129 flat angles C4'-P-C4' energy: -111.715 flat angles P-C4'-P energy: -79.352 tors. eta vs tors. theta energy: -139.097 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1587.629790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.629790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.333268 (E_RNA) where: Base-Base interactions energy: -1109.868 where: short stacking energy: -471.023 Base-Backbone interact. energy: -1.573 local terms energy: -478.891506 where: bonds (distance) C4'-P energy: -76.287 bonds (distance) P-C4' energy: -96.163 flat angles C4'-P-C4' energy: -110.668 flat angles P-C4'-P energy: -74.136 tors. eta vs tors. theta energy: -121.637 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1569.506653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.506653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.095613 (E_RNA) where: Base-Base interactions energy: -1068.584 where: short stacking energy: -459.725 Base-Backbone interact. energy: 0.950 local terms energy: -506.460876 where: bonds (distance) C4'-P energy: -110.141 bonds (distance) P-C4' energy: -94.217 flat angles C4'-P-C4' energy: -114.052 flat angles P-C4'-P energy: -62.039 tors. eta vs tors. theta energy: -126.012 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: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2239.126392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.126392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.327110 (E_RNA) where: Base-Base interactions energy: -1534.317 where: short stacking energy: -644.414 Base-Backbone interact. energy: -5.130 local terms energy: -701.880044 where: bonds (distance) C4'-P energy: -121.502 bonds (distance) P-C4' energy: -120.201 flat angles C4'-P-C4' energy: -149.585 flat angles P-C4'-P energy: -104.203 tors. eta vs tors. theta energy: -206.389 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2215.841547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.841547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.252957 (E_RNA) where: Base-Base interactions energy: -1555.991 where: short stacking energy: -629.756 Base-Backbone interact. energy: -2.162 local terms energy: -660.099697 where: bonds (distance) C4'-P energy: -108.886 bonds (distance) P-C4' energy: -117.091 flat angles C4'-P-C4' energy: -140.532 flat angles P-C4'-P energy: -100.388 tors. eta vs tors. theta energy: -193.203 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2210.770433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.770433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.254542 (E_RNA) where: Base-Base interactions energy: -1519.735 where: short stacking energy: -642.950 Base-Backbone interact. energy: 0.186 local terms energy: -693.705136 where: bonds (distance) C4'-P energy: -124.469 bonds (distance) P-C4' energy: -122.010 flat angles C4'-P-C4' energy: -143.942 flat angles P-C4'-P energy: -97.658 tors. eta vs tors. theta energy: -205.627 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2063.415942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.415942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.334286 (E_RNA) where: Base-Base interactions energy: -1403.540 where: short stacking energy: -601.974 Base-Backbone interact. energy: -1.445 local terms energy: -661.349215 where: bonds (distance) C4'-P energy: -112.462 bonds (distance) P-C4' energy: -115.754 flat angles C4'-P-C4' energy: -135.779 flat angles P-C4'-P energy: -102.703 tors. eta vs tors. theta energy: -194.651 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1944.597663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.597663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.022972 (E_RNA) where: Base-Base interactions energy: -1336.757 where: short stacking energy: -545.952 Base-Backbone interact. energy: -2.564 local terms energy: -609.702110 where: bonds (distance) C4'-P energy: -101.790 bonds (distance) P-C4' energy: -104.111 flat angles C4'-P-C4' energy: -141.711 flat angles P-C4'-P energy: -86.628 tors. eta vs tors. theta energy: -175.462 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1883.074936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.074936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.148786 (E_RNA) where: Base-Base interactions energy: -1284.531 where: short stacking energy: -541.155 Base-Backbone interact. energy: 1.328 local terms energy: -603.945340 where: bonds (distance) C4'-P energy: -112.310 bonds (distance) P-C4' energy: -102.595 flat angles C4'-P-C4' energy: -127.612 flat angles P-C4'-P energy: -98.279 tors. eta vs tors. theta energy: -163.149 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1851.075567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.075567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.551602 (E_RNA) where: Base-Base interactions energy: -1273.263 where: short stacking energy: -539.391 Base-Backbone interact. energy: -1.007 local terms energy: -579.280689 where: bonds (distance) C4'-P energy: -112.822 bonds (distance) P-C4' energy: -91.235 flat angles C4'-P-C4' energy: -120.177 flat angles P-C4'-P energy: -75.055 tors. eta vs tors. theta energy: -179.991 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1699.749131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.749131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.418654 (E_RNA) where: Base-Base interactions energy: -1172.721 where: short stacking energy: -479.218 Base-Backbone interact. energy: -1.822 local terms energy: -527.875776 where: bonds (distance) C4'-P energy: -97.386 bonds (distance) P-C4' energy: -107.396 flat angles C4'-P-C4' energy: -117.374 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -141.034 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1595.762902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.762902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.587777 (E_RNA) where: Base-Base interactions energy: -1099.854 where: short stacking energy: -467.154 Base-Backbone interact. energy: -3.525 local terms energy: -506.208937 where: bonds (distance) C4'-P energy: -107.856 bonds (distance) P-C4' energy: -85.505 flat angles C4'-P-C4' energy: -101.595 flat angles P-C4'-P energy: -74.755 tors. eta vs tors. theta energy: -136.498 Dist. restrs. and SS energy: 13.825 (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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1518.636288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.636288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.662068 (E_RNA) where: Base-Base interactions energy: -1039.914 where: short stacking energy: -430.506 Base-Backbone interact. energy: -1.672 local terms energy: -482.076760 where: bonds (distance) C4'-P energy: -77.446 bonds (distance) P-C4' energy: -86.906 flat angles C4'-P-C4' energy: -113.003 flat angles P-C4'-P energy: -68.747 tors. eta vs tors. theta energy: -135.975 Dist. restrs. and SS energy: 5.026 (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: 413 Temperature: 0.900000 Total energy: -2249.022797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.022797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.092236 (E_RNA) where: Base-Base interactions energy: -1558.869 where: short stacking energy: -656.576 Base-Backbone interact. energy: -3.153 local terms energy: -689.069978 where: bonds (distance) C4'-P energy: -115.858 bonds (distance) P-C4' energy: -122.018 flat angles C4'-P-C4' energy: -148.036 flat angles P-C4'-P energy: -101.757 tors. eta vs tors. theta energy: -201.401 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2221.733654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.733654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.866134 (E_RNA) where: Base-Base interactions energy: -1532.233 where: short stacking energy: -635.116 Base-Backbone interact. energy: -2.166 local terms energy: -691.467563 where: bonds (distance) C4'-P energy: -118.617 bonds (distance) P-C4' energy: -128.462 flat angles C4'-P-C4' energy: -144.490 flat angles P-C4'-P energy: -89.562 tors. eta vs tors. theta energy: -210.337 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: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2153.978419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.978419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.103199 (E_RNA) where: Base-Base interactions energy: -1520.235 where: short stacking energy: -621.986 Base-Backbone interact. energy: -3.638 local terms energy: -633.229940 where: bonds (distance) C4'-P energy: -105.514 bonds (distance) P-C4' energy: -98.269 flat angles C4'-P-C4' energy: -139.911 flat angles P-C4'-P energy: -88.188 tors. eta vs tors. theta energy: -201.348 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2079.943612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.943612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.960963 (E_RNA) where: Base-Base interactions energy: -1427.572 where: short stacking energy: -609.081 Base-Backbone interact. energy: 3.065 local terms energy: -657.453211 where: bonds (distance) C4'-P energy: -108.344 bonds (distance) P-C4' energy: -114.400 flat angles C4'-P-C4' energy: -140.998 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -201.364 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1960.174840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.174840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.909073 (E_RNA) where: Base-Base interactions energy: -1328.031 where: short stacking energy: -565.873 Base-Backbone interact. energy: -0.879 local terms energy: -633.999480 where: bonds (distance) C4'-P energy: -101.620 bonds (distance) P-C4' energy: -116.979 flat angles C4'-P-C4' energy: -132.797 flat angles P-C4'-P energy: -100.056 tors. eta vs tors. theta energy: -182.547 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: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1888.152599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.629949 (E_RNA) where: Base-Base interactions energy: -1313.129 where: short stacking energy: -532.791 Base-Backbone interact. energy: -2.459 local terms energy: -575.042423 where: bonds (distance) C4'-P energy: -104.321 bonds (distance) P-C4' energy: -103.695 flat angles C4'-P-C4' energy: -114.833 flat angles P-C4'-P energy: -83.149 tors. eta vs tors. theta energy: -169.044 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1830.548176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.548176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.429288 (E_RNA) where: Base-Base interactions energy: -1260.025 where: short stacking energy: -547.606 Base-Backbone interact. energy: 0.215 local terms energy: -574.618569 where: bonds (distance) C4'-P energy: -98.743 bonds (distance) P-C4' energy: -92.918 flat angles C4'-P-C4' energy: -125.131 flat angles P-C4'-P energy: -86.863 tors. eta vs tors. theta energy: -170.963 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1671.068780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.068780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.412168 (E_RNA) where: Base-Base interactions energy: -1100.579 where: short stacking energy: -463.636 Base-Backbone interact. energy: 0.558 local terms energy: -574.391381 where: bonds (distance) C4'-P energy: -110.063 bonds (distance) P-C4' energy: -114.112 flat angles C4'-P-C4' energy: -127.475 flat angles P-C4'-P energy: -75.675 tors. eta vs tors. theta energy: -147.068 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1589.681862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.681862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.460754 (E_RNA) where: Base-Base interactions energy: -1067.370 where: short stacking energy: -442.598 Base-Backbone interact. energy: -1.520 local terms energy: -526.570051 where: bonds (distance) C4'-P energy: -112.897 bonds (distance) P-C4' energy: -109.296 flat angles C4'-P-C4' energy: -104.128 flat angles P-C4'-P energy: -70.669 tors. eta vs tors. theta energy: -129.580 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1542.507435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.507435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.995137 (E_RNA) where: Base-Base interactions energy: -1069.833 where: short stacking energy: -430.444 Base-Backbone interact. energy: 2.768 local terms energy: -477.929604 where: bonds (distance) C4'-P energy: -110.009 bonds (distance) P-C4' energy: -91.804 flat angles C4'-P-C4' energy: -106.856 flat angles P-C4'-P energy: -56.766 tors. eta vs tors. theta energy: -112.493 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: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2248.003392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.003392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.086508 (E_RNA) where: Base-Base interactions energy: -1547.723 where: short stacking energy: -649.794 Base-Backbone interact. energy: -2.743 local terms energy: -699.621281 where: bonds (distance) C4'-P energy: -129.864 bonds (distance) P-C4' energy: -124.804 flat angles C4'-P-C4' energy: -143.180 flat angles P-C4'-P energy: -95.985 tors. eta vs tors. theta energy: -205.789 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: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2197.503875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.503875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.555732 (E_RNA) where: Base-Base interactions energy: -1509.228 where: short stacking energy: -628.758 Base-Backbone interact. energy: -1.550 local terms energy: -689.777870 where: bonds (distance) C4'-P energy: -108.519 bonds (distance) P-C4' energy: -128.896 flat angles C4'-P-C4' energy: -144.244 flat angles P-C4'-P energy: -103.225 tors. eta vs tors. theta energy: -204.893 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: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2168.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.449087 (E_RNA) where: Base-Base interactions energy: -1509.308 where: short stacking energy: -630.776 Base-Backbone interact. energy: 0.378 local terms energy: -662.519240 where: bonds (distance) C4'-P energy: -112.196 bonds (distance) P-C4' energy: -122.535 flat angles C4'-P-C4' energy: -144.381 flat angles P-C4'-P energy: -83.488 tors. eta vs tors. theta energy: -199.919 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2061.464768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.464768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.705755 (E_RNA) where: Base-Base interactions energy: -1406.619 where: short stacking energy: -603.125 Base-Backbone interact. energy: -3.219 local terms energy: -653.867638 where: bonds (distance) C4'-P energy: -103.971 bonds (distance) P-C4' energy: -110.305 flat angles C4'-P-C4' energy: -138.339 flat angles P-C4'-P energy: -99.808 tors. eta vs tors. theta energy: -201.445 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1959.237962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.237962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.549316 (E_RNA) where: Base-Base interactions energy: -1353.263 where: short stacking energy: -582.969 Base-Backbone interact. energy: -0.486 local terms energy: -609.800483 where: bonds (distance) C4'-P energy: -111.347 bonds (distance) P-C4' energy: -98.136 flat angles C4'-P-C4' energy: -128.812 flat angles P-C4'-P energy: -83.685 tors. eta vs tors. theta energy: -187.821 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1900.637164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.637164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.988581 (E_RNA) where: Base-Base interactions energy: -1292.626 where: short stacking energy: -538.728 Base-Backbone interact. energy: -1.091 local terms energy: -609.271608 where: bonds (distance) C4'-P energy: -99.824 bonds (distance) P-C4' energy: -113.063 flat angles C4'-P-C4' energy: -134.501 flat angles P-C4'-P energy: -80.924 tors. eta vs tors. theta energy: -180.959 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1799.079120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.079120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.040962 (E_RNA) where: Base-Base interactions energy: -1240.373 where: short stacking energy: -502.025 Base-Backbone interact. energy: -3.540 local terms energy: -560.128385 where: bonds (distance) C4'-P energy: -89.651 bonds (distance) P-C4' energy: -107.849 flat angles C4'-P-C4' energy: -131.177 flat angles P-C4'-P energy: -74.096 tors. eta vs tors. theta energy: -157.355 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1688.033542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.033542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.610001 (E_RNA) where: Base-Base interactions energy: -1163.601 where: short stacking energy: -466.368 Base-Backbone interact. energy: -2.060 local terms energy: -524.948784 where: bonds (distance) C4'-P energy: -98.714 bonds (distance) P-C4' energy: -99.394 flat angles C4'-P-C4' energy: -119.560 flat angles P-C4'-P energy: -73.690 tors. eta vs tors. theta energy: -133.591 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: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1656.911893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.911893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.831148 (E_RNA) where: Base-Base interactions energy: -1144.366 where: short stacking energy: -470.570 Base-Backbone interact. energy: -0.417 local terms energy: -517.047285 where: bonds (distance) C4'-P energy: -95.948 bonds (distance) P-C4' energy: -106.383 flat angles C4'-P-C4' energy: -107.729 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -139.710 Dist. restrs. and SS energy: 4.919 (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: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1522.146733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.146733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.989604 (E_RNA) where: Base-Base interactions energy: -1015.457 where: short stacking energy: -404.354 Base-Backbone interact. energy: 1.236 local terms energy: -516.768112 where: bonds (distance) C4'-P energy: -120.182 bonds (distance) P-C4' energy: -98.733 flat angles C4'-P-C4' energy: -98.257 flat angles P-C4'-P energy: -70.563 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2243.620260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.620260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.759155 (E_RNA) where: Base-Base interactions energy: -1527.638 where: short stacking energy: -649.250 Base-Backbone interact. energy: -3.981 local terms energy: -714.140286 where: bonds (distance) C4'-P energy: -129.946 bonds (distance) P-C4' energy: -131.283 flat angles C4'-P-C4' energy: -142.060 flat angles P-C4'-P energy: -101.178 tors. eta vs tors. theta energy: -209.674 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2215.560676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.560676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.476755 (E_RNA) where: Base-Base interactions energy: -1551.653 where: short stacking energy: -643.502 Base-Backbone interact. energy: -2.572 local terms energy: -665.251610 where: bonds (distance) C4'-P energy: -114.070 bonds (distance) P-C4' energy: -124.822 flat angles C4'-P-C4' energy: -136.987 flat angles P-C4'-P energy: -85.748 tors. eta vs tors. theta energy: -203.624 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2153.281942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.281942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.840456 (E_RNA) where: Base-Base interactions energy: -1504.550 where: short stacking energy: -620.775 Base-Backbone interact. energy: -1.032 local terms energy: -649.258811 where: bonds (distance) C4'-P energy: -109.647 bonds (distance) P-C4' energy: -113.671 flat angles C4'-P-C4' energy: -129.253 flat angles P-C4'-P energy: -97.148 tors. eta vs tors. theta energy: -199.541 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2053.428707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.428707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.244652 (E_RNA) where: Base-Base interactions energy: -1413.552 where: short stacking energy: -587.406 Base-Backbone interact. energy: -2.912 local terms energy: -639.780253 where: bonds (distance) C4'-P energy: -111.926 bonds (distance) P-C4' energy: -118.240 flat angles C4'-P-C4' energy: -139.989 flat angles P-C4'-P energy: -76.466 tors. eta vs tors. theta energy: -193.159 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1966.773579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.773579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.027929 (E_RNA) where: Base-Base interactions energy: -1349.348 where: short stacking energy: -576.971 Base-Backbone interact. energy: -0.652 local terms energy: -620.028440 where: bonds (distance) C4'-P energy: -112.617 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -144.204 flat angles P-C4'-P energy: -77.285 tors. eta vs tors. theta energy: -182.403 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1872.948871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.948871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.273157 (E_RNA) where: Base-Base interactions energy: -1288.100 where: short stacking energy: -523.232 Base-Backbone interact. energy: -2.260 local terms energy: -589.912385 where: bonds (distance) C4'-P energy: -113.533 bonds (distance) P-C4' energy: -108.531 flat angles C4'-P-C4' energy: -122.209 flat angles P-C4'-P energy: -74.180 tors. eta vs tors. theta energy: -171.460 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: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1820.587290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.587290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.261581 (E_RNA) where: Base-Base interactions energy: -1255.554 where: short stacking energy: -528.229 Base-Backbone interact. energy: -1.797 local terms energy: -565.910950 where: bonds (distance) C4'-P energy: -82.483 bonds (distance) P-C4' energy: -121.167 flat angles C4'-P-C4' energy: -116.431 flat angles P-C4'-P energy: -89.605 tors. eta vs tors. theta energy: -156.225 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1634.678364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.678364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.311238 (E_RNA) where: Base-Base interactions energy: -1124.548 where: short stacking energy: -459.079 Base-Backbone interact. energy: 1.175 local terms energy: -517.938232 where: bonds (distance) C4'-P energy: -93.022 bonds (distance) P-C4' energy: -114.238 flat angles C4'-P-C4' energy: -114.969 flat angles P-C4'-P energy: -67.902 tors. eta vs tors. theta energy: -127.807 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1642.737941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.737941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.343232 (E_RNA) where: Base-Base interactions energy: -1125.270 where: short stacking energy: -453.542 Base-Backbone interact. energy: 2.301 local terms energy: -526.374450 where: bonds (distance) C4'-P energy: -91.609 bonds (distance) P-C4' energy: -103.166 flat angles C4'-P-C4' energy: -128.546 flat angles P-C4'-P energy: -70.876 tors. eta vs tors. theta energy: -132.178 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: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1459.788946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.788946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.634203 (E_RNA) where: Base-Base interactions energy: -1016.771 where: short stacking energy: -411.627 Base-Backbone interact. energy: 8.308 local terms energy: -461.171557 where: bonds (distance) C4'-P energy: -79.181 bonds (distance) P-C4' energy: -75.010 flat angles C4'-P-C4' energy: -108.215 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -125.495 Dist. restrs. and SS energy: 9.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2284.291736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.291736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.674059 (E_RNA) where: Base-Base interactions energy: -1589.170 where: short stacking energy: -681.534 Base-Backbone interact. energy: -2.766 local terms energy: -695.737796 where: bonds (distance) C4'-P energy: -118.565 bonds (distance) P-C4' energy: -131.017 flat angles C4'-P-C4' energy: -151.935 flat angles P-C4'-P energy: -88.824 tors. eta vs tors. theta energy: -205.396 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2218.584859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.584859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.972262 (E_RNA) where: Base-Base interactions energy: -1533.847 where: short stacking energy: -631.581 Base-Backbone interact. energy: 0.056 local terms energy: -688.181116 where: bonds (distance) C4'-P energy: -125.363 bonds (distance) P-C4' energy: -120.296 flat angles C4'-P-C4' energy: -140.721 flat angles P-C4'-P energy: -101.755 tors. eta vs tors. theta energy: -200.046 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2150.153086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.153086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.029760 (E_RNA) where: Base-Base interactions energy: -1515.097 where: short stacking energy: -624.633 Base-Backbone interact. energy: -1.371 local terms energy: -635.562617 where: bonds (distance) C4'-P energy: -105.483 bonds (distance) P-C4' energy: -113.573 flat angles C4'-P-C4' energy: -135.237 flat angles P-C4'-P energy: -86.647 tors. eta vs tors. theta energy: -194.623 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2058.996034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.996034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.837769 (E_RNA) where: Base-Base interactions energy: -1418.417 where: short stacking energy: -582.004 Base-Backbone interact. energy: -2.762 local terms energy: -640.659454 where: bonds (distance) C4'-P energy: -111.516 bonds (distance) P-C4' energy: -121.565 flat angles C4'-P-C4' energy: -129.820 flat angles P-C4'-P energy: -85.827 tors. eta vs tors. theta energy: -191.931 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1964.865947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.865947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.301270 (E_RNA) where: Base-Base interactions energy: -1334.440 where: short stacking energy: -574.130 Base-Backbone interact. energy: -3.779 local terms energy: -631.081991 where: bonds (distance) C4'-P energy: -116.110 bonds (distance) P-C4' energy: -112.234 flat angles C4'-P-C4' energy: -128.439 flat angles P-C4'-P energy: -89.788 tors. eta vs tors. theta energy: -184.510 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1856.592389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.592389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.627290 (E_RNA) where: Base-Base interactions energy: -1281.310 where: short stacking energy: -545.507 Base-Backbone interact. energy: 1.144 local terms energy: -582.461388 where: bonds (distance) C4'-P energy: -110.911 bonds (distance) P-C4' energy: -103.438 flat angles C4'-P-C4' energy: -123.281 flat angles P-C4'-P energy: -74.816 tors. eta vs tors. theta energy: -170.015 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: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1793.786124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.786124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.836695 (E_RNA) where: Base-Base interactions energy: -1247.081 where: short stacking energy: -493.674 Base-Backbone interact. energy: -2.237 local terms energy: -546.518901 where: bonds (distance) C4'-P energy: -101.936 bonds (distance) P-C4' energy: -98.776 flat angles C4'-P-C4' energy: -128.290 flat angles P-C4'-P energy: -67.702 tors. eta vs tors. theta energy: -149.816 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1649.043895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.043895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.222965 (E_RNA) where: Base-Base interactions energy: -1127.361 where: short stacking energy: -482.832 Base-Backbone interact. energy: -3.165 local terms energy: -526.696676 where: bonds (distance) C4'-P energy: -89.408 bonds (distance) P-C4' energy: -104.080 flat angles C4'-P-C4' energy: -115.135 flat angles P-C4'-P energy: -84.648 tors. eta vs tors. theta energy: -133.425 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1616.311909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.311909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.843093 (E_RNA) where: Base-Base interactions energy: -1112.712 where: short stacking energy: -482.500 Base-Backbone interact. energy: -0.814 local terms energy: -506.316821 where: bonds (distance) C4'-P energy: -91.058 bonds (distance) P-C4' energy: -86.920 flat angles C4'-P-C4' energy: -113.743 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -138.467 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: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1467.806801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.806801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.868560 (E_RNA) where: Base-Base interactions energy: -1016.291 where: short stacking energy: -386.125 Base-Backbone interact. energy: -0.557 local terms energy: -461.020382 where: bonds (distance) C4'-P energy: -87.903 bonds (distance) P-C4' energy: -93.788 flat angles C4'-P-C4' energy: -103.378 flat angles P-C4'-P energy: -69.340 tors. eta vs tors. theta energy: -106.611 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2282.413119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.413119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.970870 (E_RNA) where: Base-Base interactions energy: -1574.694 where: short stacking energy: -647.429 Base-Backbone interact. energy: -1.587 local terms energy: -709.689686 where: bonds (distance) C4'-P energy: -124.171 bonds (distance) P-C4' energy: -122.116 flat angles C4'-P-C4' energy: -134.794 flat angles P-C4'-P energy: -113.739 tors. eta vs tors. theta energy: -214.869 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2187.032218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.032218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.496045 (E_RNA) where: Base-Base interactions energy: -1510.269 where: short stacking energy: -630.382 Base-Backbone interact. energy: -2.882 local terms energy: -676.345151 where: bonds (distance) C4'-P energy: -112.646 bonds (distance) P-C4' energy: -121.699 flat angles C4'-P-C4' energy: -138.557 flat angles P-C4'-P energy: -103.284 tors. eta vs tors. theta energy: -200.160 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2126.623931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.623931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.159719 (E_RNA) where: Base-Base interactions energy: -1476.178 where: short stacking energy: -611.455 Base-Backbone interact. energy: -2.694 local terms energy: -650.288088 where: bonds (distance) C4'-P energy: -108.296 bonds (distance) P-C4' energy: -114.588 flat angles C4'-P-C4' energy: -140.971 flat angles P-C4'-P energy: -84.711 tors. eta vs tors. theta energy: -201.722 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2067.667915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.667915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.550131 (E_RNA) where: Base-Base interactions energy: -1413.850 where: short stacking energy: -587.663 Base-Backbone interact. energy: -1.280 local terms energy: -654.420428 where: bonds (distance) C4'-P energy: -117.635 bonds (distance) P-C4' energy: -114.150 flat angles C4'-P-C4' energy: -136.290 flat angles P-C4'-P energy: -98.189 tors. eta vs tors. theta energy: -188.157 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1971.429310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.429310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.371882 (E_RNA) where: Base-Base interactions energy: -1354.848 where: short stacking energy: -571.126 Base-Backbone interact. energy: -0.182 local terms energy: -621.341950 where: bonds (distance) C4'-P energy: -117.785 bonds (distance) P-C4' energy: -106.499 flat angles C4'-P-C4' energy: -130.275 flat angles P-C4'-P energy: -83.474 tors. eta vs tors. theta energy: -183.308 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1905.874171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.874171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.965920 (E_RNA) where: Base-Base interactions energy: -1330.252 where: short stacking energy: -538.150 Base-Backbone interact. energy: -0.470 local terms energy: -576.243668 where: bonds (distance) C4'-P energy: -102.327 bonds (distance) P-C4' energy: -113.706 flat angles C4'-P-C4' energy: -118.405 flat angles P-C4'-P energy: -71.693 tors. eta vs tors. theta energy: -170.114 Dist. restrs. and SS energy: 1.092 (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: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1767.989405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.989405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.008653 (E_RNA) where: Base-Base interactions energy: -1229.980 where: short stacking energy: -516.832 Base-Backbone interact. energy: -0.340 local terms energy: -540.688631 where: bonds (distance) C4'-P energy: -100.100 bonds (distance) P-C4' energy: -92.359 flat angles C4'-P-C4' energy: -119.667 flat angles P-C4'-P energy: -71.996 tors. eta vs tors. theta energy: -156.566 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1648.852309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.852309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.096800 (E_RNA) where: Base-Base interactions energy: -1148.595 where: short stacking energy: -482.772 Base-Backbone interact. energy: -3.427 local terms energy: -502.074978 where: bonds (distance) C4'-P energy: -89.569 bonds (distance) P-C4' energy: -91.230 flat angles C4'-P-C4' energy: -116.768 flat angles P-C4'-P energy: -65.377 tors. eta vs tors. theta energy: -139.131 Dist. restrs. and SS energy: 5.244 (S_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: 417 Temperature: 1.300000 Total energy: -1593.305205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.305205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.331482 (E_RNA) where: Base-Base interactions energy: -1096.505 where: short stacking energy: -446.913 Base-Backbone interact. energy: 0.115 local terms energy: -501.942010 where: bonds (distance) C4'-P energy: -87.484 bonds (distance) P-C4' energy: -112.392 flat angles C4'-P-C4' energy: -101.580 flat angles P-C4'-P energy: -62.049 tors. eta vs tors. theta energy: -138.438 Dist. restrs. and SS energy: 5.026 (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: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1513.407770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.407770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.655471 (E_RNA) where: Base-Base interactions energy: -1013.758 where: short stacking energy: -434.733 Base-Backbone interact. energy: -2.967 local terms energy: -498.930230 where: bonds (distance) C4'-P energy: -104.530 bonds (distance) P-C4' energy: -99.752 flat angles C4'-P-C4' energy: -119.541 flat angles P-C4'-P energy: -56.779 tors. eta vs tors. theta energy: -118.328 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2289.081299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.081299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.781814 (E_RNA) where: Base-Base interactions energy: -1593.904 where: short stacking energy: -647.774 Base-Backbone interact. energy: -0.795 local terms energy: -697.083357 where: bonds (distance) C4'-P energy: -119.181 bonds (distance) P-C4' energy: -120.650 flat angles C4'-P-C4' energy: -152.027 flat angles P-C4'-P energy: -103.311 tors. eta vs tors. theta energy: -201.914 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: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2200.700817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.700817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.552158 (E_RNA) where: Base-Base interactions energy: -1525.607 where: short stacking energy: -626.900 Base-Backbone interact. energy: 0.381 local terms energy: -678.326306 where: bonds (distance) C4'-P energy: -118.216 bonds (distance) P-C4' energy: -120.861 flat angles C4'-P-C4' energy: -139.010 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -201.595 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2103.599577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.599577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.723766 (E_RNA) where: Base-Base interactions energy: -1458.336 where: short stacking energy: -612.732 Base-Backbone interact. energy: -2.060 local terms energy: -646.327115 where: bonds (distance) C4'-P energy: -118.977 bonds (distance) P-C4' energy: -114.464 flat angles C4'-P-C4' energy: -134.522 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -191.206 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: 4, replica: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2107.000971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.000971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.908802 (E_RNA) where: Base-Base interactions energy: -1481.640 where: short stacking energy: -608.983 Base-Backbone interact. energy: -2.603 local terms energy: -627.666455 where: bonds (distance) C4'-P energy: -110.081 bonds (distance) P-C4' energy: -107.045 flat angles C4'-P-C4' energy: -125.515 flat angles P-C4'-P energy: -83.657 tors. eta vs tors. theta energy: -201.368 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1966.603811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.603811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.211694 (E_RNA) where: Base-Base interactions energy: -1341.985 where: short stacking energy: -557.780 Base-Backbone interact. energy: -1.781 local terms energy: -624.445841 where: bonds (distance) C4'-P energy: -101.634 bonds (distance) P-C4' energy: -129.314 flat angles C4'-P-C4' energy: -129.154 flat angles P-C4'-P energy: -85.969 tors. eta vs tors. theta energy: -178.375 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1899.683661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.683661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.181943 (E_RNA) where: Base-Base interactions energy: -1294.081 where: short stacking energy: -552.569 Base-Backbone interact. energy: -2.104 local terms energy: -606.996787 where: bonds (distance) C4'-P energy: -104.023 bonds (distance) P-C4' energy: -121.132 flat angles C4'-P-C4' energy: -131.384 flat angles P-C4'-P energy: -75.912 tors. eta vs tors. theta energy: -174.546 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: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1769.655068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.655068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.466482 (E_RNA) where: Base-Base interactions energy: -1204.811 where: short stacking energy: -506.333 Base-Backbone interact. energy: -0.287 local terms energy: -569.368862 where: bonds (distance) C4'-P energy: -114.255 bonds (distance) P-C4' energy: -100.478 flat angles C4'-P-C4' energy: -122.581 flat angles P-C4'-P energy: -79.223 tors. eta vs tors. theta energy: -152.832 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1675.809684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.809684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.860592 (E_RNA) where: Base-Base interactions energy: -1149.255 where: short stacking energy: -483.209 Base-Backbone interact. energy: -0.512 local terms energy: -532.093751 where: bonds (distance) C4'-P energy: -80.190 bonds (distance) P-C4' energy: -114.944 flat angles C4'-P-C4' energy: -108.264 flat angles P-C4'-P energy: -79.370 tors. eta vs tors. theta energy: -149.326 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1571.100914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.100914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.306082 (E_RNA) where: Base-Base interactions energy: -1071.421 where: short stacking energy: -459.302 Base-Backbone interact. energy: -2.655 local terms energy: -506.230951 where: bonds (distance) C4'-P energy: -86.621 bonds (distance) P-C4' energy: -88.326 flat angles C4'-P-C4' energy: -118.720 flat angles P-C4'-P energy: -76.779 tors. eta vs tors. theta energy: -135.785 Dist. restrs. and SS energy: 9.205 (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: 418 Temperature: 1.350000 Total energy: -1506.338014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.338014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.812203 (E_RNA) where: Base-Base interactions energy: -1040.528 where: short stacking energy: -436.128 Base-Backbone interact. energy: 1.156 local terms energy: -471.439887 where: bonds (distance) C4'-P energy: -86.335 bonds (distance) P-C4' energy: -98.430 flat angles C4'-P-C4' energy: -103.133 flat angles P-C4'-P energy: -64.590 tors. eta vs tors. theta energy: -118.952 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)